A1EC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C17 | doub | 1.21Å | 1.26Å | |
| C17 | O3 | sing | 1.35Å | 1.27Å | |
| C17 | C16 | sing | 1.48Å | 1.53Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | N1 | sing | 1.46Å | 1.46Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.17Å | |
| C13 | C12 | sing | 1.51Å | 1.56Å | |
| N1 | C1 | sing | 1.35Å | 1.48Å | |
| N1 | C12 | sing | 1.46Å | 1.50Å | |
| C1 | C2 | sing | 1.46Å | 1.56Å | |
| C2 | C3 | doub | 1.36Å | 1.34Å | |
| C2 | C10 | sing | 1.50Å | 1.50Å | |
| C3 | C4 | sing | 1.47Å | 1.50Å | |
| C10 | O2 | sing | 1.43Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | C9 | sing | 1.36Å | 1.43Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | F1 | sing | 1.35Å | 1.37Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C17 | O3 | 121.3° | 120.0° |
| O4 | C17 | C16 | 117.9° | 120.0° |
| O3 | C17 | C16 | 120.8° | 120.0° |
| C17 | O3 | H18 | 109.5° | 117.0° |
| C17 | C16 | C15 | 118.5° | 120.1° |
| C17 | C16 | C18 | 120.6° | 120.2° |
| C15 | C16 | C18 | 120.9° | 119.7° |
| C16 | C15 | C14 | 119.8° | 119.9° |
| C16 | C15 | H6 | 120.1° | 120.1° |
| C16 | C18 | C19 | 119.2° | 119.9° |
| C16 | C18 | H13 | 120.4° | 120.1° |
| C11 | N1 | C1 | 118.8° | 120.0° |
| C11 | N1 | C12 | 119.2° | 120.0° |
| N1 | C11 | H7 | 109.5° | 109.5° |
| N1 | C11 | H8 | 109.5° | 109.5° |
| N1 | C11 | H9 | 109.5° | 109.5° |
| C15 | C14 | C13 | 119.7° | 120.1° |
| C14 | C15 | H6 | 120.1° | 120.0° |
| C15 | C14 | H12 | 120.2° | 119.9° |
| C18 | C19 | C13 | 120.0° | 120.1° |
| C19 | C18 | H13 | 120.4° | 120.1° |
| C18 | C19 | H14 | 120.0° | 119.9° |
| C14 | C13 | C19 | 120.4° | 120.3° |
| C14 | C13 | C12 | 119.6° | 119.9° |
| C13 | C14 | H12 | 120.2° | 119.9° |
| C19 | C13 | C12 | 120.0° | 119.8° |
| C13 | C19 | H14 | 120.0° | 120.0° |
| O1 | C1 | N1 | 119.5° | 120.0° |
| O1 | C1 | C2 | 118.0° | 120.0° |
| C13 | C12 | N1 | 110.4° | 109.5° |
| C13 | C12 | H10 | 109.2° | 109.5° |
| C13 | C12 | H11 | 109.2° | 109.5° |
| C1 | N1 | C12 | 122.0° | 120.0° |
| N1 | C1 | C2 | 122.4° | 120.0° |
| N1 | C12 | H10 | 109.3° | 109.4° |
| N1 | C12 | H11 | 109.2° | 109.5° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | C10 | 117.6° | 120.1° |
| C3 | C2 | C10 | 121.8° | 119.8° |
| C2 | C3 | C4 | 114.4° | 117.8° |
| C2 | C3 | H16 | 122.8° | 121.1° |
| C2 | C10 | O2 | 114.4° | 110.6° |
| C2 | C10 | H4 | 108.2° | 109.1° |
| C2 | C10 | H5 | 108.2° | 109.2° |
| C3 | C4 | C5 | 120.5° | 121.4° |
| C3 | C4 | C9 | 119.2° | 118.5° |
| C4 | C3 | H16 | 122.8° | 121.0° |
| C10 | O2 | C9 | 112.8° | 117.3° |
| O2 | C10 | H4 | 108.3° | 109.3° |
| O2 | C10 | H5 | 108.2° | 109.3° |
| C5 | C4 | C9 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.3° | 119.5° |
| C4 | C5 | H1 | 120.4° | 120.2° |
| C4 | C9 | O2 | 120.1° | 119.0° |
| C4 | C9 | C8 | 120.5° | 119.7° |
| C5 | C6 | C7 | 120.1° | 120.4° |
| C6 | C5 | H1 | 120.4° | 120.3° |
| C5 | C6 | H2 | 119.9° | 119.9° |
| O2 | C9 | C8 | 119.4° | 121.3° |
| C9 | C8 | C7 | 119.7° | 119.8° |
| C9 | C8 | H3 | 120.2° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.5° |
| C6 | C7 | F1 | 121.3° | 119.8° |
| C7 | C6 | H2 | 120.0° | 119.8° |
| C8 | C7 | F1 | 118.5° | 119.7° |
| C7 | C8 | H3 | 120.2° | 120.1° |
| H4 | C10 | H5 | 109.5° | 109.3° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C17 | O3 | C16 | 180.0° | 180.0° |
| O4 | C17 | C16 | C15 | 18.7° | 0.0° |
| O4 | C17 | C16 | C18 | 160.7° | 179.7° |
| O4 | C17 | O3 | H18 | 0.0° | 0.0° |
| O3 | C17 | C16 | C15 | 161.4° | 180.0° |
| O3 | C17 | C16 | C18 | 19.3° | 0.3° |
| C17 | C16 | C15 | C18 | 179.4° | 179.7° |
| C17 | C16 | C15 | C14 | 179.5° | 180.0° |
| C17 | C16 | C18 | C19 | 179.6° | 180.0° |
| C17 | C16 | C15 | H6 | 0.5° | 0.0° |
| C17 | C16 | C18 | H13 | 0.4° | 0.0° |
| C16 | C17 | O3 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C16 | C18 | C19 | 0.3° | 0.3° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C16 | C15 | C14 | H12 | 179.9° | 180.0° |
| C15 | C16 | C18 | H13 | 179.7° | 179.8° |
| C18 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C18 | C19 | H13 | 180.0° | 179.9° |
| C16 | C18 | C19 | C13 | 0.3° | 0.0° |
| C18 | C16 | C15 | H6 | 179.9° | 179.7° |
| C16 | C18 | C19 | H14 | 179.7° | 180.0° |
| C11 | N1 | C1 | O1 | 0.3° | 175.5° |
| C11 | N1 | C12 | C13 | 68.1° | 90.3° |
| C11 | N1 | C1 | C12 | 179.9° | 179.7° |
| C11 | N1 | C1 | C2 | 179.9° | 4.5° |
| N1 | C11 | H7 | H8 | 120.0° | 120.1° |
| N1 | C11 | H7 | H9 | 120.0° | 120.0° |
| N1 | C11 | H8 | H9 | 120.0° | 120.1° |
| C11 | N1 | C12 | H10 | 171.8° | 29.7° |
| C11 | N1 | C12 | H11 | 52.1° | 149.7° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | C19 | 0.1° | 0.4° |
| C15 | C14 | C13 | C12 | 179.8° | 180.0° |
| C18 | C19 | C13 | C14 | 0.2° | 0.3° |
| C18 | C19 | C13 | H14 | 180.0° | 180.0° |
| C18 | C19 | C13 | C12 | 179.9° | 180.0° |
| C14 | C13 | C19 | C12 | 179.7° | 179.6° |
| C14 | C13 | C12 | N1 | 50.2° | 90.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | H10 | 70.0° | 29.9° |
| C14 | C13 | C12 | H11 | 170.4° | 149.9° |
| C14 | C13 | C19 | H14 | 179.8° | 179.7° |
| C19 | C13 | C12 | N1 | 130.1° | 90.3° |
| C19 | C13 | C12 | H10 | 109.7° | 149.7° |
| C19 | C13 | C12 | H11 | 9.9° | 29.7° |
| C19 | C13 | C14 | H12 | 179.9° | 179.7° |
| C13 | C19 | C18 | H13 | 179.7° | 179.9° |
| O1 | C1 | N1 | C2 | 179.7° | 179.9° |
| O1 | C1 | N1 | C12 | 179.6° | 4.8° |
| O1 | C1 | C2 | C3 | 110.5° | 103.0° |
| O1 | C1 | C2 | C10 | 65.2° | 77.0° |
| C13 | C12 | N1 | C1 | 112.1° | 90.0° |
| C13 | C12 | N1 | H10 | 120.1° | 120.0° |
| C13 | C12 | N1 | H11 | 120.2° | 120.0° |
| C13 | C12 | H10 | H11 | 119.5° | 120.0° |
| C12 | C13 | C14 | H12 | 0.2° | 0.0° |
| C12 | C13 | C19 | H14 | 0.1° | 0.0° |
| N1 | C1 | C2 | C3 | 69.8° | 77.1° |
| N1 | C1 | C2 | C10 | 114.5° | 103.0° |
| C1 | N1 | C11 | H7 | 180.0° | 93.7° |
| C1 | N1 | C11 | H8 | 60.0° | 146.2° |
| C1 | N1 | C11 | H9 | 60.0° | 26.2° |
| C1 | N1 | C12 | H10 | 8.1° | 150.0° |
| C1 | N1 | C12 | H11 | 127.8° | 30.0° |
| C12 | N1 | C1 | C2 | 0.1° | 175.2° |
| C12 | N1 | C11 | H7 | 0.1° | 86.0° |
| C12 | N1 | C11 | H8 | 120.1° | 34.0° |
| C12 | N1 | C11 | H9 | 119.9° | 154.1° |
| N1 | C12 | H10 | H11 | 119.6° | 120.0° |
| C1 | C2 | C3 | C10 | 175.5° | 180.0° |
| C1 | C2 | C3 | C4 | 176.6° | 179.1° |
| C1 | C2 | C10 | O2 | 150.4° | 148.7° |
| C1 | C2 | C10 | H4 | 29.6° | 91.0° |
| C1 | C2 | C10 | H5 | 88.9° | 28.4° |
| C1 | C2 | C3 | H16 | 3.4° | 0.9° |
| C2 | C3 | C4 | H16 | 180.0° | 180.0° |
| C3 | C2 | C10 | O2 | 33.9° | 31.3° |
| C2 | C3 | C4 | C5 | 164.9° | 163.8° |
| C2 | C3 | C4 | C9 | 15.4° | 15.9° |
| C3 | C2 | C10 | H4 | 154.7° | 89.0° |
| C3 | C2 | C10 | H5 | 86.8° | 151.6° |
| C10 | C2 | C3 | C4 | 1.0° | 0.9° |
| C2 | C10 | O2 | H4 | 120.7° | 120.1° |
| C2 | C10 | O2 | H5 | 120.7° | 120.2° |
| C2 | C10 | O2 | C9 | 47.8° | 48.1° |
| C2 | C10 | H4 | H5 | 117.7° | 119.3° |
| C10 | C2 | C3 | H16 | 179.0° | 179.1° |
| C3 | C4 | C5 | C9 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 180.0° | 179.7° |
| C3 | C4 | C9 | O2 | 0.0° | 0.3° |
| C3 | C4 | C9 | C8 | 180.0° | 179.7° |
| C3 | C4 | C5 | H1 | 0.0° | 0.4° |
| C10 | O2 | C9 | C4 | 32.6° | 34.0° |
| C10 | O2 | C9 | C8 | 147.4° | 146.0° |
| O2 | C10 | H4 | H5 | 117.8° | 119.6° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C5 | C4 | C9 | O2 | 179.7° | 179.9° |
| C5 | C4 | C9 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H16 | 15.1° | 16.1° |
| C9 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C9 | O2 | C8 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C4 | C5 | H1 | 179.7° | 179.9° |
| C4 | C9 | C8 | H3 | 179.8° | 180.0° |
| C9 | C4 | C3 | H16 | 164.6° | 164.2° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | F1 | 180.0° | 179.9° |
| O2 | C9 | C8 | C7 | 179.8° | 179.9° |
| O2 | C9 | C8 | H3 | 0.2° | 0.0° |
| C9 | O2 | C10 | H4 | 168.6° | 72.0° |
| C9 | O2 | C10 | H5 | 72.9° | 168.4° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | F1 | 180.0° | 180.0° |
| C6 | C7 | C8 | F1 | 179.9° | 180.0° |
| C7 | C6 | C5 | H1 | 179.8° | 179.9° |
| C6 | C7 | C8 | H3 | 179.9° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| F1 | C7 | C6 | H2 | 0.0° | 0.1° |
| F1 | C7 | C8 | H3 | 0.0° | 0.1° |
| H1 | C5 | C6 | H2 | 0.2° | 0.1° |
| H6 | C15 | C14 | H12 | 0.1° | 0.0° |
| H7 | C11 | H8 | H9 | 120.0° | 119.9° |
| H13 | C18 | C19 | H14 | 0.3° | 0.0° |
