E82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C8 | sing | 1.53Å | 1.52Å | |
| C5 | C3 | sing | 1.53Å | 1.55Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| O25 | C24 | doub | 1.22Å | 1.27Å | |
| C34 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C26 | sing | 1.48Å | 1.52Å | |
| C24 | N1 | sing | 1.35Å | 1.29Å | |
| C11 | C14 | sing | 1.51Å | 1.49Å | |
| C3 | N1 | sing | 1.47Å | 1.52Å | |
| C3 | C15 | sing | 1.51Å | 1.46Å | |
| C26 | C27 | doub | 1.39Å | 1.42Å | Aromatic |
| C30 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C27 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C36 | sing | 1.48Å | 1.51Å | |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C36 | C37 | doub | 1.39Å | 1.37Å | Aromatic |
| C36 | C44 | sing | 1.39Å | 1.43Å | Aromatic |
| C37 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C44 | C42 | doub | 1.38Å | 1.38Å | Aromatic |
| N49 | C46 | sing | 1.47Å | 1.48Å | |
| C39 | C46 | sing | 1.51Å | 1.49Å | |
| C39 | C40 | doub | 1.38Å | 1.42Å | Aromatic |
| C42 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C42 | H2 | sing | 1.08Å | 1.08Å | |
| C44 | H3 | sing | 1.08Å | 1.08Å | |
| C46 | H4 | sing | 1.09Å | 1.10Å | |
| C46 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.08Å | 1.08Å | |
| C32 | H20 | sing | 1.08Å | 1.08Å | |
| C40 | H21 | sing | 1.08Å | 1.08Å | |
| C37 | H22 | sing | 1.08Å | 1.08Å | |
| N49 | H23 | sing | 1.01Å | 1.00Å | |
| N49 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C5 | C3 | 116.3° | 108.4° |
| C5 | C8 | C11 | 112.0° | 108.4° |
| C5 | C8 | H15 | 108.8° | 109.7° |
| C5 | C8 | H16 | 108.9° | 109.7° |
| C8 | C5 | H17 | 107.7° | 109.6° |
| C8 | C5 | H18 | 107.8° | 109.6° |
| C5 | C3 | N1 | 109.0° | 109.2° |
| C5 | C3 | C15 | 110.0° | 110.6° |
| C5 | C3 | H1 | 108.5° | 109.2° |
| C3 | C5 | H17 | 107.8° | 109.7° |
| C3 | C5 | H18 | 107.7° | 109.7° |
| C8 | C11 | C14 | 114.9° | 110.5° |
| C8 | C11 | H6 | 108.1° | 109.2° |
| C8 | C11 | H7 | 108.1° | 109.2° |
| C11 | C8 | H15 | 108.8° | 109.6° |
| C11 | C8 | H16 | 108.8° | 109.7° |
| O25 | C24 | C26 | 113.1° | 120.0° |
| O25 | C24 | N1 | 127.0° | 120.0° |
| C32 | C34 | C26 | 122.9° | 120.1° |
| C34 | C32 | C30 | 116.8° | 120.3° |
| C32 | C34 | H19 | 118.5° | 119.9° |
| C34 | C32 | H20 | 121.6° | 119.8° |
| C34 | C26 | C24 | 122.0° | 120.1° |
| C34 | C26 | C27 | 119.0° | 119.8° |
| C26 | C34 | H19 | 118.5° | 120.0° |
| C32 | C30 | C29 | 120.0° | 120.2° |
| C32 | C30 | H13 | 120.0° | 119.9° |
| C30 | C32 | H20 | 121.6° | 119.9° |
| C26 | C24 | N1 | 119.7° | 120.0° |
| C24 | C26 | C27 | 118.5° | 120.1° |
| C24 | N1 | C3 | 122.8° | 120.0° |
| C24 | N1 | H14 | 118.6° | 120.0° |
| C11 | C14 | C15 | 119.8° | 122.6° |
| C11 | C14 | C22 | 121.7° | 117.7° |
| C14 | C11 | H6 | 108.1° | 109.2° |
| C14 | C11 | H7 | 108.1° | 109.2° |
| N1 | C3 | C15 | 110.7° | 109.3° |
| N1 | C3 | H1 | 108.9° | 109.3° |
| C3 | N1 | H14 | 118.6° | 120.0° |
| C3 | C15 | C14 | 126.9° | 122.6° |
| C3 | C15 | C16 | 116.5° | 117.7° |
| C15 | C3 | H1 | 109.6° | 109.2° |
| C26 | C27 | C29 | 117.3° | 119.7° |
| C26 | C27 | H12 | 121.4° | 120.1° |
| C30 | C29 | C27 | 123.2° | 119.9° |
| C30 | C29 | C36 | 116.3° | 120.1° |
| C29 | C30 | H13 | 120.0° | 119.9° |
| C14 | C15 | C16 | 116.5° | 119.7° |
| C15 | C14 | C22 | 118.4° | 119.7° |
| C15 | C16 | C18 | 123.3° | 120.5° |
| C15 | C16 | H8 | 118.3° | 119.8° |
| C14 | C22 | C20 | 123.1° | 120.5° |
| C14 | C22 | H11 | 118.5° | 119.8° |
| C27 | C29 | C36 | 120.3° | 120.1° |
| C29 | C27 | H12 | 121.4° | 120.1° |
| C29 | C36 | C37 | 120.7° | 120.2° |
| C29 | C36 | C44 | 121.2° | 120.1° |
| C16 | C18 | C20 | 119.0° | 119.7° |
| C18 | C16 | H8 | 118.3° | 119.7° |
| C16 | C18 | H9 | 120.5° | 120.1° |
| C22 | C20 | C18 | 119.6° | 119.8° |
| C22 | C20 | H10 | 120.2° | 120.2° |
| C20 | C22 | H11 | 118.5° | 119.7° |
| C37 | C36 | C44 | 118.0° | 119.7° |
| C36 | C37 | C39 | 120.4° | 119.9° |
| C36 | C37 | H22 | 119.8° | 120.0° |
| C36 | C44 | C42 | 122.3° | 119.8° |
| C36 | C44 | H3 | 118.9° | 120.1° |
| C37 | C39 | C46 | 116.7° | 120.0° |
| C37 | C39 | C40 | 121.7° | 120.1° |
| C39 | C37 | H22 | 119.8° | 120.1° |
| C20 | C18 | H9 | 120.5° | 120.1° |
| C18 | C20 | H10 | 120.2° | 120.0° |
| C44 | C42 | C40 | 119.1° | 120.2° |
| C44 | C42 | H2 | 120.5° | 119.9° |
| C42 | C44 | H3 | 118.8° | 120.1° |
| N49 | C46 | C39 | 112.5° | 109.5° |
| N49 | C46 | H4 | 108.7° | 109.4° |
| N49 | C46 | H5 | 108.7° | 109.5° |
| C46 | N49 | H23 | 109.5° | 111.0° |
| C46 | N49 | H24 | 109.5° | 111.0° |
| C46 | C39 | C40 | 121.5° | 120.0° |
| C39 | C46 | H4 | 108.7° | 109.5° |
| C39 | C46 | H5 | 108.7° | 109.5° |
| C39 | C40 | C42 | 118.2° | 120.3° |
| C39 | C40 | H21 | 120.9° | 119.8° |
| C40 | C42 | H2 | 120.4° | 119.9° |
| C42 | C40 | H21 | 120.9° | 119.9° |
| H4 | C46 | H5 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.4° | 109.3° |
| H15 | C8 | H16 | 109.5° | 109.7° |
| H17 | C5 | H18 | 109.5° | 109.7° |
| H23 | N49 | H24 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C5 | C3 | H17 | 121.0° | 119.7° |
| C8 | C5 | C3 | H18 | 121.0° | 119.7° |
| C5 | C8 | C11 | H15 | 120.4° | 119.7° |
| C5 | C8 | C11 | H16 | 120.4° | 119.8° |
| C5 | C8 | C11 | C14 | 40.0° | 51.1° |
| C8 | C5 | C3 | N1 | 82.9° | 171.3° |
| C8 | C5 | C3 | C15 | 38.7° | 51.0° |
| C8 | C5 | C3 | H1 | 158.7° | 69.2° |
| C5 | C8 | C11 | H6 | 80.8° | 69.1° |
| C5 | C8 | C11 | H7 | 160.8° | 171.3° |
| C5 | C8 | H15 | H16 | 118.9° | 120.6° |
| C8 | C5 | H17 | H18 | 116.9° | 120.5° |
| C3 | C5 | C8 | C11 | 53.1° | 69.9° |
| C5 | C3 | N1 | C24 | 88.9° | 154.0° |
| C5 | C3 | N1 | C15 | 121.2° | 121.1° |
| C5 | C3 | N1 | H1 | 118.2° | 119.5° |
| C5 | C3 | C15 | H1 | 119.3° | 120.2° |
| C5 | C3 | C15 | C14 | 13.9° | 17.5° |
| C5 | C3 | C15 | C16 | 167.1° | 162.6° |
| C5 | C3 | N1 | H14 | 91.1° | 26.1° |
| C3 | C5 | C8 | H15 | 173.4° | 170.4° |
| C3 | C5 | C8 | H16 | 67.3° | 49.8° |
| C3 | C5 | H17 | H18 | 116.9° | 120.6° |
| C8 | C11 | C14 | H6 | 120.8° | 120.2° |
| C8 | C11 | C14 | H7 | 120.8° | 120.2° |
| C8 | C11 | C14 | C15 | 16.5° | 17.6° |
| C8 | C11 | C14 | C22 | 166.3° | 162.4° |
| C8 | C11 | H6 | H7 | 117.5° | 119.5° |
| C11 | C8 | H15 | H16 | 118.9° | 120.5° |
| C11 | C8 | C5 | H17 | 174.1° | 170.3° |
| C11 | C8 | C5 | H18 | 67.9° | 49.8° |
| O25 | C24 | C26 | C34 | 15.5° | 179.8° |
| O25 | C24 | C26 | N1 | 175.5° | 179.9° |
| O25 | C24 | N1 | C3 | 0.6° | 0.1° |
| O25 | C24 | C26 | C27 | 155.5° | 0.1° |
| O25 | C24 | N1 | H14 | 179.4° | 180.0° |
| C32 | C34 | C26 | H19 | 180.0° | 179.6° |
| C34 | C32 | C30 | H20 | 180.0° | 179.6° |
| C32 | C34 | C26 | C24 | 180.0° | 179.8° |
| C32 | C34 | C26 | C27 | 9.0° | 0.5° |
| C34 | C32 | C30 | C29 | 7.0° | 0.2° |
| C34 | C32 | C30 | H13 | 173.0° | 179.8° |
| C26 | C34 | C32 | C30 | 8.9° | 0.5° |
| C34 | C26 | C24 | C27 | 171.0° | 179.7° |
| C34 | C26 | C24 | N1 | 169.0° | 0.3° |
| C34 | C26 | C27 | C29 | 6.9° | 0.3° |
| C34 | C26 | C27 | H12 | 173.1° | 179.8° |
| C26 | C34 | C32 | H20 | 171.1° | 180.0° |
| C32 | C30 | C29 | H13 | 180.0° | 179.9° |
| C32 | C30 | C29 | C27 | 5.7° | 0.0° |
| C32 | C30 | C29 | C36 | 177.7° | 180.0° |
| C30 | C32 | C34 | H19 | 171.1° | 180.0° |
| C26 | C24 | N1 | C3 | 175.4° | 180.0° |
| C24 | C26 | C27 | C29 | 178.1° | 180.0° |
| C24 | C26 | C27 | H12 | 1.9° | 0.1° |
| C26 | C24 | N1 | H14 | 4.5° | 0.1° |
| C24 | C26 | C34 | H19 | 0.0° | 0.2° |
| C24 | N1 | C3 | H14 | 180.0° | 179.9° |
| C24 | N1 | C3 | C15 | 149.9° | 85.0° |
| N1 | C24 | C26 | C27 | 20.1° | 180.0° |
| C24 | N1 | C3 | H1 | 29.3° | 34.5° |
| C11 | C14 | C15 | C3 | 3.6° | 0.4° |
| C11 | C14 | C15 | C22 | 177.3° | 180.0° |
| C11 | C14 | C15 | C16 | 177.4° | 179.7° |
| C11 | C14 | C22 | C20 | 177.9° | 179.8° |
| C14 | C11 | H6 | H7 | 117.5° | 119.5° |
| C11 | C14 | C22 | H11 | 2.1° | 0.2° |
| C14 | C11 | C8 | H15 | 160.3° | 170.8° |
| C14 | C11 | C8 | H16 | 80.4° | 68.7° |
| N1 | C3 | C15 | H1 | 120.1° | 119.5° |
| N1 | C3 | C15 | C14 | 106.7° | 137.8° |
| N1 | C3 | C15 | C16 | 72.3° | 42.3° |
| N1 | C3 | C5 | H17 | 38.1° | 69.0° |
| N1 | C3 | C5 | H18 | 156.1° | 51.6° |
| C3 | C15 | C14 | C16 | 179.0° | 179.9° |
| C3 | C15 | C14 | C22 | 179.1° | 179.6° |
| C3 | C15 | C16 | C18 | 179.6° | 179.8° |
| C3 | C15 | C16 | H8 | 0.4° | 0.2° |
| C15 | C3 | N1 | H14 | 30.1° | 95.0° |
| C15 | C3 | C5 | H17 | 159.7° | 170.7° |
| C15 | C3 | C5 | H18 | 82.3° | 68.7° |
| C26 | C27 | C29 | C30 | 5.5° | 0.0° |
| C26 | C27 | C29 | H12 | 180.0° | 179.9° |
| C26 | C27 | C29 | C36 | 178.1° | 180.0° |
| C27 | C26 | C34 | H19 | 171.0° | 179.9° |
| C30 | C29 | C27 | C36 | 176.4° | 180.0° |
| C30 | C29 | C36 | C37 | 149.6° | 0.0° |
| C30 | C29 | C36 | C44 | 31.5° | 180.0° |
| C30 | C29 | C27 | H12 | 174.5° | 179.9° |
| C29 | C30 | C32 | H20 | 173.0° | 179.8° |
| C14 | C15 | C16 | C18 | 1.3° | 0.2° |
| C15 | C14 | C22 | C20 | 0.7° | 0.2° |
| C14 | C15 | C3 | H1 | 133.2° | 102.7° |
| C15 | C14 | C11 | H6 | 104.3° | 102.7° |
| C15 | C14 | C11 | H7 | 137.3° | 137.8° |
| C14 | C15 | C16 | H8 | 178.7° | 179.9° |
| C15 | C14 | C22 | H11 | 179.3° | 179.9° |
| C16 | C15 | C14 | C22 | 0.2° | 0.3° |
| C15 | C16 | C18 | H8 | 180.0° | 180.0° |
| C15 | C16 | C18 | C20 | 2.9° | 0.0° |
| C16 | C15 | C3 | H1 | 47.8° | 77.2° |
| C15 | C16 | C18 | H9 | 177.1° | 179.9° |
| C14 | C22 | C20 | H11 | 180.0° | 179.9° |
| C14 | C22 | C20 | C18 | 2.3° | 0.0° |
| C22 | C14 | C11 | H6 | 72.9° | 77.3° |
| C22 | C14 | C11 | H7 | 45.5° | 42.2° |
| C14 | C22 | C20 | H10 | 177.8° | 180.0° |
| C27 | C29 | C36 | C37 | 33.7° | 180.0° |
| C27 | C29 | C36 | C44 | 145.2° | 0.0° |
| C27 | C29 | C30 | H13 | 174.3° | 180.0° |
| C29 | C36 | C37 | C44 | 178.9° | 180.0° |
| C29 | C36 | C37 | C39 | 173.8° | 179.7° |
| C29 | C36 | C44 | C42 | 175.8° | 180.0° |
| C29 | C36 | C44 | H3 | 4.2° | 0.0° |
| C36 | C29 | C27 | H12 | 1.9° | 0.1° |
| C36 | C29 | C30 | H13 | 2.3° | 0.0° |
| C29 | C36 | C37 | H22 | 6.2° | 0.0° |
| C16 | C18 | C20 | C22 | 3.3° | 0.1° |
| C16 | C18 | C20 | H9 | 180.0° | 180.0° |
| C16 | C18 | C20 | H10 | 176.7° | 179.9° |
| C22 | C20 | C18 | H10 | 180.0° | 180.0° |
| C22 | C20 | C18 | H9 | 176.7° | 179.9° |
| C36 | C37 | C39 | H22 | 180.0° | 179.7° |
| C37 | C36 | C44 | C42 | 3.1° | 0.0° |
| C36 | C37 | C39 | C46 | 175.7° | 180.0° |
| C36 | C37 | C39 | C40 | 5.6° | 0.6° |
| C37 | C36 | C44 | H3 | 176.9° | 180.0° |
| C44 | C36 | C37 | C39 | 5.1° | 0.3° |
| C36 | C44 | C42 | H3 | 180.0° | 180.0° |
| C36 | C44 | C42 | C40 | 1.4° | 0.0° |
| C36 | C44 | C42 | H2 | 178.7° | 179.7° |
| C44 | C36 | C37 | H22 | 174.9° | 180.0° |
| C37 | C39 | C46 | N49 | 93.3° | 90.6° |
| C37 | C39 | C46 | C40 | 178.8° | 179.4° |
| C37 | C39 | C40 | C42 | 3.7° | 0.6° |
| C37 | C39 | C46 | H4 | 27.2° | 29.4° |
| C37 | C39 | C46 | H5 | 146.2° | 149.4° |
| C37 | C39 | C40 | H21 | 176.3° | 179.4° |
| C20 | C18 | C16 | H8 | 177.1° | 180.0° |
| C18 | C20 | C22 | H11 | 177.7° | 180.0° |
| C44 | C42 | C40 | C39 | 1.6° | 0.3° |
| C44 | C42 | C40 | H2 | 180.0° | 179.7° |
| C44 | C42 | C40 | H21 | 178.4° | 179.7° |
| N49 | C46 | C39 | H4 | 120.4° | 120.0° |
| N49 | C46 | C39 | H5 | 120.5° | 120.1° |
| N49 | C46 | C39 | C40 | 85.5° | 90.1° |
| N49 | C46 | H4 | H5 | 118.6° | 120.0° |
| C46 | N49 | H23 | H24 | 120.0° | 123.9° |
| C46 | C39 | C40 | C42 | 177.6° | 180.0° |
| C39 | C46 | H4 | H5 | 118.6° | 120.0° |
| C46 | C39 | C40 | H21 | 2.4° | 0.1° |
| C46 | C39 | C37 | H22 | 4.3° | 0.3° |
| C39 | C46 | N49 | H23 | 180.0° | 56.0° |
| C39 | C46 | N49 | H24 | 60.0° | 180.0° |
| C39 | C40 | C42 | H21 | 180.0° | 179.9° |
| C39 | C40 | C42 | H2 | 178.4° | 180.0° |
| C40 | C39 | C46 | H4 | 154.1° | 150.0° |
| C40 | C39 | C46 | H5 | 35.0° | 30.0° |
| C40 | C39 | C37 | H22 | 174.5° | 179.7° |
| C40 | C42 | C44 | H3 | 178.6° | 180.0° |
| H1 | C3 | N1 | H14 | 150.7° | 145.6° |
| H1 | C3 | C5 | H17 | 80.4° | 50.5° |
| H1 | C3 | C5 | H18 | 37.7° | 171.1° |
| H2 | C42 | C44 | H3 | 1.3° | 0.3° |
| H2 | C42 | C40 | H21 | 1.5° | 0.1° |
| H4 | C46 | N49 | H23 | 59.6° | 64.0° |
| H4 | C46 | N49 | H24 | 60.5° | 60.0° |
| H5 | C46 | N49 | H23 | 59.5° | 176.1° |
| H5 | C46 | N49 | H24 | 179.5° | 59.9° |
| H6 | C11 | C8 | H15 | 39.5° | 50.6° |
| H6 | C11 | C8 | H16 | 158.8° | 171.1° |
| H7 | C11 | C8 | H15 | 78.9° | 69.0° |
| H7 | C11 | C8 | H16 | 40.4° | 51.6° |
| H8 | C16 | C18 | H9 | 2.9° | 0.1° |
| H9 | C18 | C20 | H10 | 3.3° | 0.1° |
| H10 | C20 | C22 | H11 | 2.3° | 0.0° |
| H13 | C30 | C32 | H20 | 7.0° | 0.2° |
| H15 | C8 | C5 | H17 | 65.6° | 50.7° |
| H15 | C8 | C5 | H18 | 52.5° | 69.9° |
| H16 | C8 | C5 | H17 | 53.7° | 69.9° |
| H16 | C8 | C5 | H18 | 171.7° | 169.6° |
| H19 | C34 | C32 | H20 | 8.9° | 0.4° |
