49E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C27 | sing | 1.74Å | 1.68Å | |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.54Å | 1.49Å | |
| C29 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.54Å | 1.50Å | |
| C24 | C19 | sing | 1.51Å | 1.35Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.46Å | |
| C19 | N18 | sing | 1.47Å | 1.45Å | |
| C5 | C3 | sing | 1.55Å | 1.56Å | |
| C5 | N8 | sing | 1.46Å | 1.46Å | |
| N13 | C11 | sing | 1.34Å | 1.34Å | |
| N13 | C14 | doub | 1.31Å | 1.34Å | |
| N18 | C14 | sing | 1.37Å | 1.33Å | |
| N8 | C11 | sing | 1.36Å | 1.32Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.15Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.33Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.40Å | |
| N9 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| C12 | C10 | sing | 1.41Å | 1.32Å | Aromatic |
| C12 | C16 | sing | 1.42Å | 1.34Å | |
| N15 | C16 | sing | 1.35Å | 1.39Å | |
| C16 | O17 | doub | 1.22Å | 1.24Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C27 | C26 | 119.9° | 120.0° |
| CL | C27 | C28 | 118.7° | 120.0° |
| C26 | C27 | C28 | 121.4° | 119.9° |
| C27 | C26 | C25 | 119.5° | 120.0° |
| C27 | C26 | H17 | 120.2° | 120.0° |
| C27 | C28 | C29 | 119.0° | 120.0° |
| C27 | C28 | H16 | 120.5° | 120.0° |
| C26 | C25 | C24 | 118.7° | 120.0° |
| C25 | C26 | H17 | 120.3° | 120.0° |
| C26 | C25 | H18 | 120.7° | 120.0° |
| C28 | C29 | C24 | 120.1° | 120.0° |
| C28 | C29 | H15 | 120.0° | 120.0° |
| C29 | C28 | H16 | 120.5° | 120.0° |
| C25 | C24 | C29 | 121.4° | 120.0° |
| C25 | C24 | C19 | 126.2° | 120.0° |
| C24 | C25 | H18 | 120.6° | 120.0° |
| C1 | C2 | C3 | 103.0° | 106.6° |
| C2 | C1 | C4 | 97.7° | 106.6° |
| C1 | C2 | H1 | 111.1° | 110.1° |
| C1 | C2 | H2 | 111.1° | 110.0° |
| C2 | C1 | H19 | 112.3° | 110.0° |
| C2 | C1 | H20 | 112.3° | 110.0° |
| C2 | C3 | C5 | 97.1° | 104.2° |
| C3 | C2 | H1 | 111.1° | 110.0° |
| C3 | C2 | H2 | 111.1° | 110.0° |
| C2 | C3 | H3 | 112.5° | 110.5° |
| C2 | C3 | H4 | 112.5° | 110.5° |
| C29 | C24 | C19 | 112.4° | 120.0° |
| C24 | C29 | H15 | 120.0° | 120.0° |
| C1 | C4 | C5 | 104.6° | 104.3° |
| C1 | C4 | H5 | 110.7° | 110.5° |
| C1 | C4 | H6 | 110.7° | 110.6° |
| C4 | C1 | H19 | 112.3° | 110.0° |
| C4 | C1 | H20 | 112.3° | 110.1° |
| C24 | C19 | C20 | 119.6° | 109.5° |
| C24 | C19 | N18 | 117.3° | 109.4° |
| C24 | C19 | H11 | 94.0° | 109.5° |
| C4 | C5 | C3 | 106.7° | 102.8° |
| C4 | C5 | N8 | 112.5° | 110.8° |
| C5 | C4 | H5 | 110.7° | 110.5° |
| C5 | C4 | H6 | 110.7° | 110.5° |
| C4 | C5 | H7 | 109.0° | 110.7° |
| C20 | C19 | N18 | 121.8° | 109.5° |
| C20 | C19 | H11 | 93.7° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.5° |
| C19 | C20 | H13 | 109.5° | 109.4° |
| C19 | C20 | H14 | 109.5° | 109.4° |
| C19 | N18 | C14 | 125.9° | 120.0° |
| C19 | N18 | H10 | 117.0° | 120.1° |
| N18 | C19 | H11 | 93.7° | 109.5° |
| C3 | C5 | N8 | 110.2° | 110.8° |
| C5 | C3 | H3 | 112.5° | 110.4° |
| C5 | C3 | H4 | 112.5° | 110.6° |
| C3 | C5 | H7 | 108.5° | 110.7° |
| C5 | N8 | C11 | 125.8° | 125.8° |
| C5 | N8 | N9 | 122.5° | 125.9° |
| N8 | C5 | H7 | 109.8° | 110.8° |
| C11 | N13 | C14 | 118.6° | 121.1° |
| N13 | C11 | N8 | 131.6° | 133.9° |
| N13 | C11 | C12 | 122.1° | 119.5° |
| N13 | C14 | N18 | 123.0° | 118.9° |
| N13 | C14 | N15 | 120.1° | 122.1° |
| N18 | C14 | N15 | 116.9° | 118.9° |
| C14 | N18 | H10 | 117.1° | 120.0° |
| C11 | N8 | N9 | 111.7° | 108.3° |
| N8 | C11 | C12 | 106.3° | 106.6° |
| N8 | N9 | C10 | 110.2° | 109.5° |
| C11 | C12 | C10 | 104.5° | 107.2° |
| C11 | C12 | C16 | 122.6° | 118.6° |
| C14 | N15 | C16 | 119.7° | 120.3° |
| C14 | N15 | H9 | 120.1° | 119.9° |
| N9 | C10 | C12 | 107.3° | 108.4° |
| N9 | C10 | H8 | 126.4° | 125.8° |
| C10 | C12 | C16 | 132.9° | 134.2° |
| C12 | C10 | H8 | 126.3° | 125.8° |
| C12 | C16 | N15 | 116.9° | 118.3° |
| C12 | C16 | O17 | 122.3° | 120.9° |
| N15 | C16 | O17 | 120.8° | 120.8° |
| C16 | N15 | H9 | 120.1° | 119.8° |
| H1 | C2 | H2 | 109.4° | 110.0° |
| H3 | C3 | H4 | 109.4° | 110.5° |
| H5 | C4 | H6 | 109.5° | 110.4° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.4° |
| H19 | C1 | H20 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C27 | C26 | C28 | 180.0° | 179.7° |
| CL | C27 | C26 | C25 | 179.7° | 180.0° |
| CL | C27 | C28 | C29 | 180.0° | 179.7° |
| CL | C27 | C28 | H16 | 0.0° | 0.3° |
| CL | C27 | C26 | H17 | 0.3° | 0.3° |
| C27 | C26 | C25 | H17 | 180.0° | 179.8° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C27 | C26 | C25 | C24 | 0.4° | 0.5° |
| C26 | C27 | C28 | H16 | 180.0° | 180.0° |
| C27 | C26 | C25 | H18 | 179.5° | 180.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.3° |
| C27 | C28 | C29 | H16 | 180.0° | 179.9° |
| C27 | C28 | C29 | C24 | 0.1° | 0.1° |
| C27 | C28 | C29 | H15 | 179.9° | 180.0° |
| C28 | C27 | C26 | H17 | 179.7° | 179.9° |
| C26 | C25 | C24 | H18 | 180.0° | 179.4° |
| C26 | C25 | C24 | C29 | 0.3° | 0.6° |
| C26 | C25 | C24 | C19 | 179.2° | 179.7° |
| C28 | C29 | C24 | C25 | 0.0° | 0.3° |
| C28 | C29 | C24 | H15 | 180.0° | 179.9° |
| C28 | C29 | C24 | C19 | 179.0° | 179.9° |
| C25 | C24 | C29 | C19 | 179.0° | 179.7° |
| C25 | C24 | C19 | C20 | 98.7° | 80.2° |
| C25 | C24 | C19 | N18 | 94.1° | 39.7° |
| C25 | C24 | C19 | H11 | 2.2° | 159.7° |
| C25 | C24 | C29 | H15 | 180.0° | 179.8° |
| C24 | C25 | C26 | H17 | 179.6° | 179.7° |
| C1 | C2 | C3 | H1 | 118.9° | 119.3° |
| C1 | C2 | C3 | H2 | 119.0° | 119.3° |
| C2 | C1 | C4 | H19 | 118.0° | 119.2° |
| C2 | C1 | C4 | H20 | 118.0° | 119.3° |
| C2 | C1 | C4 | C5 | 36.7° | 23.6° |
| C1 | C2 | C3 | C5 | 49.4° | 23.6° |
| C1 | C2 | H1 | H2 | 123.0° | 121.4° |
| C1 | C2 | C3 | H3 | 68.6° | 95.0° |
| C1 | C2 | C3 | H4 | 167.3° | 142.4° |
| C2 | C1 | C4 | H5 | 82.5° | 95.1° |
| C2 | C1 | C4 | H6 | 155.9° | 142.3° |
| C2 | C1 | H19 | H20 | 125.5° | 121.4° |
| C3 | C2 | C1 | C4 | 55.7° | 0.0° |
| C2 | C3 | C5 | C4 | 25.1° | 37.9° |
| C2 | C3 | C5 | H3 | 117.9° | 118.7° |
| C2 | C3 | C5 | H4 | 117.9° | 118.7° |
| C2 | C3 | C5 | N8 | 147.5° | 156.2° |
| C3 | C2 | H1 | H2 | 123.0° | 121.4° |
| C2 | C3 | H3 | H4 | 125.8° | 122.6° |
| C2 | C3 | C5 | H7 | 92.3° | 80.4° |
| C3 | C2 | C1 | H19 | 173.7° | 119.3° |
| C3 | C2 | C1 | H20 | 62.3° | 119.3° |
| C29 | C24 | C19 | C20 | 82.3° | 100.0° |
| C29 | C24 | C19 | N18 | 84.9° | 140.0° |
| C29 | C24 | C19 | H11 | 178.8° | 20.0° |
| C24 | C29 | C28 | H16 | 179.8° | 180.0° |
| C29 | C24 | C25 | H18 | 179.7° | 180.0° |
| C1 | C4 | C5 | H5 | 119.2° | 118.7° |
| C1 | C4 | C5 | H6 | 119.2° | 118.8° |
| C1 | C4 | C5 | C3 | 7.8° | 37.9° |
| C1 | C4 | C5 | N8 | 113.1° | 156.2° |
| C4 | C1 | C2 | H1 | 174.7° | 119.3° |
| C4 | C1 | C2 | H2 | 63.3° | 119.3° |
| C1 | C4 | H5 | H6 | 122.3° | 122.7° |
| C1 | C4 | C5 | H7 | 124.8° | 80.3° |
| C4 | C1 | H19 | H20 | 125.5° | 121.5° |
| C24 | C19 | C20 | N18 | 166.7° | 120.0° |
| C24 | C19 | C20 | H11 | 96.7° | 120.0° |
| C24 | C19 | N18 | H11 | 96.4° | 120.0° |
| C24 | C19 | N18 | C14 | 65.4° | 155.0° |
| C24 | C19 | N18 | H10 | 114.5° | 25.0° |
| C24 | C19 | C20 | H12 | 180.0° | 60.0° |
| C24 | C19 | C20 | H13 | 60.0° | 180.0° |
| C24 | C19 | C20 | H14 | 60.0° | 60.0° |
| C19 | C24 | C29 | H15 | 1.0° | 0.1° |
| C19 | C24 | C25 | H18 | 0.8° | 0.3° |
| C4 | C5 | C3 | N8 | 122.4° | 118.4° |
| C4 | C5 | C3 | H7 | 117.4° | 118.3° |
| C4 | C5 | N8 | H7 | 121.6° | 123.3° |
| C4 | C5 | N8 | C11 | 97.2° | 120.0° |
| C4 | C5 | N8 | N9 | 84.7° | 59.7° |
| C4 | C5 | C3 | H3 | 92.8° | 80.8° |
| C4 | C5 | C3 | H4 | 143.0° | 156.6° |
| C5 | C4 | H5 | H6 | 122.2° | 122.5° |
| C5 | C4 | C1 | H19 | 154.7° | 95.7° |
| C5 | C4 | C1 | H20 | 81.3° | 142.8° |
| C20 | C19 | N18 | H11 | 96.6° | 120.0° |
| C20 | C19 | N18 | C14 | 127.6° | 85.0° |
| C20 | C19 | N18 | H10 | 52.4° | 95.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H14 | 120.0° | 120.0° |
| C19 | C20 | H13 | H14 | 120.0° | 119.9° |
| C19 | N18 | C14 | N13 | 3.7° | 0.0° |
| C19 | N18 | C14 | H10 | 180.0° | 180.0° |
| C19 | N18 | C14 | N15 | 177.6° | 179.9° |
| N18 | C19 | C20 | H12 | 13.4° | 60.0° |
| N18 | C19 | C20 | H13 | 133.4° | 60.1° |
| N18 | C19 | C20 | H14 | 106.7° | 180.0° |
| C3 | C5 | N8 | H7 | 119.4° | 123.3° |
| C3 | C5 | N8 | C11 | 143.8° | 126.7° |
| C3 | C5 | N8 | N9 | 34.2° | 53.7° |
| C5 | C3 | C2 | H1 | 168.3° | 95.7° |
| C5 | C3 | C2 | H2 | 69.6° | 142.9° |
| C5 | C3 | H3 | H4 | 125.8° | 122.7° |
| C3 | C5 | C4 | H5 | 111.4° | 80.8° |
| C3 | C5 | C4 | H6 | 127.0° | 156.7° |
| C5 | N8 | C11 | N13 | 2.1° | 0.0° |
| C5 | N8 | C11 | N9 | 178.2° | 179.7° |
| C5 | N8 | C11 | C12 | 178.4° | 180.0° |
| C5 | N8 | N9 | C10 | 178.7° | 180.0° |
| N8 | C5 | C3 | H3 | 29.5° | 37.6° |
| N8 | C5 | C3 | H4 | 94.6° | 85.0° |
| N8 | C5 | C4 | H5 | 127.6° | 37.6° |
| N8 | C5 | C4 | H6 | 6.1° | 84.9° |
| C11 | N13 | C14 | N18 | 178.3° | 180.0° |
| N13 | C11 | N8 | C12 | 179.5° | 180.0° |
| N13 | C11 | N8 | N9 | 179.6° | 179.7° |
| C11 | N13 | C14 | N15 | 0.4° | 0.2° |
| N13 | C11 | C12 | C10 | 179.4° | 179.8° |
| N13 | C11 | C12 | C16 | 0.2° | 0.0° |
| N13 | C14 | N18 | N15 | 178.7° | 179.8° |
| C14 | N13 | C11 | N8 | 179.7° | 180.0° |
| C14 | N13 | C11 | C12 | 0.2° | 0.1° |
| N13 | C14 | N15 | C16 | 0.5° | 0.2° |
| N13 | C14 | N15 | H9 | 179.5° | 180.0° |
| N13 | C14 | N18 | H10 | 176.3° | 180.0° |
| N18 | C14 | N15 | C16 | 178.3° | 180.0° |
| N18 | C14 | N15 | H9 | 1.7° | 0.2° |
| C14 | N18 | C19 | H11 | 31.0° | 35.0° |
| C11 | N8 | N9 | C10 | 0.3° | 0.3° |
| N8 | C11 | C12 | C10 | 0.1° | 0.2° |
| N8 | C11 | C12 | C16 | 179.8° | 180.0° |
| C11 | N8 | C5 | H7 | 24.4° | 3.3° |
| N9 | N8 | C11 | C12 | 0.1° | 0.3° |
| N8 | N9 | C10 | C12 | 0.4° | 0.2° |
| N9 | N8 | C5 | H7 | 153.7° | 177.0° |
| N8 | N9 | C10 | H8 | 179.5° | 180.0° |
| C11 | C12 | C10 | N9 | 0.3° | 0.0° |
| C11 | C12 | C10 | C16 | 179.6° | 179.8° |
| C11 | C12 | C16 | N15 | 0.3° | 0.0° |
| C11 | C12 | C16 | O17 | 179.6° | 180.0° |
| C11 | C12 | C10 | H8 | 179.6° | 179.8° |
| C14 | N15 | C16 | C12 | 0.5° | 0.1° |
| C14 | N15 | C16 | H9 | 180.0° | 179.8° |
| C14 | N15 | C16 | O17 | 179.8° | 179.9° |
| N15 | C14 | N18 | H10 | 2.4° | 0.2° |
| N9 | C10 | C12 | H8 | 180.0° | 179.8° |
| N9 | C10 | C12 | C16 | 179.9° | 179.8° |
| C10 | C12 | C16 | N15 | 179.2° | 179.8° |
| C10 | C12 | C16 | O17 | 0.1° | 0.2° |
| C12 | C16 | N15 | O17 | 179.3° | 179.9° |
| C16 | C12 | C10 | H8 | 0.0° | 0.0° |
| C12 | C16 | N15 | H9 | 179.6° | 179.9° |
| O17 | C16 | N15 | H9 | 0.3° | 0.1° |
| H1 | C2 | C3 | H3 | 50.4° | 145.7° |
| H1 | C2 | C3 | H4 | 73.7° | 23.1° |
| H1 | C2 | C1 | H19 | 67.3° | 0.0° |
| H1 | C2 | C1 | H20 | 56.6° | 121.4° |
| H2 | C2 | C3 | H3 | 172.5° | 24.3° |
| H2 | C2 | C3 | H4 | 48.3° | 98.3° |
| H2 | C2 | C1 | H19 | 54.8° | 121.5° |
| H2 | C2 | C1 | H20 | 178.7° | 0.0° |
| H3 | C3 | C5 | H7 | 149.8° | 161.0° |
| H4 | C3 | C5 | H7 | 25.7° | 38.4° |
| H5 | C4 | C5 | H7 | 5.6° | 161.0° |
| H5 | C4 | C1 | H19 | 35.5° | 145.7° |
| H5 | C4 | C1 | H20 | 159.5° | 24.2° |
| H6 | C4 | C5 | H7 | 116.0° | 38.5° |
| H6 | C4 | C1 | H19 | 86.1° | 23.1° |
| H6 | C4 | C1 | H20 | 37.9° | 98.4° |
| H10 | N18 | C19 | H11 | 149.1° | 145.0° |
| H11 | C19 | C20 | H12 | 83.3° | 180.0° |
| H11 | C19 | C20 | H13 | 36.7° | 59.9° |
| H11 | C19 | C20 | H14 | 156.7° | 60.0° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H15 | C29 | C28 | H16 | 0.1° | 0.1° |
| H17 | C26 | C25 | H18 | 0.5° | 0.2° |
