A1E2N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C20 | doub | 1.21Å | 1.26Å | |
| C20 | O05 | sing | 1.34Å | 1.26Å | |
| C20 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | N07 | sing | 1.46Å | 1.46Å | |
| O02 | C14 | doub | 1.22Å | 1.18Å | |
| N07 | C14 | sing | 1.35Å | 1.29Å | |
| N07 | C18 | sing | 1.35Å | 1.28Å | |
| O03 | C18 | doub | 1.22Å | 1.18Å | |
| C14 | N08 | sing | 1.35Å | 1.32Å | |
| C18 | N09 | sing | 1.34Å | 1.32Å | |
| N08 | C15 | sing | 1.46Å | 1.45Å | |
| N08 | C16 | sing | 1.37Å | 1.36Å | |
| N09 | C16 | doub | 1.32Å | 1.36Å | |
| C15 | C19 | sing | 1.51Å | 1.53Å | |
| C16 | N10 | sing | 1.37Å | 1.45Å | |
| C22 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C21 | sing | 1.40Å | 1.45Å | |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | CL01 | sing | 1.74Å | 1.78Å | |
| C27 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C32 | sing | 1.32Å | 1.35Å | Aromatic |
| C36 | C34 | doub | 1.39Å | 1.35Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | O06 | sing | 1.36Å | 1.40Å | |
| C32 | O06 | sing | 1.36Å | 1.40Å | |
| C32 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.36Å | Aromatic |
| O05 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C33 | H18 | sing | 1.08Å | 1.08Å | |
| C34 | H19 | sing | 1.08Å | 1.08Å | |
| C35 | H20 | sing | 1.08Å | 1.08Å | |
| C36 | H21 | sing | 1.08Å | 1.08Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C20 | O05 | 120.1° | 120.0° |
| O04 | C20 | C13 | 119.9° | 120.1° |
| O05 | C20 | C13 | 120.1° | 120.0° |
| C20 | O05 | H1 | 109.5° | 117.0° |
| C20 | C13 | C17 | 109.1° | 109.5° |
| C20 | C13 | C12 | 109.3° | 109.5° |
| C20 | C13 | H4 | 108.4° | 109.5° |
| C17 | C13 | C12 | 113.0° | 109.5° |
| C17 | C13 | H4 | 108.5° | 109.5° |
| C13 | C17 | H7 | 109.5° | 109.4° |
| C13 | C17 | H8 | 109.4° | 109.4° |
| C13 | C17 | H9 | 109.5° | 109.5° |
| C13 | C12 | N07 | 115.2° | 109.5° |
| C13 | C12 | H2 | 108.0° | 109.5° |
| C13 | C12 | H3 | 108.1° | 109.5° |
| C12 | C13 | H4 | 108.4° | 109.4° |
| C12 | N07 | C14 | 119.8° | 120.0° |
| C12 | N07 | C18 | 120.5° | 120.0° |
| N07 | C12 | H2 | 108.0° | 109.5° |
| N07 | C12 | H3 | 108.0° | 109.5° |
| O02 | C14 | N07 | 119.0° | 120.2° |
| O02 | C14 | N08 | 119.6° | 120.2° |
| C14 | N07 | C18 | 119.7° | 119.9° |
| N07 | C14 | N08 | 121.4° | 119.6° |
| N07 | C18 | O03 | 120.0° | 119.8° |
| N07 | C18 | N09 | 120.8° | 120.4° |
| O03 | C18 | N09 | 119.2° | 119.8° |
| C14 | N08 | C15 | 118.9° | 120.2° |
| C14 | N08 | C16 | 122.0° | 119.6° |
| C18 | N09 | C16 | 123.3° | 120.5° |
| C15 | N08 | C16 | 119.1° | 120.2° |
| N08 | C15 | C19 | 111.7° | 109.5° |
| N08 | C15 | H5 | 108.9° | 109.5° |
| N08 | C15 | H6 | 108.9° | 109.5° |
| N08 | C16 | N09 | 112.9° | 120.1° |
| N08 | C16 | N10 | 124.1° | 120.0° |
| N09 | C16 | N10 | 123.0° | 120.0° |
| C15 | C19 | C22 | 120.5° | 120.0° |
| C15 | C19 | C23 | 119.8° | 120.0° |
| C19 | C15 | H5 | 108.9° | 109.5° |
| C19 | C15 | H6 | 108.9° | 109.4° |
| C16 | N10 | C21 | 119.3° | 120.0° |
| C16 | N10 | H22 | 120.4° | 120.0° |
| C19 | C22 | C24 | 120.3° | 120.0° |
| C22 | C19 | C23 | 119.7° | 120.0° |
| C19 | C22 | H10 | 119.9° | 120.0° |
| C22 | C24 | C28 | 119.8° | 120.0° |
| C24 | C22 | H10 | 119.9° | 120.0° |
| C22 | C24 | H12 | 120.1° | 120.0° |
| C19 | C23 | C25 | 120.1° | 120.0° |
| C19 | C23 | H11 | 119.9° | 120.0° |
| C24 | C28 | C25 | 120.0° | 120.0° |
| C24 | C28 | CL01 | 120.1° | 120.0° |
| C28 | C24 | H12 | 120.1° | 120.0° |
| N10 | C21 | C27 | 120.8° | 120.0° |
| N10 | C21 | C26 | 119.3° | 120.1° |
| C21 | N10 | H22 | 120.3° | 120.0° |
| C23 | C25 | C28 | 120.0° | 120.0° |
| C25 | C23 | H11 | 119.9° | 120.0° |
| C23 | C25 | H13 | 120.0° | 120.0° |
| C27 | C21 | C26 | 119.9° | 119.9° |
| C21 | C27 | C30 | 120.0° | 120.0° |
| C21 | C27 | H15 | 120.0° | 120.0° |
| C21 | C26 | C29 | 120.0° | 120.0° |
| C21 | C26 | H14 | 120.0° | 120.0° |
| C25 | C28 | CL01 | 119.9° | 120.0° |
| C28 | C25 | H13 | 120.0° | 120.0° |
| C27 | C30 | C31 | 120.0° | 120.0° |
| C30 | C27 | H15 | 120.0° | 120.0° |
| C27 | C30 | H17 | 120.0° | 120.0° |
| N11 | C35 | C36 | 120.1° | 120.8° |
| C35 | N11 | C32 | 120.2° | 121.7° |
| N11 | C35 | H20 | 119.9° | 119.6° |
| C35 | C36 | C34 | 119.8° | 119.3° |
| C36 | C35 | H20 | 119.9° | 119.6° |
| C35 | C36 | H21 | 120.1° | 120.4° |
| C26 | C29 | C31 | 120.3° | 120.0° |
| C29 | C26 | H14 | 120.0° | 120.0° |
| C26 | C29 | H16 | 119.9° | 120.0° |
| N11 | C32 | O06 | 121.3° | 119.7° |
| N11 | C32 | C33 | 119.8° | 120.6° |
| C36 | C34 | C33 | 119.9° | 118.5° |
| C36 | C34 | H19 | 120.1° | 120.8° |
| C34 | C36 | H21 | 120.1° | 120.3° |
| C30 | C31 | C29 | 119.8° | 120.0° |
| C30 | C31 | O06 | 121.0° | 120.0° |
| C31 | C30 | H17 | 120.0° | 120.0° |
| C29 | C31 | O06 | 119.2° | 120.0° |
| C31 | C29 | H16 | 119.8° | 120.0° |
| C31 | O06 | C32 | 113.2° | 118.0° |
| O06 | C32 | C33 | 118.9° | 119.7° |
| C32 | C33 | C34 | 120.1° | 119.1° |
| C32 | C33 | H18 | 119.9° | 120.4° |
| C34 | C33 | H18 | 119.9° | 120.5° |
| C33 | C34 | H19 | 120.0° | 120.7° |
| H2 | C12 | H3 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C20 | O05 | C13 | 179.9° | 180.0° |
| O04 | C20 | C13 | C17 | 150.8° | 119.9° |
| O04 | C20 | C13 | C12 | 85.2° | 0.1° |
| O04 | C20 | O05 | H1 | 0.0° | 0.0° |
| O04 | C20 | C13 | H4 | 32.8° | 120.0° |
| O05 | C20 | C13 | C17 | 29.1° | 60.0° |
| O05 | C20 | C13 | C12 | 94.9° | 180.0° |
| O05 | C20 | C13 | H4 | 147.1° | 60.0° |
| C20 | C13 | C17 | C12 | 121.8° | 120.0° |
| C20 | C13 | C17 | H4 | 118.0° | 120.0° |
| C20 | C13 | C12 | H4 | 118.0° | 120.0° |
| C20 | C13 | C12 | N07 | 100.6° | 175.0° |
| C13 | C20 | O05 | H1 | 179.9° | 180.0° |
| C20 | C13 | C12 | H2 | 20.2° | 65.0° |
| C20 | C13 | C12 | H3 | 138.6° | 54.9° |
| C20 | C13 | C17 | H7 | 180.0° | 60.0° |
| C20 | C13 | C17 | H8 | 60.0° | 180.0° |
| C20 | C13 | C17 | H9 | 60.0° | 60.0° |
| C17 | C13 | C12 | H4 | 120.3° | 120.0° |
| C17 | C13 | C12 | N07 | 21.1° | 65.0° |
| C17 | C13 | C12 | H2 | 141.9° | 55.0° |
| C17 | C13 | C12 | H3 | 99.7° | 175.0° |
| C13 | C17 | H7 | H8 | 120.0° | 120.0° |
| C13 | C17 | H7 | H9 | 120.0° | 120.0° |
| C13 | C17 | H8 | H9 | 120.0° | 120.0° |
| C13 | C12 | N07 | H2 | 120.8° | 120.1° |
| C13 | C12 | N07 | H3 | 120.8° | 120.1° |
| C13 | C12 | N07 | C14 | 98.4° | 90.0° |
| C13 | C12 | N07 | C18 | 83.4° | 90.0° |
| C13 | C12 | H2 | H3 | 117.4° | 120.0° |
| C12 | C13 | C17 | H7 | 58.2° | 60.0° |
| C12 | C13 | C17 | H8 | 178.2° | 60.0° |
| C12 | C13 | C17 | H9 | 61.8° | 180.0° |
| C12 | N07 | C14 | O02 | 1.6° | 0.3° |
| C12 | N07 | C14 | C18 | 178.2° | 180.0° |
| C12 | N07 | C18 | O03 | 1.3° | 0.0° |
| C12 | N07 | C14 | N08 | 179.6° | 180.0° |
| C12 | N07 | C18 | N09 | 179.5° | 180.0° |
| N07 | C12 | H2 | H3 | 117.4° | 119.9° |
| N07 | C12 | C13 | H4 | 141.4° | 55.0° |
| O02 | C14 | N07 | N08 | 178.8° | 179.7° |
| O02 | C14 | N07 | C18 | 179.8° | 179.7° |
| O02 | C14 | N08 | C15 | 0.3° | 0.3° |
| O02 | C14 | N08 | C16 | 179.6° | 179.7° |
| C14 | N07 | C18 | O03 | 179.4° | 180.0° |
| C14 | N07 | C18 | N09 | 1.3° | 0.0° |
| N07 | C14 | N08 | C15 | 179.1° | 180.0° |
| N07 | C14 | N08 | C16 | 0.8° | 0.0° |
| C14 | N07 | C12 | H2 | 140.7° | 30.1° |
| C14 | N07 | C12 | H3 | 22.4° | 150.0° |
| N07 | C18 | O03 | N09 | 179.3° | 180.0° |
| C18 | N07 | C14 | N08 | 1.4° | 0.0° |
| N07 | C18 | N09 | C16 | 0.6° | 0.1° |
| C18 | N07 | C12 | H2 | 37.4° | 149.9° |
| C18 | N07 | C12 | H3 | 155.8° | 30.0° |
| O03 | C18 | N09 | C16 | 179.9° | 180.0° |
| C14 | N08 | C15 | C16 | 179.9° | 179.9° |
| C14 | N08 | C16 | N09 | 0.1° | 0.0° |
| C14 | N08 | C15 | C19 | 82.8° | 90.0° |
| C14 | N08 | C16 | N10 | 179.8° | 180.0° |
| C14 | N08 | C15 | H5 | 37.5° | 30.0° |
| C14 | N08 | C15 | H6 | 156.9° | 150.0° |
| C18 | N09 | C16 | N08 | 0.0° | 0.1° |
| C18 | N09 | C16 | N10 | 179.9° | 180.0° |
| C15 | N08 | C16 | N09 | 179.8° | 180.0° |
| N08 | C15 | C19 | H5 | 120.3° | 120.0° |
| N08 | C15 | C19 | H6 | 120.3° | 120.0° |
| C15 | N08 | C16 | N10 | 0.3° | 0.1° |
| N08 | C15 | C19 | C22 | 88.7° | 89.7° |
| N08 | C15 | C19 | C23 | 92.1° | 90.0° |
| N08 | C15 | H5 | H6 | 119.0° | 120.0° |
| N08 | C16 | N09 | N10 | 179.9° | 180.0° |
| C16 | N08 | C15 | C19 | 97.3° | 90.0° |
| N08 | C16 | N10 | C21 | 150.3° | 174.4° |
| C16 | N08 | C15 | H5 | 142.4° | 150.0° |
| C16 | N08 | C15 | H6 | 23.1° | 30.0° |
| N08 | C16 | N10 | H22 | 29.7° | 5.6° |
| N09 | C16 | N10 | C21 | 29.5° | 5.6° |
| N09 | C16 | N10 | H22 | 150.4° | 174.4° |
| C15 | C19 | C22 | C23 | 179.2° | 179.7° |
| C15 | C19 | C22 | C24 | 179.6° | 180.0° |
| C15 | C19 | C23 | C25 | 179.6° | 180.0° |
| C19 | C15 | H5 | H6 | 119.0° | 119.9° |
| C15 | C19 | C22 | H10 | 0.5° | 0.1° |
| C15 | C19 | C23 | H11 | 0.3° | 0.0° |
| C16 | N10 | C21 | H22 | 180.0° | 180.0° |
| C16 | N10 | C21 | C27 | 126.0° | 142.2° |
| C16 | N10 | C21 | C26 | 54.4° | 38.2° |
| C19 | C22 | C24 | H10 | 180.0° | 179.9° |
| C19 | C22 | C24 | C28 | 0.1° | 0.1° |
| C22 | C19 | C23 | C25 | 0.4° | 0.3° |
| C22 | C19 | C15 | H5 | 31.6° | 30.3° |
| C22 | C19 | C15 | H6 | 151.0° | 150.3° |
| C22 | C19 | C23 | H11 | 179.5° | 179.7° |
| C19 | C22 | C24 | H12 | 179.9° | 180.0° |
| C24 | C22 | C19 | C23 | 0.4° | 0.3° |
| C22 | C24 | C28 | H12 | 180.0° | 180.0° |
| C22 | C24 | C28 | C25 | 0.1° | 0.2° |
| C22 | C24 | C28 | CL01 | 179.9° | 180.0° |
| C19 | C23 | C25 | H11 | 180.0° | 180.0° |
| C19 | C23 | C25 | C28 | 0.3° | 0.0° |
| C23 | C19 | C15 | H5 | 147.6° | 150.0° |
| C23 | C19 | C15 | H6 | 28.2° | 30.0° |
| C23 | C19 | C22 | H10 | 179.7° | 179.8° |
| C19 | C23 | C25 | H13 | 179.7° | 180.0° |
| C24 | C28 | C25 | C23 | 0.0° | 0.2° |
| C24 | C28 | C25 | CL01 | 180.0° | 179.8° |
| C28 | C24 | C22 | H10 | 179.9° | 180.0° |
| C24 | C28 | C25 | H13 | 180.0° | 179.8° |
| N10 | C21 | C27 | C26 | 179.6° | 179.7° |
| N10 | C21 | C27 | C30 | 179.7° | 179.8° |
| N10 | C21 | C26 | C29 | 179.8° | 179.7° |
| N10 | C21 | C26 | H14 | 0.1° | 0.3° |
| N10 | C21 | C27 | H15 | 0.3° | 0.3° |
| C23 | C25 | C28 | H13 | 180.0° | 180.0° |
| C23 | C25 | C28 | CL01 | 180.0° | 180.0° |
| C21 | C27 | C30 | H15 | 180.0° | 179.9° |
| C27 | C21 | C26 | C29 | 0.2° | 0.0° |
| C21 | C27 | C30 | C31 | 0.5° | 0.1° |
| C27 | C21 | C26 | H14 | 179.8° | 179.9° |
| C21 | C27 | C30 | H17 | 179.6° | 180.0° |
| C27 | C21 | N10 | H22 | 54.0° | 37.9° |
| C26 | C21 | C27 | C30 | 0.1° | 0.1° |
| C21 | C26 | C29 | H14 | 180.0° | 180.0° |
| C21 | C26 | C29 | C31 | 0.3° | 0.0° |
| C26 | C21 | C27 | H15 | 179.9° | 180.0° |
| C21 | C26 | C29 | H16 | 179.7° | 180.0° |
| C26 | C21 | N10 | H22 | 125.7° | 141.8° |
| C28 | C25 | C23 | H11 | 179.7° | 180.0° |
| C25 | C28 | C24 | H12 | 179.9° | 179.8° |
| CL01 | C28 | C24 | H12 | 0.1° | 0.0° |
| CL01 | C28 | C25 | H13 | 0.0° | 0.0° |
| C27 | C30 | C31 | H17 | 180.0° | 179.9° |
| C27 | C30 | C31 | C29 | 0.9° | 0.1° |
| C27 | C30 | C31 | O06 | 179.7° | 180.0° |
| N11 | C35 | C36 | H20 | 180.0° | 179.5° |
| N11 | C35 | C36 | C34 | 0.2° | 0.2° |
| C35 | N11 | C32 | O06 | 179.9° | 179.7° |
| C35 | N11 | C32 | C33 | 0.5° | 0.4° |
| N11 | C35 | C36 | H21 | 179.9° | 180.0° |
| C36 | C35 | N11 | C32 | 0.4° | 0.4° |
| C35 | C36 | C34 | H21 | 180.0° | 179.8° |
| C35 | C36 | C34 | C33 | 0.1° | 0.0° |
| C35 | C36 | C34 | H19 | 179.9° | 180.0° |
| C26 | C29 | C31 | C30 | 0.9° | 0.0° |
| C26 | C29 | C31 | H16 | 180.0° | 180.0° |
| C26 | C29 | C31 | O06 | 179.6° | 180.0° |
| N11 | C32 | O06 | C31 | 14.2° | 5.0° |
| N11 | C32 | O06 | C33 | 179.4° | 179.8° |
| N11 | C32 | C33 | C34 | 0.5° | 0.2° |
| N11 | C32 | C33 | H18 | 179.5° | 179.8° |
| C32 | N11 | C35 | H20 | 179.6° | 180.0° |
| C36 | C34 | C33 | C32 | 0.3° | 0.0° |
| C36 | C34 | C33 | H19 | 180.0° | 180.0° |
| C36 | C34 | C33 | H18 | 179.8° | 179.9° |
| C34 | C36 | C35 | H20 | 179.9° | 179.8° |
| C30 | C31 | C29 | O06 | 178.7° | 180.0° |
| C30 | C31 | O06 | C32 | 69.4° | 102.3° |
| C31 | C30 | C27 | H15 | 179.5° | 180.0° |
| C30 | C31 | C29 | H16 | 179.1° | 180.0° |
| C29 | C31 | O06 | C32 | 111.9° | 77.7° |
| C31 | C29 | C26 | H14 | 179.7° | 180.0° |
| C29 | C31 | C30 | H17 | 179.1° | 179.9° |
| C31 | O06 | C32 | C33 | 166.4° | 175.2° |
| O06 | C31 | C29 | H16 | 0.4° | 0.0° |
| O06 | C31 | C30 | H17 | 0.4° | 0.1° |
| O06 | C32 | C33 | C34 | 179.9° | 180.0° |
| O06 | C32 | C33 | H18 | 0.1° | 0.0° |
| C32 | C33 | C34 | H18 | 180.0° | 180.0° |
| C32 | C33 | C34 | H19 | 179.7° | 180.0° |
| C33 | C34 | C36 | H21 | 179.9° | 179.7° |
| H2 | C12 | C13 | H4 | 97.8° | 175.0° |
| H3 | C12 | C13 | H4 | 20.6° | 65.0° |
| H4 | C13 | C17 | H7 | 62.0° | 180.0° |
| H4 | C13 | C17 | H8 | 58.0° | 60.0° |
| H4 | C13 | C17 | H9 | 178.0° | 60.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.1° |
| H10 | C22 | C24 | H12 | 0.1° | 0.1° |
| H11 | C23 | C25 | H13 | 0.3° | 0.0° |
| H14 | C26 | C29 | H16 | 0.3° | 0.0° |
| H15 | C27 | C30 | H17 | 0.5° | 0.1° |
| H18 | C33 | C34 | H19 | 0.3° | 0.0° |
| H19 | C34 | C36 | H21 | 0.1° | 0.2° |
| H20 | C35 | C36 | H21 | 0.1° | 0.5° |
