A1EQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.26Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C3 | sing | 1.34Å | 1.39Å | |
| C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C12 | sing | 1.53Å | 1.57Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C12 | C2 | sing | 1.53Å | 1.56Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O4 | sing | 1.36Å | 1.39Å | |
| C18 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| O5 | C1 | doub | 1.21Å | 1.39Å | |
| C1 | O1 | sing | 1.34Å | 1.26Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | O2 | 119.5° | 120.0° |
| O3 | C3 | C2 | 121.6° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C8 | C7 | C6 | 121.2° | 120.1° |
| C8 | C7 | H4 | 119.4° | 120.0° |
| C7 | C8 | H5 | 120.1° | 119.9° |
| C8 | C9 | C10 | 119.7° | 120.0° |
| C9 | C8 | H5 | 120.1° | 120.0° |
| C8 | C9 | H6 | 120.1° | 120.1° |
| O2 | C3 | C2 | 118.9° | 120.0° |
| C3 | O2 | H16 | 109.5° | 117.0° |
| C7 | C6 | C5 | 122.7° | 120.0° |
| C7 | C6 | C11 | 117.9° | 120.1° |
| C6 | C7 | H4 | 119.4° | 120.0° |
| C3 | C2 | C4 | 117.9° | 117.5° |
| C3 | C2 | C12 | 112.4° | 117.5° |
| C3 | C2 | C1 | 115.6° | 115.6° |
| C9 | C10 | C11 | 120.3° | 119.8° |
| C9 | C10 | O4 | 120.8° | 120.1° |
| C10 | C9 | H6 | 120.1° | 120.0° |
| C12 | C4 | C2 | 60.6° | 60.0° |
| C12 | C4 | C5 | 108.9° | 117.5° |
| C4 | C12 | C2 | 58.5° | 60.0° |
| C4 | C12 | C13 | 132.4° | 117.5° |
| C12 | C4 | H1 | 113.2° | 117.5° |
| C4 | C12 | H9 | 113.1° | 117.5° |
| C2 | C4 | C5 | 131.1° | 117.5° |
| C4 | C2 | C12 | 60.9° | 60.0° |
| C4 | C2 | C1 | 108.2° | 117.5° |
| C2 | C4 | H1 | 113.9° | 117.4° |
| C4 | C5 | C6 | 108.3° | 109.5° |
| C5 | C4 | H1 | 113.7° | 115.6° |
| C4 | C5 | H2 | 109.8° | 109.5° |
| C4 | C5 | H3 | 109.7° | 109.5° |
| C2 | C12 | C13 | 109.3° | 117.5° |
| C12 | C2 | C1 | 128.9° | 117.5° |
| C2 | C12 | H9 | 113.2° | 117.5° |
| C12 | C13 | C18 | 119.2° | 120.0° |
| C12 | C13 | C14 | 124.6° | 120.0° |
| C13 | C12 | H9 | 113.6° | 115.5° |
| C2 | C1 | O5 | 120.5° | 120.0° |
| C2 | C1 | O1 | 120.4° | 120.0° |
| C5 | C6 | C11 | 119.4° | 119.9° |
| C6 | C5 | H2 | 109.7° | 109.5° |
| C6 | C5 | H3 | 109.8° | 109.4° |
| C6 | C11 | C10 | 121.1° | 120.0° |
| C6 | C11 | H8 | 119.5° | 120.0° |
| C11 | C10 | O4 | 118.9° | 120.1° |
| C10 | C11 | H8 | 119.4° | 120.0° |
| C10 | O4 | H7 | 109.5° | 114.0° |
| C13 | C18 | C17 | 121.7° | 120.0° |
| C18 | C13 | C14 | 116.2° | 120.0° |
| C13 | C18 | H14 | 119.2° | 120.0° |
| C18 | C17 | C16 | 120.6° | 120.0° |
| C18 | C17 | H13 | 119.7° | 120.0° |
| C17 | C18 | H14 | 119.1° | 120.1° |
| C13 | C14 | C15 | 122.3° | 120.0° |
| C13 | C14 | H10 | 118.9° | 120.0° |
| O5 | C1 | O1 | 119.0° | 120.0° |
| C1 | O1 | H15 | 109.5° | 117.0° |
| C17 | C16 | C15 | 118.9° | 120.0° |
| C17 | C16 | H12 | 120.6° | 120.0° |
| C16 | C17 | H13 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C15 | C14 | H10 | 118.8° | 120.0° |
| C14 | C15 | H11 | 119.8° | 120.1° |
| C16 | C15 | H11 | 119.8° | 119.9° |
| C15 | C16 | H12 | 120.6° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | O2 | C2 | 179.7° | 180.0° |
| O3 | C3 | C2 | C4 | 46.9° | 0.1° |
| O3 | C3 | C2 | C12 | 114.8° | 68.7° |
| O3 | C3 | C2 | C1 | 83.3° | 145.6° |
| O3 | C3 | O2 | H16 | 0.0° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C6 | C5 | 178.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.3° | 0.4° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.2° |
| C8 | C9 | C10 | O4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| O2 | C3 | C2 | C4 | 132.8° | 179.9° |
| O2 | C3 | C2 | C12 | 64.9° | 111.3° |
| O2 | C3 | C2 | C1 | 97.0° | 34.4° |
| C7 | C6 | C5 | C4 | 1.5° | 89.7° |
| C7 | C6 | C5 | C11 | 178.5° | 179.6° |
| C7 | C6 | C11 | C10 | 0.5° | 0.6° |
| C7 | C6 | C5 | H2 | 121.3° | 150.3° |
| C7 | C6 | C5 | H3 | 118.3° | 30.3° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| C7 | C6 | C11 | H8 | 179.5° | 179.7° |
| C3 | C2 | C12 | C4 | 110.5° | 107.5° |
| C3 | C2 | C4 | C1 | 133.5° | 145.0° |
| C3 | C2 | C4 | C5 | 168.4° | 145.0° |
| C3 | C2 | C12 | C1 | 158.9° | 145.0° |
| C3 | C2 | C12 | C13 | 120.9° | 145.0° |
| C3 | C2 | C1 | O5 | 25.8° | 7.4° |
| C3 | C2 | C1 | O1 | 155.3° | 172.3° |
| C3 | C2 | C4 | H1 | 2.8° | 0.0° |
| C3 | C2 | C12 | H9 | 6.8° | 0.1° |
| C2 | C3 | O2 | H16 | 179.7° | 180.0° |
| C9 | C10 | C11 | C6 | 0.4° | 0.5° |
| C9 | C10 | C11 | O4 | 179.8° | 179.8° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | H8 | 179.6° | 179.7° |
| C9 | C10 | O4 | H7 | 180.0° | 90.0° |
| C12 | C4 | C2 | C5 | 90.2° | 107.5° |
| C12 | C4 | C2 | H1 | 104.2° | 107.5° |
| C12 | C4 | C5 | H1 | 127.3° | 145.8° |
| C4 | C12 | C2 | C13 | 128.5° | 107.4° |
| C4 | C12 | C2 | H9 | 103.8° | 107.5° |
| C4 | C12 | C13 | H9 | 168.0° | 145.6° |
| C12 | C4 | C2 | C1 | 125.0° | 107.5° |
| C12 | C4 | C5 | C6 | 71.8° | 174.4° |
| C4 | C12 | C13 | C18 | 155.7° | 126.9° |
| C4 | C12 | C13 | C14 | 23.0° | 53.4° |
| C12 | C4 | C5 | H2 | 48.0° | 54.4° |
| C12 | C4 | C5 | H3 | 168.3° | 65.7° |
| C2 | C4 | C5 | H1 | 165.6° | 145.6° |
| C2 | C4 | C5 | C6 | 138.9° | 117.0° |
| C4 | C2 | C1 | O5 | 109.0° | 138.3° |
| C4 | C2 | C1 | O1 | 69.9° | 42.0° |
| C2 | C4 | C5 | H2 | 19.1° | 123.0° |
| C2 | C4 | C5 | H3 | 101.3° | 3.0° |
| C5 | C4 | C12 | C13 | 39.1° | 0.0° |
| C5 | C4 | C2 | C1 | 34.8° | 0.0° |
| C4 | C5 | C6 | H2 | 119.8° | 120.0° |
| C4 | C5 | C6 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | C11 | 177.0° | 90.0° |
| C4 | C5 | H2 | H3 | 120.5° | 120.0° |
| C5 | C4 | C12 | H9 | 128.9° | 145.0° |
| C2 | C12 | C13 | H9 | 127.5° | 145.8° |
| C2 | C12 | C13 | C18 | 91.1° | 58.2° |
| C2 | C12 | C13 | C14 | 87.5° | 122.1° |
| C12 | C2 | C1 | O5 | 175.9° | 153.1° |
| C12 | C2 | C1 | O1 | 3.0° | 26.6° |
| C13 | C12 | C2 | C1 | 38.0° | 0.0° |
| C12 | C13 | C18 | C14 | 178.8° | 179.7° |
| C12 | C13 | C18 | C17 | 178.9° | 179.7° |
| C12 | C13 | C14 | C15 | 178.6° | 180.0° |
| C13 | C12 | C4 | H1 | 166.7° | 145.1° |
| C12 | C13 | C14 | H10 | 1.4° | 0.0° |
| C12 | C13 | C18 | H14 | 1.1° | 0.0° |
| C2 | C1 | O5 | O1 | 178.9° | 179.7° |
| C1 | C2 | C4 | H1 | 130.8° | 145.0° |
| C1 | C2 | C12 | H9 | 165.6° | 145.1° |
| C2 | C1 | O1 | H15 | 178.9° | 179.9° |
| C5 | C6 | C11 | C10 | 179.1° | 179.7° |
| C6 | C5 | C4 | H1 | 55.5° | 28.6° |
| C6 | C5 | H2 | H3 | 120.5° | 119.9° |
| C5 | C6 | C7 | H4 | 1.2° | 0.1° |
| C5 | C6 | C11 | H8 | 1.0° | 0.0° |
| C6 | C11 | C10 | H8 | 180.0° | 179.7° |
| C6 | C11 | C10 | O4 | 179.7° | 179.7° |
| C11 | C6 | C5 | H2 | 57.2° | 30.1° |
| C11 | C6 | C5 | H3 | 63.2° | 150.1° |
| C11 | C6 | C7 | H4 | 179.7° | 179.7° |
| C11 | C10 | C9 | H6 | 179.8° | 179.8° |
| C11 | C10 | O4 | H7 | 0.2° | 89.7° |
| O4 | C10 | C9 | H6 | 0.0° | 0.0° |
| O4 | C10 | C11 | H8 | 0.2° | 0.0° |
| C13 | C18 | C17 | H14 | 180.0° | 179.7° |
| C13 | C18 | C17 | C16 | 0.2° | 0.6° |
| C18 | C13 | C14 | C15 | 0.1° | 0.3° |
| C18 | C13 | C12 | H9 | 36.3° | 87.5° |
| C18 | C13 | C14 | H10 | 180.0° | 179.7° |
| C13 | C18 | C17 | H13 | 179.8° | 179.7° |
| C17 | C18 | C13 | C14 | 0.2° | 0.6° |
| C18 | C17 | C16 | H13 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.1° | 0.3° |
| C18 | C17 | C16 | H12 | 179.9° | 179.8° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | H9 | 145.0° | 92.2° |
| C13 | C14 | C15 | H11 | 179.6° | 179.9° |
| C14 | C13 | C18 | H14 | 179.8° | 179.7° |
| O5 | C1 | O1 | H15 | 0.0° | 0.2° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C17 | C16 | C15 | H11 | 179.6° | 179.9° |
| C16 | C17 | C18 | H14 | 179.8° | 179.7° |
| C14 | C15 | C16 | H11 | 180.0° | 179.9° |
| C14 | C15 | C16 | H12 | 179.6° | 179.9° |
| C16 | C15 | C14 | H10 | 179.7° | 180.0° |
| C15 | C16 | C17 | H13 | 179.9° | 180.0° |
| H1 | C4 | C5 | H2 | 175.3° | 91.4° |
| H1 | C4 | C5 | H3 | 64.4° | 148.6° |
| H1 | C4 | C12 | H9 | 1.4° | 0.2° |
| H4 | C7 | C8 | H5 | 0.1° | 0.1° |
| H5 | C8 | C9 | H6 | 0.0° | 0.0° |
| H10 | C14 | C15 | H11 | 0.3° | 0.1° |
| H11 | C15 | C16 | H12 | 0.4° | 0.0° |
| H12 | C16 | C17 | H13 | 0.1° | 0.1° |
| H13 | C17 | C18 | H14 | 0.1° | 0.0° |
