A1EC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.51Å | 1.59Å | |
| O6 | C11 | doub | 1.22Å | 1.20Å | |
| C2 | O1 | sing | 1.43Å | 1.40Å | |
| O1 | C3 | sing | 1.36Å | 1.39Å | |
| C17 | O5 | sing | 1.34Å | 1.32Å | Aromatic |
| C17 | C15 | doub | 1.37Å | 1.45Å | Aromatic |
| O4 | C16 | doub | 1.22Å | 1.23Å | |
| C16 | O3 | sing | 1.35Å | 1.22Å | |
| C16 | C15 | sing | 1.47Å | 1.51Å | |
| O5 | C13 | sing | 1.34Å | 1.32Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.41Å | Aromatic |
| C19 | C7 | sing | 1.47Å | 1.48Å | |
| C19 | C10 | doub | 1.36Å | 1.32Å | |
| C13 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.55Å | |
| C11 | N1 | sing | 1.35Å | 1.43Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | N1 | sing | 1.46Å | 1.45Å | |
| C10 | C9 | sing | 1.50Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.45Å | |
| C9 | O2 | sing | 1.43Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 108.2° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H17 | 109.8° | 109.5° |
| C1 | C2 | H18 | 109.8° | 109.5° |
| C18 | C17 | O5 | 121.6° | 125.8° |
| C18 | C17 | C15 | 133.6° | 125.8° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| O6 | C11 | C10 | 120.8° | 120.0° |
| O6 | C11 | N1 | 122.5° | 120.0° |
| C2 | O1 | C3 | 111.9° | 117.0° |
| O1 | C2 | H17 | 109.8° | 109.5° |
| O1 | C2 | H18 | 109.8° | 109.5° |
| O1 | C3 | C6 | 117.1° | 119.9° |
| O1 | C3 | C4 | 122.7° | 119.9° |
| O5 | C17 | C15 | 104.8° | 108.4° |
| C17 | O5 | C13 | 113.0° | 110.9° |
| C17 | C15 | C16 | 125.2° | 127.2° |
| C17 | C15 | C14 | 107.5° | 105.6° |
| O4 | C16 | O3 | 118.9° | 120.0° |
| O4 | C16 | C15 | 128.0° | 120.0° |
| O3 | C16 | C15 | 113.0° | 120.0° |
| C16 | O3 | H21 | 109.5° | 117.0° |
| C16 | C15 | C14 | 127.2° | 127.2° |
| O5 | C13 | C14 | 110.0° | 109.2° |
| O5 | C13 | C12 | 122.4° | 125.4° |
| C3 | C6 | C7 | 118.8° | 119.5° |
| C6 | C3 | C4 | 120.2° | 120.2° |
| C3 | C6 | H4 | 120.6° | 120.2° |
| C6 | C7 | C19 | 117.9° | 121.4° |
| C6 | C7 | C8 | 122.1° | 120.1° |
| C7 | C6 | H4 | 120.6° | 120.3° |
| C15 | C14 | C13 | 104.5° | 105.9° |
| C15 | C14 | H11 | 127.7° | 127.1° |
| C7 | C19 | C10 | 113.1° | 117.9° |
| C19 | C7 | C8 | 120.0° | 118.5° |
| C7 | C19 | H15 | 123.5° | 121.1° |
| C19 | C10 | C11 | 112.6° | 120.1° |
| C19 | C10 | C9 | 124.7° | 119.7° |
| C10 | C19 | H15 | 123.4° | 121.0° |
| C14 | C13 | C12 | 127.5° | 125.4° |
| C13 | C14 | H11 | 127.7° | 127.0° |
| C13 | C12 | N1 | 112.5° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.5° |
| C13 | C12 | H10 | 108.7° | 109.5° |
| C3 | C4 | C5 | 121.5° | 120.6° |
| C3 | C4 | H2 | 119.3° | 119.7° |
| C10 | C11 | N1 | 116.7° | 120.0° |
| C11 | C10 | C9 | 122.6° | 120.1° |
| C11 | N1 | C12 | 114.3° | 120.0° |
| C11 | N1 | H1 | 122.9° | 120.0° |
| C7 | C8 | C5 | 119.2° | 119.7° |
| C7 | C8 | O2 | 119.4° | 119.0° |
| C12 | N1 | H1 | 122.9° | 119.9° |
| N1 | C12 | H9 | 108.7° | 109.5° |
| N1 | C12 | H10 | 108.7° | 109.5° |
| C10 | C9 | O2 | 112.0° | 110.3° |
| C10 | C9 | H19 | 108.9° | 109.3° |
| C10 | C9 | H20 | 108.8° | 109.3° |
| C4 | C5 | C8 | 118.2° | 119.9° |
| C5 | C4 | H2 | 119.3° | 119.7° |
| C4 | C5 | H3 | 120.9° | 120.0° |
| C5 | C8 | O2 | 121.4° | 121.2° |
| C8 | C5 | H3 | 120.9° | 120.0° |
| C8 | O2 | C9 | 112.2° | 117.3° |
| O2 | C9 | H19 | 108.8° | 110.1° |
| O2 | C9 | H20 | 108.9° | 108.7° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H17 | 119.8° | 120.0° |
| C1 | C2 | O1 | H18 | 119.8° | 120.0° |
| C1 | C2 | O1 | C3 | 161.9° | 180.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H17 | H18 | 120.6° | 120.0° |
| C18 | C17 | O5 | C15 | 179.6° | 179.7° |
| C18 | C17 | C15 | C16 | 1.2° | 0.4° |
| C18 | C17 | O5 | C13 | 179.5° | 180.0° |
| C18 | C17 | C15 | C14 | 178.4° | 179.9° |
| C17 | C18 | H12 | H13 | 120.0° | 120.1° |
| C17 | C18 | H12 | H14 | 120.0° | 120.0° |
| C17 | C18 | H13 | H14 | 120.0° | 120.0° |
| O6 | C11 | C10 | C19 | 0.4° | 0.8° |
| O6 | C11 | C10 | N1 | 179.9° | 180.0° |
| O6 | C11 | N1 | C12 | 0.9° | 0.3° |
| O6 | C11 | C10 | C9 | 179.7° | 180.0° |
| O6 | C11 | N1 | H1 | 179.2° | 180.0° |
| C2 | O1 | C3 | C6 | 121.7° | 180.0° |
| C2 | O1 | C3 | C4 | 58.0° | 0.6° |
| O1 | C2 | C1 | H6 | 180.0° | 60.0° |
| O1 | C2 | C1 | H7 | 60.0° | 60.0° |
| O1 | C2 | C1 | H8 | 60.0° | 180.0° |
| O1 | C2 | H17 | H18 | 120.6° | 120.0° |
| O1 | C3 | C6 | C4 | 179.7° | 179.4° |
| O1 | C3 | C6 | C7 | 179.0° | 180.0° |
| O1 | C3 | C4 | C5 | 180.0° | 179.5° |
| O1 | C3 | C4 | H2 | 0.0° | 0.3° |
| O1 | C3 | C6 | H4 | 1.0° | 0.6° |
| C3 | O1 | C2 | H17 | 78.3° | 60.0° |
| C3 | O1 | C2 | H18 | 42.1° | 60.0° |
| O5 | C17 | C15 | C16 | 178.3° | 180.0° |
| O5 | C17 | C15 | C14 | 1.1° | 0.5° |
| C17 | O5 | C13 | C14 | 1.0° | 0.0° |
| C17 | O5 | C13 | C12 | 179.8° | 179.7° |
| O5 | C17 | C18 | H12 | 0.0° | 0.1° |
| O5 | C17 | C18 | H13 | 120.0° | 120.0° |
| O5 | C17 | C18 | H14 | 120.0° | 120.0° |
| C17 | C15 | C16 | O4 | 160.9° | 0.6° |
| C17 | C15 | C16 | O3 | 22.8° | 179.5° |
| C17 | C15 | C16 | C14 | 176.7° | 179.4° |
| C15 | C17 | O5 | C13 | 0.1° | 0.3° |
| C17 | C15 | C14 | C13 | 1.6° | 0.4° |
| C17 | C15 | C14 | H11 | 178.4° | 179.5° |
| C15 | C17 | C18 | H12 | 179.5° | 179.7° |
| C15 | C17 | C18 | H13 | 60.5° | 59.6° |
| C15 | C17 | C18 | H14 | 59.5° | 60.4° |
| O4 | C16 | O3 | C15 | 176.7° | 180.0° |
| O4 | C16 | C15 | C14 | 22.5° | 180.0° |
| O4 | C16 | O3 | H21 | 0.0° | 0.0° |
| O3 | C16 | C15 | C14 | 153.9° | 0.1° |
| C16 | C15 | C14 | C13 | 178.8° | 180.0° |
| C16 | C15 | C14 | H11 | 1.2° | 0.0° |
| C15 | C16 | O3 | H21 | 176.7° | 180.0° |
| O5 | C13 | C14 | C15 | 1.6° | 0.2° |
| O5 | C13 | C14 | C12 | 178.8° | 179.8° |
| O5 | C13 | C12 | N1 | 172.1° | 90.3° |
| O5 | C13 | C12 | H9 | 67.5° | 149.7° |
| O5 | C13 | C12 | H10 | 51.6° | 29.7° |
| O5 | C13 | C14 | H11 | 178.4° | 179.7° |
| C3 | C6 | C7 | H4 | 180.0° | 179.4° |
| C3 | C6 | C7 | C19 | 179.8° | 180.0° |
| C3 | C6 | C7 | C8 | 1.3° | 0.8° |
| C6 | C3 | C4 | C5 | 0.4° | 0.1° |
| C6 | C3 | C4 | H2 | 179.6° | 179.7° |
| C6 | C7 | C19 | C8 | 178.6° | 179.2° |
| C6 | C7 | C19 | C10 | 161.8° | 163.9° |
| C7 | C6 | C3 | C4 | 1.3° | 0.6° |
| C6 | C7 | C8 | C5 | 0.3° | 0.5° |
| C6 | C7 | C8 | O2 | 179.7° | 179.5° |
| C6 | C7 | C19 | H15 | 18.2° | 16.1° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.6° | 180.0° |
| C7 | C19 | C10 | H15 | 180.0° | 180.0° |
| C7 | C19 | C10 | C11 | 177.7° | 178.8° |
| C7 | C19 | C10 | C9 | 3.0° | 2.0° |
| C19 | C7 | C8 | C5 | 178.7° | 179.7° |
| C19 | C7 | C8 | O2 | 1.3° | 0.3° |
| C19 | C7 | C6 | H4 | 0.2° | 0.7° |
| C19 | C10 | C11 | C9 | 179.3° | 179.1° |
| C19 | C10 | C11 | N1 | 179.5° | 179.2° |
| C10 | C19 | C7 | C8 | 19.6° | 15.3° |
| C19 | C10 | C9 | O2 | 31.8° | 32.3° |
| C19 | C10 | C9 | H19 | 152.2° | 88.8° |
| C19 | C10 | C9 | H20 | 88.6° | 151.8° |
| C14 | C13 | C12 | N1 | 6.5° | 90.0° |
| C14 | C13 | C12 | H9 | 113.9° | 30.1° |
| C14 | C13 | C12 | H10 | 127.0° | 150.0° |
| C13 | C12 | N1 | C11 | 81.3° | 179.7° |
| C13 | C12 | N1 | H9 | 120.4° | 120.0° |
| C13 | C12 | N1 | H10 | 120.5° | 120.0° |
| C13 | C12 | N1 | H1 | 98.8° | 0.0° |
| C13 | C12 | H9 | H10 | 118.7° | 120.0° |
| C12 | C13 | C14 | H11 | 0.4° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C8 | 0.6° | 0.3° |
| C3 | C4 | C5 | H3 | 179.4° | 179.7° |
| C4 | C3 | C6 | H4 | 178.7° | 180.0° |
| C10 | C11 | N1 | C12 | 179.0° | 179.7° |
| C11 | C10 | C9 | O2 | 147.4° | 148.5° |
| C10 | C11 | N1 | H1 | 0.9° | 0.0° |
| C11 | C10 | C19 | H15 | 2.3° | 1.2° |
| C11 | C10 | C9 | H19 | 27.0° | 90.4° |
| C11 | C10 | C9 | H20 | 92.2° | 29.0° |
| C11 | N1 | C12 | H1 | 180.0° | 179.8° |
| N1 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | N1 | C12 | H9 | 39.2° | 60.3° |
| C11 | N1 | C12 | H10 | 158.3° | 59.7° |
| C7 | C8 | C5 | C4 | 0.7° | 0.1° |
| C7 | C8 | C5 | O2 | 180.0° | 180.0° |
| C7 | C8 | O2 | C9 | 34.2° | 33.9° |
| C7 | C8 | C5 | H3 | 179.3° | 179.9° |
| C8 | C7 | C6 | H4 | 178.7° | 179.8° |
| C8 | C7 | C19 | H15 | 160.3° | 164.7° |
| N1 | C12 | H9 | H10 | 118.6° | 120.0° |
| C10 | C9 | O2 | C8 | 48.0° | 48.6° |
| C10 | C9 | O2 | H19 | 120.4° | 120.7° |
| C10 | C9 | O2 | H20 | 120.4° | 119.8° |
| C9 | C10 | C19 | H15 | 176.9° | 178.0° |
| C10 | C9 | H19 | H20 | 118.8° | 119.5° |
| C4 | C5 | C8 | H3 | 180.0° | 180.0° |
| C4 | C5 | C8 | O2 | 179.3° | 180.0° |
| C5 | C8 | O2 | C9 | 145.9° | 146.0° |
| C8 | C5 | C4 | H2 | 179.4° | 180.0° |
| O2 | C8 | C5 | H3 | 0.7° | 0.1° |
| C8 | O2 | C9 | H19 | 168.5° | 72.1° |
| C8 | O2 | C9 | H20 | 72.4° | 168.4° |
| O2 | C9 | H19 | H20 | 118.8° | 119.2° |
| H1 | N1 | C12 | H9 | 140.8° | 120.0° |
| H1 | N1 | C12 | H10 | 21.7° | 120.0° |
| H2 | C4 | C5 | H3 | 0.6° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H17 | 60.3° | 60.0° |
| H6 | C1 | C2 | H18 | 60.1° | 180.0° |
| H7 | C1 | C2 | H17 | 59.8° | 180.0° |
| H7 | C1 | C2 | H18 | 179.8° | 60.0° |
| H8 | C1 | C2 | H17 | 179.8° | 60.0° |
| H8 | C1 | C2 | H18 | 59.8° | 60.0° |
| H12 | C18 | H13 | H14 | 120.0° | 119.9° |
