A1ECZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N1 | sing | 1.46Å | 1.44Å | |
| O2 | C8 | sing | 1.36Å | 1.43Å | |
| O2 | C9 | sing | 1.43Å | 1.38Å | |
| C5 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| N1 | C12 | sing | 1.46Å | 1.44Å | |
| N1 | C11 | sing | 1.35Å | 1.43Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C20 | sing | 1.53Å | 1.54Å | |
| C7 | C20 | sing | 1.51Å | 1.55Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| O4 | C16 | doub | 1.22Å | 1.25Å | |
| O3 | C16 | sing | 1.35Å | 1.25Å | |
| C16 | C15 | sing | 1.47Å | 1.52Å | |
| C3 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.39Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | O5 | sing | 1.34Å | 1.29Å | Aromatic |
| C11 | O6 | doub | 1.21Å | 1.18Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C17 | O5 | sing | 1.34Å | 1.29Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| O1 | C2 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N1 | C12 | 121.7° | 120.0° |
| C19 | N1 | C11 | 119.5° | 120.0° |
| N1 | C19 | H14 | 109.5° | 109.5° |
| N1 | C19 | H15 | 109.5° | 109.5° |
| N1 | C19 | H16 | 109.5° | 109.4° |
| C8 | O2 | C9 | 112.8° | 117.8° |
| O2 | C8 | C5 | 120.5° | 118.4° |
| O2 | C8 | C7 | 120.2° | 121.8° |
| O2 | C9 | C10 | 109.9° | 108.4° |
| O2 | C9 | H22 | 109.3° | 109.7° |
| O2 | C9 | H23 | 109.3° | 109.7° |
| C8 | C5 | C4 | 119.2° | 120.3° |
| C5 | C8 | C7 | 119.3° | 119.8° |
| C8 | C5 | H21 | 120.4° | 119.8° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C5 | C4 | H5 | 119.6° | 120.1° |
| C4 | C5 | H21 | 120.4° | 119.9° |
| C8 | C7 | C20 | 120.8° | 121.4° |
| C8 | C7 | C6 | 121.5° | 119.9° |
| C4 | C3 | C6 | 120.2° | 119.9° |
| C4 | C3 | O1 | 121.5° | 120.1° |
| C3 | C4 | H5 | 119.6° | 120.1° |
| C9 | C10 | C11 | 114.9° | 109.7° |
| C9 | C10 | C20 | 109.3° | 108.3° |
| C9 | C10 | H7 | 108.1° | 109.7° |
| C10 | C9 | H22 | 109.4° | 109.7° |
| C10 | C9 | H23 | 109.3° | 109.7° |
| C12 | N1 | C11 | 118.8° | 120.0° |
| N1 | C12 | C13 | 109.2° | 109.4° |
| N1 | C12 | H8 | 109.6° | 109.5° |
| N1 | C12 | H9 | 109.6° | 109.5° |
| N1 | C11 | C10 | 117.7° | 120.0° |
| N1 | C11 | O6 | 120.1° | 120.0° |
| C11 | C10 | C20 | 109.1° | 109.7° |
| C10 | C11 | O6 | 122.2° | 120.0° |
| C11 | C10 | H7 | 107.6° | 109.7° |
| C10 | C20 | C7 | 110.8° | 109.7° |
| C20 | C10 | H7 | 107.6° | 109.7° |
| C10 | C20 | H19 | 109.1° | 109.4° |
| C10 | C20 | H20 | 109.1° | 109.5° |
| C20 | C7 | C6 | 117.7° | 118.7° |
| C7 | C20 | H19 | 109.2° | 109.4° |
| C7 | C20 | H20 | 109.1° | 109.5° |
| C7 | C6 | C3 | 118.9° | 120.3° |
| C7 | C6 | H6 | 120.5° | 119.8° |
| C15 | C14 | C13 | 104.4° | 106.0° |
| C14 | C15 | C16 | 127.1° | 127.2° |
| C14 | C15 | C17 | 105.4° | 105.6° |
| C15 | C14 | H10 | 127.8° | 127.1° |
| C14 | C13 | C12 | 126.8° | 125.5° |
| C14 | C13 | O5 | 109.6° | 109.1° |
| C13 | C14 | H10 | 127.8° | 127.0° |
| O4 | C16 | O3 | 120.4° | 120.0° |
| O4 | C16 | C15 | 120.2° | 120.0° |
| O3 | C16 | C15 | 119.4° | 120.0° |
| C16 | O3 | H4 | 109.5° | 117.0° |
| C16 | C15 | C17 | 127.5° | 127.2° |
| C6 | C3 | O1 | 118.3° | 120.1° |
| C3 | C6 | H6 | 120.6° | 119.9° |
| C3 | O1 | C2 | 113.8° | 117.0° |
| C12 | C13 | O5 | 123.6° | 125.4° |
| C13 | C12 | H8 | 109.5° | 109.5° |
| C13 | C12 | H9 | 109.5° | 109.4° |
| C15 | C17 | O5 | 108.4° | 108.4° |
| C15 | C17 | C18 | 127.8° | 125.8° |
| C13 | O5 | C17 | 112.2° | 110.9° |
| C1 | C2 | O1 | 108.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H17 | 109.8° | 109.5° |
| C1 | C2 | H18 | 109.7° | 109.5° |
| O5 | C17 | C18 | 123.7° | 125.8° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| O1 | C2 | H17 | 109.7° | 109.5° |
| O1 | C2 | H18 | 109.8° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.4° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.4° |
| H22 | C9 | H23 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N1 | C12 | C11 | 179.6° | 180.0° |
| C19 | N1 | C11 | C10 | 0.9° | 5.3° |
| C19 | N1 | C12 | C13 | 84.2° | 90.0° |
| C19 | N1 | C11 | O6 | 179.1° | 174.7° |
| C19 | N1 | C12 | H8 | 35.8° | 30.0° |
| C19 | N1 | C12 | H9 | 155.9° | 150.0° |
| N1 | C19 | H14 | H15 | 120.0° | 120.0° |
| N1 | C19 | H14 | H16 | 120.0° | 120.0° |
| N1 | C19 | H15 | H16 | 120.0° | 120.0° |
| O2 | C8 | C5 | C7 | 180.0° | 179.9° |
| O2 | C8 | C5 | C4 | 179.8° | 179.8° |
| C8 | O2 | C9 | C10 | 62.4° | 49.1° |
| O2 | C8 | C7 | C20 | 0.0° | 0.2° |
| O2 | C8 | C7 | C6 | 179.9° | 179.7° |
| O2 | C8 | C5 | H21 | 0.2° | 0.2° |
| C8 | O2 | C9 | H22 | 177.5° | 168.8° |
| C8 | O2 | C9 | H23 | 57.6° | 70.6° |
| C9 | O2 | C8 | C5 | 151.5° | 163.1° |
| C9 | O2 | C8 | C7 | 28.5° | 17.0° |
| O2 | C9 | C10 | H22 | 120.0° | 119.7° |
| O2 | C9 | C10 | H23 | 120.0° | 119.7° |
| O2 | C9 | C10 | C11 | 169.6° | 175.5° |
| O2 | C9 | C10 | C20 | 67.4° | 64.8° |
| O2 | C9 | C10 | H7 | 49.5° | 55.0° |
| O2 | C9 | H22 | H23 | 119.8° | 120.5° |
| C8 | C5 | C4 | H21 | 180.0° | 180.0° |
| C8 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C8 | C7 | C20 | 180.0° | 179.8° |
| C5 | C8 | C7 | C6 | 0.1° | 0.2° |
| C8 | C5 | C4 | H5 | 179.9° | 180.0° |
| C4 | C5 | C8 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C6 | 0.1° | 0.2° |
| C5 | C4 | C3 | O1 | 179.4° | 179.9° |
| C8 | C7 | C20 | C10 | 5.9° | 17.7° |
| C8 | C7 | C20 | C6 | 179.9° | 180.0° |
| C8 | C7 | C6 | C3 | 0.1° | 0.1° |
| C8 | C7 | C6 | H6 | 179.9° | 179.8° |
| C8 | C7 | C20 | H19 | 126.1° | 102.3° |
| C8 | C7 | C20 | H20 | 114.3° | 137.8° |
| C7 | C8 | C5 | H21 | 179.8° | 179.9° |
| C4 | C3 | C6 | C7 | 0.2° | 0.1° |
| C4 | C3 | C6 | O1 | 179.3° | 179.9° |
| C4 | C3 | O1 | C2 | 160.6° | 0.0° |
| C4 | C3 | C6 | H6 | 179.8° | 180.0° |
| C3 | C4 | C5 | H21 | 179.9° | 180.0° |
| C9 | C10 | C11 | N1 | 89.4° | 78.3° |
| C9 | C10 | C11 | C20 | 123.1° | 118.8° |
| C9 | C10 | C11 | H7 | 120.4° | 120.6° |
| C9 | C10 | C20 | H7 | 117.2° | 119.7° |
| C9 | C10 | C20 | C7 | 36.7° | 48.2° |
| C9 | C10 | C11 | O6 | 92.4° | 101.7° |
| C9 | C10 | C20 | H19 | 156.9° | 71.8° |
| C9 | C10 | C20 | H20 | 83.5° | 168.3° |
| C10 | C9 | H22 | H23 | 119.8° | 120.5° |
| C12 | N1 | C11 | C10 | 178.7° | 174.7° |
| N1 | C12 | C13 | C14 | 9.4° | 90.3° |
| N1 | C12 | C13 | H8 | 120.0° | 120.0° |
| N1 | C12 | C13 | H9 | 120.0° | 119.9° |
| N1 | C12 | C13 | O5 | 170.4° | 90.0° |
| C12 | N1 | C11 | O6 | 0.5° | 5.3° |
| N1 | C12 | H8 | H9 | 120.2° | 120.0° |
| C12 | N1 | C19 | H14 | 180.0° | 95.3° |
| C12 | N1 | C19 | H15 | 60.0° | 144.8° |
| C12 | N1 | C19 | H16 | 60.0° | 24.8° |
| N1 | C11 | C10 | O6 | 178.2° | 180.0° |
| N1 | C11 | C10 | C20 | 147.5° | 162.9° |
| C11 | N1 | C12 | C13 | 95.4° | 90.0° |
| N1 | C11 | C10 | H7 | 31.0° | 42.3° |
| C11 | N1 | C12 | H8 | 144.7° | 150.0° |
| C11 | N1 | C12 | H9 | 24.5° | 29.9° |
| C11 | N1 | C19 | H14 | 0.5° | 84.7° |
| C11 | N1 | C19 | H15 | 120.4° | 35.3° |
| C11 | N1 | C19 | H16 | 119.6° | 155.3° |
| C11 | C10 | C20 | H7 | 116.4° | 120.6° |
| C11 | C10 | C20 | C7 | 163.1° | 167.9° |
| C11 | C10 | C20 | H19 | 76.7° | 47.9° |
| C11 | C10 | C20 | H20 | 42.9° | 72.0° |
| C11 | C10 | C9 | H22 | 49.5° | 55.8° |
| C11 | C10 | C9 | H23 | 70.4° | 64.7° |
| C10 | C20 | C7 | H19 | 120.2° | 120.0° |
| C10 | C20 | C7 | H20 | 120.2° | 120.1° |
| C10 | C20 | C7 | C6 | 174.2° | 162.3° |
| C20 | C10 | C11 | O6 | 30.7° | 17.1° |
| C10 | C20 | H19 | H20 | 119.4° | 119.9° |
| C20 | C10 | C9 | H22 | 172.5° | 175.5° |
| C20 | C10 | C9 | H23 | 52.6° | 55.0° |
| C20 | C7 | C6 | C3 | 179.8° | 179.9° |
| C20 | C7 | C6 | H6 | 0.3° | 0.2° |
| C7 | C20 | C10 | H7 | 80.5° | 71.5° |
| C7 | C20 | H19 | H20 | 119.4° | 119.9° |
| C7 | C6 | C3 | H6 | 180.0° | 179.9° |
| C7 | C6 | C3 | O1 | 179.5° | 180.0° |
| C6 | C7 | C20 | H19 | 54.0° | 77.7° |
| C6 | C7 | C20 | H20 | 65.6° | 42.2° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | O4 | 16.8° | 180.0° |
| C14 | C15 | C16 | O3 | 163.8° | 0.0° |
| C14 | C15 | C16 | C17 | 179.4° | 179.9° |
| C15 | C14 | C13 | C12 | 179.5° | 180.0° |
| C15 | C14 | C13 | O5 | 0.4° | 0.3° |
| C14 | C15 | C17 | O5 | 0.3° | 0.3° |
| C14 | C15 | C17 | C18 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C14 | C13 | C12 | O5 | 179.9° | 179.7° |
| C13 | C14 | C15 | C17 | 0.4° | 0.0° |
| C14 | C13 | O5 | C17 | 0.2° | 0.5° |
| C14 | C13 | C12 | H8 | 129.4° | 149.7° |
| C14 | C13 | C12 | H9 | 110.5° | 29.6° |
| O4 | C16 | O3 | C15 | 179.5° | 180.0° |
| O4 | C16 | C15 | C17 | 162.7° | 0.1° |
| O4 | C16 | O3 | H4 | 0.0° | 0.0° |
| O3 | C16 | C15 | C17 | 16.8° | 179.9° |
| C16 | C15 | C17 | O5 | 179.8° | 179.8° |
| C16 | C15 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | O3 | H4 | 179.5° | 180.0° |
| C16 | C15 | C14 | H10 | 0.1° | 0.1° |
| C6 | C3 | O1 | C2 | 18.7° | 179.9° |
| C6 | C3 | C4 | H5 | 179.9° | 179.8° |
| C3 | O1 | C2 | C1 | 115.1° | 180.0° |
| O1 | C3 | C4 | H5 | 0.6° | 0.0° |
| O1 | C3 | C6 | H6 | 0.5° | 0.1° |
| C3 | O1 | C2 | H17 | 125.0° | 60.0° |
| C3 | O1 | C2 | H18 | 4.7° | 60.0° |
| C12 | C13 | O5 | C17 | 179.7° | 179.8° |
| C13 | C12 | H8 | H9 | 120.1° | 120.0° |
| C12 | C13 | C14 | H10 | 0.5° | 0.1° |
| C15 | C17 | O5 | C13 | 0.0° | 0.5° |
| C15 | C17 | O5 | C18 | 179.8° | 179.7° |
| C17 | C15 | C14 | H10 | 179.7° | 179.9° |
| C15 | C17 | C18 | H11 | 179.8° | 90.0° |
| C15 | C17 | C18 | H12 | 59.8° | 150.1° |
| C15 | C17 | C18 | H13 | 60.2° | 30.1° |
| C13 | O5 | C17 | C18 | 179.7° | 179.8° |
| O5 | C13 | C12 | H8 | 50.4° | 30.0° |
| O5 | C13 | C12 | H9 | 69.6° | 150.0° |
| O5 | C13 | C14 | H10 | 179.7° | 179.8° |
| O6 | C11 | C10 | H7 | 147.2° | 137.7° |
| C1 | C2 | O1 | H17 | 119.9° | 120.0° |
| C1 | C2 | O1 | H18 | 119.8° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H17 | H18 | 120.5° | 120.0° |
| O5 | C17 | C18 | H11 | 0.0° | 89.7° |
| O5 | C17 | C18 | H12 | 120.0° | 30.3° |
| O5 | C17 | C18 | H13 | 120.0° | 150.3° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| O1 | C2 | C1 | H1 | 180.0° | 180.0° |
| O1 | C2 | C1 | H2 | 60.0° | 60.1° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | H17 | H18 | 120.5° | 120.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | C2 | H17 | 60.2° | 60.0° |
| H1 | C1 | C2 | H18 | 60.2° | 60.1° |
| H2 | C1 | C2 | H17 | 59.8° | 59.9° |
| H2 | C1 | C2 | H18 | 179.8° | NaN° |
| H3 | C1 | C2 | H17 | 179.8° | 180.0° |
| H3 | C1 | C2 | H18 | 59.8° | 60.0° |
| H5 | C4 | C5 | H21 | 0.1° | 0.0° |
| H7 | C10 | C20 | H19 | 39.7° | 168.4° |
| H7 | C10 | C20 | H20 | 159.3° | 48.6° |
| H7 | C10 | C9 | H22 | 70.6° | 64.7° |
| H7 | C10 | C9 | H23 | 169.5° | 174.7° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
