A1IED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C7 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O8 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| O8 | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| N10 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| N12 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.46Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.48Å | |
| C19 | O23 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C21 | N22 | doub | 1.31Å | 1.31Å | Aromatic |
| C21 | C24 | sing | 1.48Å | 1.49Å | |
| N22 | O23 | sing | 1.21Å | 1.21Å | Aromatic |
| C24 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.33Å | Aromatic |
| N25 | C26 | doub | 1.33Å | 1.34Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C30 | sing | 1.48Å | 1.48Å | |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | N31 | sing | 1.35Å | 1.35Å | |
| C30 | O32 | doub | 1.21Å | 1.21Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| N31 | H20 | sing | 0.97Å | 1.00Å | |
| N31 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C7 | 110.2° | 109.5° |
| O1 | C2 | C3 | 110.2° | 109.5° |
| O1 | C2 | H3 | 109.8° | 109.4° |
| C2 | O1 | H2 | 109.5° | 114.0° |
| C7 | C2 | C3 | 109.9° | 109.5° |
| C2 | C7 | C6 | 110.8° | 109.5° |
| C7 | C2 | H3 | 108.3° | 109.5° |
| C2 | C7 | H11 | 109.2° | 109.5° |
| C2 | C7 | H12 | 109.1° | 109.4° |
| C2 | C3 | C4 | 111.6° | 109.5° |
| C3 | C2 | H3 | 108.3° | 109.5° |
| C2 | C3 | H5 | 108.9° | 109.5° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| C3 | C4 | C5 | 111.6° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.4° |
| C4 | C3 | H4 | 108.9° | 109.5° |
| C3 | C4 | H7 | 108.9° | 109.5° |
| C3 | C4 | H6 | 108.9° | 109.5° |
| C4 | C5 | C6 | 110.3° | 109.5° |
| C4 | C5 | O8 | 110.0° | 109.5° |
| C5 | C4 | H7 | 109.0° | 109.5° |
| C5 | C4 | H6 | 109.0° | 109.4° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C6 | C5 | O8 | 108.5° | 109.5° |
| C5 | C6 | C7 | 111.2° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.4° |
| C5 | C6 | H9 | 109.0° | 109.4° |
| C5 | O8 | C9 | 123.8° | 117.0° |
| O8 | C5 | H8 | 110.4° | 109.5° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| C7 | C6 | H9 | 109.1° | 109.5° |
| C6 | C7 | H11 | 109.1° | 109.5° |
| C6 | C7 | H12 | 109.1° | 109.5° |
| O8 | C9 | C18 | 118.8° | 119.4° |
| O8 | C9 | N10 | 121.0° | 119.4° |
| C18 | C9 | N10 | 120.1° | 121.3° |
| C9 | C18 | C17 | 119.5° | 119.0° |
| C9 | C18 | C19 | 123.3° | 120.5° |
| C9 | N10 | C11 | 122.0° | 121.8° |
| N10 | C11 | C16 | 120.6° | 120.1° |
| N10 | C11 | N12 | 132.7° | 132.9° |
| C16 | C11 | N12 | 106.8° | 107.0° |
| C11 | C16 | C15 | 106.5° | 106.2° |
| C11 | C16 | C17 | 119.7° | 119.7° |
| C11 | N12 | C14 | 110.1° | 110.1° |
| C11 | N12 | H1 | 124.9° | 125.0° |
| N12 | C14 | C15 | 110.0° | 109.9° |
| N12 | C14 | H13 | 125.0° | 125.1° |
| C14 | N12 | H1 | 124.9° | 125.0° |
| C14 | C15 | C16 | 106.6° | 106.9° |
| C15 | C14 | H13 | 125.0° | 125.1° |
| C14 | C15 | H14 | 126.7° | 126.5° |
| C15 | C16 | C17 | 133.8° | 134.1° |
| C16 | C15 | H14 | 126.7° | 126.6° |
| C16 | C17 | C18 | 118.1° | 118.0° |
| C16 | C17 | H15 | 120.9° | 121.0° |
| C17 | C18 | C19 | 117.2° | 120.5° |
| C18 | C17 | H15 | 120.9° | 121.0° |
| C18 | C19 | O23 | 125.6° | 126.8° |
| C18 | C19 | C20 | 128.5° | 126.9° |
| O23 | C19 | C20 | 105.6° | 106.3° |
| C19 | O23 | N22 | 112.1° | 111.7° |
| C19 | C20 | C21 | 104.5° | 103.9° |
| C19 | C20 | H16 | 127.8° | 128.0° |
| C20 | C21 | N22 | 106.0° | 106.3° |
| C20 | C21 | C24 | 127.0° | 126.8° |
| C21 | C20 | H16 | 127.8° | 128.1° |
| N22 | C21 | C24 | 126.9° | 126.8° |
| C21 | N22 | O23 | 111.8° | 111.8° |
| C21 | C24 | C29 | 118.1° | 119.6° |
| C21 | C24 | N25 | 121.2° | 119.7° |
| C29 | C24 | N25 | 120.6° | 120.7° |
| C24 | C29 | C28 | 120.0° | 119.3° |
| C24 | C29 | H19 | 120.0° | 120.3° |
| C24 | N25 | C26 | 121.0° | 121.5° |
| N25 | C26 | C27 | 120.8° | 120.7° |
| N25 | C26 | C30 | 120.6° | 119.6° |
| C27 | C26 | C30 | 118.5° | 119.7° |
| C26 | C27 | C28 | 119.6° | 119.3° |
| C26 | C27 | H17 | 120.2° | 120.4° |
| C26 | C30 | N31 | 120.2° | 120.0° |
| C26 | C30 | O32 | 119.5° | 120.0° |
| C27 | C28 | C29 | 117.9° | 118.5° |
| C28 | C27 | H17 | 120.2° | 120.4° |
| C27 | C28 | H18 | 121.1° | 120.7° |
| C29 | C28 | H18 | 121.0° | 120.8° |
| C28 | C29 | H19 | 120.0° | 120.4° |
| N31 | C30 | O32 | 120.3° | 120.0° |
| C30 | N31 | H20 | 120.0° | 120.0° |
| C30 | N31 | H21 | 120.0° | 120.0° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H7 | C4 | H6 | 109.5° | 109.4° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H20 | N31 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C7 | C3 | 121.7° | 120.0° |
| O1 | C2 | C7 | H3 | 120.1° | 120.0° |
| O1 | C2 | C3 | H3 | 120.1° | 120.0° |
| O1 | C2 | C3 | C4 | 178.0° | 60.0° |
| O1 | C2 | C7 | C6 | 178.9° | 60.0° |
| O1 | C2 | C3 | H5 | 57.6° | 60.0° |
| O1 | C2 | C3 | H4 | 61.8° | 180.0° |
| O1 | C2 | C7 | H11 | 60.9° | 180.0° |
| O1 | C2 | C7 | H12 | 58.7° | 60.0° |
| C7 | C2 | C3 | H3 | 118.2° | 120.0° |
| C7 | C2 | C3 | C4 | 56.3° | 60.0° |
| C2 | C7 | C6 | C5 | 57.8° | 60.0° |
| C2 | C7 | C6 | H11 | 120.2° | 120.1° |
| C2 | C7 | C6 | H12 | 120.2° | 120.0° |
| C7 | C2 | C3 | H5 | 64.1° | 180.0° |
| C7 | C2 | C3 | H4 | 176.5° | 60.0° |
| C7 | C2 | O1 | H2 | 180.0° | 180.0° |
| C2 | C7 | C6 | H10 | 178.1° | 59.9° |
| C2 | C7 | C6 | H9 | 62.4° | 180.0° |
| C2 | C7 | H11 | H12 | 119.4° | 119.9° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 55.6° | 60.0° |
| C3 | C2 | C7 | C6 | 57.2° | 60.0° |
| C2 | C3 | H5 | H4 | 119.0° | 120.0° |
| C3 | C2 | O1 | H2 | 58.5° | 60.0° |
| C2 | C3 | C4 | H7 | 176.0° | 60.0° |
| C2 | C3 | C4 | H6 | 64.7° | 180.0° |
| C3 | C2 | C7 | H11 | 177.4° | 60.0° |
| C3 | C2 | C7 | H12 | 63.0° | 180.0° |
| C3 | C4 | C5 | H7 | 120.3° | 120.1° |
| C3 | C4 | C5 | H6 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 54.8° | 60.0° |
| C3 | C4 | C5 | O8 | 64.8° | 180.0° |
| C4 | C3 | C2 | H3 | 61.9° | 180.0° |
| C4 | C3 | H5 | H4 | 119.0° | 120.0° |
| C3 | C4 | H7 | H6 | 119.0° | 120.0° |
| C3 | C4 | C5 | H8 | 174.2° | 60.0° |
| C4 | C5 | C6 | O8 | 120.5° | 120.0° |
| C4 | C5 | C6 | H8 | 119.4° | 120.0° |
| C4 | C5 | O8 | H8 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 56.0° | 60.0° |
| C4 | C5 | O8 | C9 | 97.7° | 150.0° |
| C5 | C4 | C3 | H5 | 64.6° | 180.0° |
| C5 | C4 | C3 | H4 | 176.0° | 60.0° |
| C5 | C4 | H7 | H6 | 119.1° | 119.9° |
| C4 | C5 | C6 | H10 | 176.3° | 60.0° |
| C4 | C5 | C6 | H9 | 64.3° | 180.0° |
| C6 | C5 | O8 | H8 | 119.2° | 120.0° |
| C5 | C6 | C7 | H10 | 120.2° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C6 | C5 | O8 | C9 | 141.6° | 90.0° |
| C6 | C5 | C4 | H7 | 175.1° | 60.1° |
| C6 | C5 | C4 | H6 | 65.5° | 180.0° |
| C5 | C6 | H10 | H9 | 119.2° | 119.9° |
| C5 | C6 | C7 | H11 | 178.0° | 60.0° |
| C5 | C6 | C7 | H12 | 62.4° | 180.0° |
| O8 | C5 | C6 | C7 | 64.5° | 180.0° |
| C5 | O8 | C9 | C18 | 178.7° | 180.0° |
| C5 | O8 | C9 | N10 | 0.9° | 0.2° |
| O8 | C5 | C4 | H7 | 55.5° | 59.9° |
| O8 | C5 | C4 | H6 | 174.9° | 60.0° |
| O8 | C5 | C6 | H10 | 55.8° | 60.0° |
| O8 | C5 | C6 | H9 | 175.2° | 60.0° |
| C6 | C7 | C2 | H3 | 60.9° | 180.0° |
| C7 | C6 | C5 | H8 | 175.4° | 60.0° |
| C7 | C6 | H10 | H9 | 119.2° | 120.1° |
| C6 | C7 | H11 | H12 | 119.4° | 120.0° |
| O8 | C9 | C18 | N10 | 179.6° | 179.7° |
| O8 | C9 | N10 | C11 | 179.8° | 179.7° |
| O8 | C9 | C18 | C17 | 179.6° | 180.0° |
| O8 | C9 | C18 | C19 | 2.8° | 0.0° |
| C9 | O8 | C5 | H8 | 22.5° | 30.0° |
| C18 | C9 | N10 | C11 | 0.6° | 0.5° |
| C9 | C18 | C17 | C16 | 0.7° | 0.0° |
| C9 | C18 | C17 | C19 | 177.7° | 180.0° |
| C9 | C18 | C19 | O23 | 171.7° | 50.0° |
| C9 | C18 | C19 | C20 | 15.0° | 130.3° |
| C9 | C18 | C17 | H15 | 179.3° | 180.0° |
| C9 | N10 | C11 | C16 | 0.4° | 0.5° |
| C9 | N10 | C11 | N12 | 179.6° | 179.8° |
| N10 | C9 | C18 | C17 | 0.1° | 0.3° |
| N10 | C9 | C18 | C19 | 177.7° | 179.7° |
| N10 | C11 | C16 | N12 | 180.0° | 179.8° |
| N10 | C11 | N12 | C14 | 179.4° | 179.7° |
| N10 | C11 | C16 | C15 | 179.7° | 179.8° |
| N10 | C11 | C16 | C17 | 0.3° | 0.2° |
| N10 | C11 | N12 | H1 | 0.6° | 0.2° |
| C16 | C11 | N12 | C14 | 0.6° | 0.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | C17 | 180.0° | 180.0° |
| C11 | C16 | C17 | C18 | 0.9° | 0.0° |
| C11 | C16 | C15 | H14 | 179.9° | 180.0° |
| C11 | C16 | C17 | H15 | 179.1° | 180.0° |
| C16 | C11 | N12 | H1 | 179.3° | 180.0° |
| C11 | N12 | C14 | H1 | 180.0° | 180.0° |
| C11 | N12 | C14 | C15 | 0.7° | 0.0° |
| N12 | C11 | C16 | C15 | 0.3° | 0.0° |
| N12 | C11 | C16 | C17 | 179.7° | 180.0° |
| C11 | N12 | C14 | H13 | 179.2° | 179.9° |
| N12 | C14 | C15 | H13 | 180.0° | 179.9° |
| N12 | C14 | C15 | C16 | 0.5° | 0.0° |
| N12 | C14 | C15 | H14 | 179.5° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | N12 | H1 | 179.3° | 180.0° |
| C15 | C16 | C17 | C18 | 179.2° | 180.0° |
| C16 | C15 | C14 | H13 | 179.5° | 179.9° |
| C15 | C16 | C17 | H15 | 0.8° | 0.0° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 177.1° | 180.0° |
| C17 | C16 | C15 | H14 | 0.1° | 0.0° |
| C17 | C18 | C19 | O23 | 10.7° | 130.0° |
| C17 | C18 | C19 | C20 | 162.6° | 49.7° |
| C18 | C19 | O23 | C20 | 174.5° | 179.7° |
| C18 | C19 | C20 | C21 | 177.6° | 180.0° |
| C18 | C19 | O23 | N22 | 177.4° | 179.8° |
| C19 | C18 | C17 | H15 | 2.9° | 0.0° |
| C18 | C19 | C20 | H16 | 2.4° | 0.1° |
| O23 | C19 | C20 | C21 | 3.2° | 0.3° |
| C19 | O23 | N22 | C21 | 1.1° | 0.4° |
| O23 | C19 | C20 | H16 | 176.8° | 179.8° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 2.7° | 0.1° |
| C19 | C20 | C21 | C24 | 179.6° | 179.9° |
| C20 | C19 | O23 | N22 | 2.8° | 0.4° |
| C20 | C21 | N22 | C24 | 176.9° | 179.8° |
| C20 | C21 | N22 | O23 | 1.1° | 0.2° |
| C20 | C21 | C24 | C29 | 159.4° | 180.0° |
| C20 | C21 | C24 | N25 | 17.0° | 0.4° |
| N22 | C21 | C24 | C29 | 16.9° | 0.2° |
| N22 | C21 | C24 | N25 | 166.7° | 179.8° |
| N22 | C21 | C20 | H16 | 177.3° | 180.0° |
| C24 | C21 | N22 | O23 | 178.0° | 179.6° |
| C21 | C24 | C29 | N25 | 176.5° | 179.6° |
| C21 | C24 | N25 | C26 | 178.1° | 179.9° |
| C21 | C24 | C29 | C28 | 178.4° | 180.0° |
| C24 | C21 | C20 | H16 | 0.4° | 0.2° |
| C21 | C24 | C29 | H19 | 1.6° | 0.1° |
| C29 | C24 | N25 | C26 | 1.7° | 0.3° |
| C24 | C29 | C28 | C27 | 1.2° | 0.0° |
| C24 | C29 | C28 | H19 | 180.0° | 179.9° |
| C24 | C29 | C28 | H18 | 178.8° | 179.7° |
| C24 | N25 | C26 | C27 | 0.7° | 0.0° |
| C24 | N25 | C26 | C30 | 179.5° | 179.8° |
| N25 | C24 | C29 | C28 | 2.0° | 0.3° |
| N25 | C24 | C29 | H19 | 178.1° | 179.8° |
| N25 | C26 | C27 | C30 | 179.7° | 179.8° |
| N25 | C26 | C27 | C28 | 0.0° | 0.3° |
| N25 | C26 | C30 | N31 | 1.5° | 0.2° |
| N25 | C26 | C30 | O32 | 177.9° | 179.8° |
| N25 | C26 | C27 | H17 | 180.0° | 179.8° |
| C26 | C27 | C28 | H17 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.3° | 0.3° |
| C27 | C26 | C30 | N31 | 178.7° | 180.0° |
| C27 | C26 | C30 | O32 | 1.9° | 0.0° |
| C26 | C27 | C28 | H18 | 179.7° | 180.0° |
| C30 | C26 | C27 | C28 | 179.8° | 180.0° |
| C26 | C30 | N31 | O32 | 179.4° | 180.0° |
| C30 | C26 | C27 | H17 | 0.2° | 0.0° |
| C26 | C30 | N31 | H20 | 179.4° | 0.0° |
| C26 | C30 | N31 | H21 | 0.6° | 180.0° |
| C27 | C28 | C29 | H18 | 180.0° | 179.8° |
| C27 | C28 | C29 | H19 | 178.8° | 180.0° |
| C29 | C28 | C27 | H17 | 179.7° | 179.8° |
| C30 | N31 | H20 | H21 | 180.0° | 180.0° |
| O32 | C30 | N31 | H20 | 0.0° | 180.0° |
| O32 | C30 | N31 | H21 | 180.0° | 0.0° |
| H3 | C2 | C3 | H5 | 177.8° | 60.0° |
| H3 | C2 | C3 | H4 | 58.4° | 60.0° |
| H3 | C2 | O1 | H2 | 60.8° | 60.0° |
| H3 | C2 | C7 | H11 | 59.2° | 60.0° |
| H3 | C2 | C7 | H12 | 178.9° | 60.0° |
| H5 | C3 | C4 | H7 | 55.7° | 59.9° |
| H5 | C3 | C4 | H6 | 175.0° | 60.1° |
| H4 | C3 | C4 | H7 | 63.7° | 180.0° |
| H4 | C3 | C4 | H6 | 55.6° | 60.0° |
| H13 | C14 | C15 | H14 | 0.5° | 0.1° |
| H13 | C14 | N12 | H1 | 0.8° | 0.1° |
| H17 | C27 | C28 | H18 | 0.3° | 0.1° |
| H18 | C28 | C29 | H19 | 1.2° | 0.2° |
| H7 | C4 | C5 | H8 | 65.5° | 180.0° |
| H6 | C4 | C5 | H8 | 53.9° | 60.0° |
| H8 | C5 | C6 | H10 | 64.4° | 180.0° |
| H8 | C5 | C6 | H9 | 55.1° | 60.0° |
| H10 | C6 | C7 | H11 | 61.7° | 180.0° |
| H10 | C6 | C7 | H12 | 57.9° | 60.0° |
| H9 | C6 | C7 | H11 | 57.8° | 59.9° |
| H9 | C6 | C7 | H12 | 177.4° | 60.1° |
