A1EH0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.43Å | Aromatic |
| N | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C1 | doub | 1.46Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.52Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| C | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | O1 | sing | 1.44Å | 1.45Å | |
| C12 | C21 | sing | 1.51Å | 1.50Å | |
| O1 | C15 | sing | 1.44Å | 1.44Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.74Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N | 124.6° | 120.9° |
| C3 | C4 | C5 | 123.7° | 122.2° |
| C3 | C4 | C9 | 117.7° | 118.6° |
| C4 | C3 | H2 | 117.7° | 119.5° |
| C3 | N | C2 | 117.3° | 123.7° |
| N | C3 | H2 | 117.7° | 119.6° |
| C4 | C5 | C6 | 121.4° | 119.5° |
| C5 | C4 | C9 | 118.6° | 119.2° |
| C4 | C5 | H3 | 119.3° | 120.3° |
| C5 | C6 | C7 | 120.1° | 121.1° |
| C6 | C5 | H3 | 119.3° | 120.2° |
| C5 | C6 | H4 | 119.9° | 119.5° |
| C4 | C9 | C1 | 117.3° | 117.7° |
| C4 | C9 | C8 | 118.0° | 119.8° |
| N | C2 | C1 | 124.5° | 121.3° |
| N | C2 | H1 | 117.8° | 119.3° |
| C6 | C7 | C8 | 120.8° | 121.0° |
| C7 | C6 | H4 | 119.9° | 119.4° |
| C6 | C7 | H5 | 119.6° | 119.5° |
| C2 | C1 | C9 | 118.6° | 117.7° |
| C2 | C1 | C | 120.5° | 121.2° |
| C1 | C2 | H1 | 117.8° | 119.3° |
| C1 | C9 | C8 | 124.7° | 122.4° |
| C9 | C1 | C | 120.9° | 121.1° |
| C9 | C8 | C7 | 121.2° | 119.4° |
| C9 | C8 | H6 | 119.4° | 120.3° |
| C8 | C7 | H5 | 119.6° | 119.5° |
| C7 | C8 | H6 | 119.4° | 120.3° |
| C1 | C | O | 120.8° | 120.0° |
| C1 | C | N1 | 117.8° | 120.0° |
| O | C | N1 | 121.5° | 120.0° |
| C | N1 | C14 | 123.3° | 120.6° |
| C | N1 | C10 | 122.5° | 120.6° |
| C14 | N1 | C10 | 114.1° | 118.9° |
| N1 | C14 | C13 | 110.4° | 109.0° |
| N1 | C14 | H13 | 109.3° | 109.6° |
| N1 | C14 | H14 | 109.2° | 109.6° |
| N1 | C10 | C11 | 111.8° | 108.7° |
| N1 | C10 | H7 | 108.9° | 109.5° |
| N1 | C10 | H8 | 108.9° | 109.6° |
| C14 | C13 | C12 | 111.4° | 109.4° |
| C14 | C13 | H11 | 109.0° | 109.5° |
| C14 | C13 | H12 | 109.0° | 109.4° |
| C13 | C14 | H13 | 109.2° | 109.5° |
| C13 | C14 | H14 | 109.3° | 109.4° |
| C10 | C11 | C12 | 111.9° | 109.4° |
| C11 | C10 | H7 | 108.9° | 109.6° |
| C11 | C10 | H8 | 108.9° | 109.6° |
| C10 | C11 | H9 | 108.9° | 109.5° |
| C10 | C11 | H10 | 108.9° | 109.5° |
| C13 | C12 | C11 | 110.0° | 110.3° |
| C13 | C12 | O1 | 109.9° | 109.9° |
| C13 | C12 | C21 | 112.6° | 110.2° |
| C12 | C13 | H11 | 109.0° | 109.5° |
| C12 | C13 | H12 | 109.0° | 109.5° |
| C11 | C12 | O1 | 108.4° | 109.9° |
| C11 | C12 | C21 | 112.1° | 110.2° |
| C12 | C11 | H9 | 108.9° | 109.5° |
| C12 | C11 | H10 | 108.9° | 109.5° |
| O1 | C12 | C21 | 103.6° | 106.3° |
| C12 | O1 | C15 | 111.5° | 104.8° |
| C12 | C21 | C20 | 128.6° | 132.9° |
| C12 | C21 | C16 | 111.2° | 107.1° |
| O1 | C15 | C16 | 105.8° | 106.0° |
| O1 | C15 | H15 | 110.4° | 110.1° |
| O1 | C15 | H16 | 110.4° | 110.1° |
| C20 | C21 | C16 | 120.1° | 120.0° |
| C21 | C20 | C19 | 118.5° | 120.0° |
| C21 | C20 | H19 | 120.7° | 120.0° |
| C21 | C16 | C15 | 107.7° | 107.2° |
| C21 | C16 | C17 | 120.3° | 120.1° |
| C20 | C19 | CL | 118.5° | 120.0° |
| C20 | C19 | C18 | 122.3° | 120.0° |
| C19 | C20 | H19 | 120.7° | 120.0° |
| C15 | C16 | C17 | 132.0° | 132.7° |
| C16 | C15 | H15 | 110.4° | 110.1° |
| C16 | C15 | H16 | 110.4° | 110.2° |
| C16 | C17 | C18 | 120.2° | 119.9° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| CL | C19 | C18 | 119.2° | 120.0° |
| C19 | C18 | C17 | 118.6° | 120.0° |
| C19 | C18 | H18 | 120.7° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | H18 | 120.7° | 119.9° |
| H7 | C10 | H8 | 109.5° | 109.7° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.7° |
| H15 | C15 | H16 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C9 | 176.9° | 180.0° |
| C3 | C4 | C5 | C6 | 175.9° | 180.0° |
| C4 | C3 | N | C2 | 2.2° | 0.0° |
| C3 | C4 | C9 | C1 | 1.4° | 0.0° |
| C3 | C4 | C9 | C8 | 176.1° | 180.0° |
| C3 | C4 | C5 | H3 | 4.1° | 0.1° |
| N | C3 | C4 | C5 | 175.8° | 180.0° |
| N | C3 | C4 | C9 | 1.1° | 0.0° |
| C3 | N | C2 | C1 | 0.7° | 0.0° |
| C3 | N | C2 | H1 | 179.2° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C9 | C1 | 178.5° | 180.0° |
| C5 | C4 | C9 | C8 | 1.0° | 0.0° |
| C5 | C4 | C3 | H2 | 4.2° | 0.1° |
| C4 | C5 | C6 | H4 | 179.7° | 180.0° |
| C6 | C5 | C4 | C9 | 1.0° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H5 | 179.7° | 180.0° |
| C4 | C9 | C1 | C2 | 2.7° | 0.0° |
| C4 | C9 | C1 | C8 | 177.3° | 180.0° |
| C4 | C9 | C8 | C7 | 0.5° | 0.0° |
| C4 | C9 | C1 | C | 177.3° | 180.0° |
| C9 | C4 | C3 | H2 | 178.9° | 180.0° |
| C9 | C4 | C5 | H3 | 179.0° | 180.0° |
| C4 | C9 | C8 | H6 | 179.5° | 180.0° |
| N | C2 | C1 | H1 | 180.0° | 180.0° |
| N | C2 | C1 | C9 | 1.7° | 0.0° |
| N | C2 | C1 | C | 178.3° | 180.0° |
| C2 | N | C3 | H2 | 177.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 179.7° | 180.0° |
| C6 | C7 | C8 | H6 | 179.8° | 179.9° |
| C2 | C1 | C9 | C | 180.0° | 180.0° |
| C2 | C1 | C9 | C8 | 174.6° | 180.0° |
| C2 | C1 | C | O | 75.3° | 126.6° |
| C2 | C1 | C | N1 | 105.0° | 53.6° |
| C1 | C9 | C8 | C7 | 177.8° | 180.0° |
| C9 | C1 | C | O | 104.7° | 53.4° |
| C9 | C1 | C | N1 | 75.0° | 126.4° |
| C9 | C1 | C2 | H1 | 178.3° | 179.9° |
| C1 | C9 | C8 | H6 | 2.2° | 0.1° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C9 | C1 | C | 5.4° | 0.0° |
| C9 | C8 | C7 | H5 | 179.8° | 180.0° |
| C8 | C7 | C6 | H4 | 179.7° | 180.0° |
| C1 | C | O | N1 | 179.6° | 179.8° |
| C1 | C | N1 | C14 | 4.8° | 175.8° |
| C1 | C | N1 | C10 | 178.2° | 3.9° |
| C | C1 | C2 | H1 | 1.7° | 0.0° |
| O | C | N1 | C14 | 174.8° | 4.0° |
| O | C | N1 | C10 | 2.1° | 176.3° |
| C | N1 | C14 | C10 | 177.2° | 179.7° |
| C | N1 | C14 | C13 | 126.6° | 126.1° |
| C | N1 | C10 | C11 | 128.4° | 126.0° |
| C | N1 | C10 | H7 | 111.2° | 114.2° |
| C | N1 | C10 | H8 | 8.1° | 6.2° |
| C | N1 | C14 | H13 | 6.5° | 6.3° |
| C | N1 | C14 | H14 | 113.2° | 114.2° |
| N1 | C14 | C13 | H13 | 120.1° | 119.9° |
| N1 | C14 | C13 | H14 | 120.1° | 119.8° |
| C14 | N1 | C10 | C11 | 54.4° | 53.6° |
| N1 | C14 | C13 | C12 | 56.2° | 53.8° |
| C14 | N1 | C10 | H7 | 66.0° | 66.1° |
| C14 | N1 | C10 | H8 | 174.7° | 173.5° |
| N1 | C14 | C13 | H11 | 64.1° | 173.9° |
| N1 | C14 | C13 | H12 | 176.5° | 66.1° |
| N1 | C14 | H13 | H14 | 119.6° | 120.4° |
| C10 | N1 | C14 | C13 | 56.2° | 53.6° |
| N1 | C10 | C11 | H7 | 120.4° | 119.7° |
| N1 | C10 | C11 | H8 | 120.3° | 119.9° |
| N1 | C10 | C11 | C12 | 51.9° | 54.1° |
| N1 | C10 | H7 | H8 | 118.9° | 120.4° |
| N1 | C10 | C11 | H9 | 172.3° | 174.0° |
| N1 | C10 | C11 | H10 | 68.4° | 65.9° |
| C10 | N1 | C14 | H13 | 176.3° | 173.4° |
| C10 | N1 | C14 | H14 | 64.0° | 66.2° |
| C14 | C13 | C12 | H11 | 120.3° | 120.1° |
| C14 | C13 | C12 | H12 | 120.3° | 119.8° |
| C14 | C13 | C12 | C11 | 54.9° | 60.4° |
| C14 | C13 | C12 | O1 | 64.4° | 60.9° |
| C14 | C13 | C12 | C21 | 179.4° | 177.7° |
| C14 | C13 | H11 | H12 | 119.1° | 119.9° |
| C13 | C14 | H13 | H14 | 119.6° | 120.1° |
| C10 | C11 | C12 | C13 | 52.5° | 60.6° |
| C10 | C11 | C12 | H9 | 120.4° | 119.9° |
| C10 | C11 | C12 | H10 | 120.4° | 120.0° |
| C10 | C11 | C12 | O1 | 67.7° | 60.7° |
| C10 | C11 | C12 | C21 | 178.6° | 177.5° |
| C11 | C10 | H7 | H8 | 118.9° | 120.4° |
| C10 | C11 | H9 | H10 | 118.9° | 120.1° |
| C13 | C12 | C11 | O1 | 120.2° | 121.3° |
| C13 | C12 | C11 | C21 | 126.0° | 121.9° |
| C13 | C12 | O1 | C21 | 120.5° | 119.2° |
| C13 | C12 | O1 | C15 | 116.0° | 147.5° |
| C13 | C12 | C21 | C20 | 62.2° | 43.4° |
| C13 | C12 | C21 | C16 | 115.1° | 136.7° |
| C13 | C12 | C11 | H9 | 172.9° | 179.5° |
| C13 | C12 | C11 | H10 | 67.9° | 59.4° |
| C12 | C13 | H11 | H12 | 119.1° | 120.1° |
| C12 | C13 | C14 | H13 | 176.4° | 173.8° |
| C12 | C13 | C14 | H14 | 63.9° | 66.0° |
| C11 | C12 | O1 | C21 | 119.3° | 119.2° |
| C11 | C12 | O1 | C15 | 123.7° | 90.9° |
| C11 | C12 | C21 | C20 | 62.4° | 78.6° |
| C11 | C12 | C21 | C16 | 120.3° | 101.4° |
| C12 | C11 | C10 | H7 | 68.4° | 65.6° |
| C12 | C11 | C10 | H8 | 172.3° | 174.0° |
| C12 | C11 | H9 | H10 | 118.9° | 120.1° |
| C11 | C12 | C13 | H11 | 65.5° | 179.5° |
| C11 | C12 | C13 | H12 | 175.2° | 59.4° |
| O1 | C12 | C21 | C20 | 179.1° | 162.4° |
| O1 | C12 | C21 | C16 | 3.6° | 17.7° |
| C12 | O1 | C15 | C16 | 3.7° | 28.2° |
| O1 | C12 | C11 | H9 | 52.7° | 59.2° |
| O1 | C12 | C11 | H10 | 171.9° | 179.3° |
| O1 | C12 | C13 | H11 | 175.3° | 59.2° |
| O1 | C12 | C13 | H12 | 55.9° | 179.3° |
| C12 | O1 | C15 | H15 | 115.7° | 147.3° |
| C12 | O1 | C15 | H16 | 123.1° | 91.0° |
| C21 | C12 | O1 | C15 | 4.5° | 28.3° |
| C12 | C21 | C20 | C16 | 177.1° | 180.0° |
| C12 | C21 | C20 | C19 | 176.2° | 179.9° |
| C12 | C21 | C16 | C15 | 1.5° | 0.0° |
| C12 | C21 | C16 | C17 | 177.5° | 179.9° |
| C21 | C12 | C11 | H9 | 61.1° | 57.6° |
| C21 | C12 | C11 | H10 | 58.2° | 62.5° |
| C21 | C12 | C13 | H11 | 60.3° | 57.6° |
| C21 | C12 | C13 | H12 | 59.1° | 62.5° |
| C12 | C21 | C20 | H19 | 3.9° | 0.0° |
| O1 | C15 | C16 | C21 | 1.3° | 17.5° |
| O1 | C15 | C16 | H15 | 119.4° | 119.1° |
| O1 | C15 | C16 | H16 | 119.4° | 119.1° |
| O1 | C15 | C16 | C17 | 179.9° | 162.5° |
| O1 | C15 | H15 | H16 | 121.7° | 121.7° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C21 | C16 | C15 | 179.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.1° | 0.0° |
| C21 | C20 | C19 | CL | 176.4° | 179.9° |
| C21 | C20 | C19 | C18 | 1.3° | 0.0° |
| C16 | C21 | C20 | C19 | 0.9° | 0.0° |
| C21 | C16 | C15 | C17 | 178.8° | 180.0° |
| C21 | C16 | C17 | C18 | 0.4° | 0.0° |
| C21 | C16 | C15 | H15 | 118.2° | 136.7° |
| C21 | C16 | C15 | H16 | 120.7° | 101.6° |
| C21 | C16 | C17 | H17 | 179.6° | 179.9° |
| C16 | C21 | C20 | H19 | 179.1° | 180.0° |
| C20 | C19 | CL | C18 | 177.8° | 179.9° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H18 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 178.3° | 180.0° |
| C16 | C15 | H15 | H16 | 121.7° | 121.8° |
| C15 | C16 | C17 | H17 | 1.7° | 0.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 60.6° | 43.4° |
| C17 | C16 | C15 | H16 | 60.5° | 78.4° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| CL | C19 | C18 | C17 | 176.9° | 179.9° |
| CL | C19 | C18 | H18 | 3.1° | 0.1° |
| CL | C19 | C20 | H19 | 3.6° | 0.1° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 178.7° | 180.0° |
| H3 | C5 | C6 | H4 | 0.3° | 0.0° |
| H4 | C6 | C7 | H5 | 0.3° | 0.0° |
| H5 | C7 | C8 | H6 | 0.2° | 0.0° |
| H7 | C10 | C11 | H9 | 51.9° | 54.4° |
| H7 | C10 | C11 | H10 | 171.2° | 174.4° |
| H8 | C10 | C11 | H9 | 67.4° | 66.1° |
| H8 | C10 | C11 | H10 | 51.9° | 54.0° |
| H11 | C13 | C14 | H13 | 56.1° | 66.2° |
| H11 | C13 | C14 | H14 | 175.8° | 54.0° |
| H12 | C13 | C14 | H13 | 63.3° | 53.8° |
| H12 | C13 | C14 | H14 | 56.4° | 174.1° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
