8CA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| O2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | C1 | sing | 1.47Å | 1.50Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C6 | C1 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.41Å | 1.48Å | Aromatic |
| C8 | C5 | sing | 1.46Å | 1.47Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.48Å | Aromatic |
| C8 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N1 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O2 | 117.0° | 120.0° |
| O1 | C7 | C1 | 119.8° | 120.0° |
| O2 | C7 | C1 | 122.8° | 120.0° |
| C7 | O2 | HO2 | 109.5° | 117.0° |
| C7 | C1 | C6 | 127.4° | 120.2° |
| C7 | C1 | C2 | 116.5° | 120.2° |
| C6 | C1 | C2 | 116.1° | 119.6° |
| C1 | C6 | C5 | 118.9° | 119.3° |
| C1 | C6 | N1 | 130.1° | 133.4° |
| C1 | C2 | C3 | 122.6° | 120.4° |
| C1 | C2 | H2 | 118.7° | 119.8° |
| C3 | C2 | H2 | 118.7° | 119.8° |
| C2 | C3 | C4 | 123.7° | 120.6° |
| C2 | C3 | H3 | 118.2° | 119.7° |
| C4 | C3 | H3 | 118.2° | 119.7° |
| C3 | C4 | C5 | 118.4° | 120.1° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C5 | C4 | H4 | 120.8° | 119.9° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | C8 | 134.6° | 134.3° |
| C6 | C5 | C8 | 105.0° | 105.8° |
| C5 | C6 | N1 | 111.0° | 107.3° |
| C5 | C8 | C9 | 104.0° | 107.3° |
| C5 | C8 | C13 | 129.2° | 128.0° |
| C9 | C8 | C13 | 126.8° | 124.7° |
| C8 | C9 | C10 | 120.2° | 123.7° |
| C8 | C9 | N1 | 111.0° | 109.5° |
| C8 | C13 | C12 | 109.9° | 108.5° |
| C8 | C13 | H13 | 109.3° | 109.6° |
| C8 | C13 | H13A | 109.2° | 109.6° |
| C12 | C13 | H13 | 109.3° | 109.6° |
| C12 | C13 | H13A | 109.2° | 109.8° |
| C13 | C12 | C11 | 116.7° | 109.3° |
| C13 | C12 | H12 | 107.1° | 109.5° |
| C13 | C12 | H12A | 105.5° | 109.5° |
| H13 | C13 | H13A | 109.8° | 109.7° |
| C11 | C12 | H12 | 107.2° | 109.5° |
| C11 | C12 | H12A | 105.4° | 109.5° |
| C12 | C11 | C10 | 116.0° | 109.5° |
| C12 | C11 | H11 | 107.4° | 109.5° |
| C12 | C11 | H11A | 105.8° | 109.5° |
| H12 | C12 | H12A | 115.3° | 109.6° |
| C10 | C11 | H11 | 107.3° | 109.5° |
| C10 | C11 | H11A | 105.9° | 109.4° |
| C11 | C10 | C9 | 111.1° | 108.5° |
| C11 | C10 | H10 | 108.9° | 109.6° |
| C11 | C10 | H10A | 108.5° | 109.7° |
| H11 | C11 | H11A | 114.7° | 109.4° |
| C9 | C10 | H10 | 108.9° | 109.6° |
| C9 | C10 | H10A | 108.6° | 109.7° |
| C10 | C9 | N1 | 128.8° | 126.8° |
| H10 | C10 | H10A | 110.8° | 109.8° |
| C9 | N1 | C20 | 124.9° | 125.0° |
| C9 | N1 | C6 | 108.9° | 110.1° |
| C20 | N1 | C6 | 126.0° | 125.0° |
| N1 | C20 | C19 | 119.9° | 109.5° |
| N1 | C20 | H20 | 106.2° | 109.5° |
| N1 | C20 | H20A | 103.7° | 109.5° |
| C19 | C20 | H20 | 106.1° | 109.5° |
| C19 | C20 | H20A | 103.7° | 109.4° |
| C20 | C19 | C14 | 117.6° | 120.0° |
| C20 | C19 | C18 | 121.1° | 120.0° |
| H20 | C20 | H20A | 118.0° | 109.5° |
| C14 | C19 | C18 | 121.3° | 120.0° |
| C19 | C14 | C15 | 119.5° | 120.0° |
| C19 | C14 | H14 | 120.2° | 120.0° |
| C19 | C18 | C17 | 119.2° | 120.0° |
| C19 | C18 | H18 | 120.4° | 120.0° |
| C17 | C18 | H18 | 120.4° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C16 | C15 | C14 | 119.7° | 120.0° |
| C16 | C15 | H15 | 120.2° | 120.1° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C1 | 172.9° | 179.7° |
| O1 | C7 | O2 | HO2 | 0.0° | 0.1° |
| O1 | C7 | C1 | C6 | 62.8° | 61.7° |
| O1 | C7 | C1 | C2 | 115.4° | 118.6° |
| O2 | C7 | C1 | C6 | 124.5° | 118.0° |
| O2 | C7 | C1 | C2 | 57.3° | 61.7° |
| C1 | C7 | O2 | HO2 | 172.9° | 179.8° |
| C7 | C1 | C6 | C2 | 178.2° | 179.7° |
| C7 | C1 | C2 | C3 | 179.2° | 180.0° |
| C7 | C1 | C2 | H2 | 0.8° | 0.0° |
| C7 | C1 | C6 | C5 | 179.1° | 179.8° |
| C7 | C1 | C6 | N1 | 1.8° | 0.8° |
| C6 | C1 | C2 | C3 | 0.9° | 0.2° |
| C6 | C1 | C2 | H2 | 179.2° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | N1 | 179.3° | 179.3° |
| C1 | C6 | C5 | C8 | 178.8° | 179.7° |
| C1 | C6 | N1 | C9 | 178.3° | 179.5° |
| C1 | C6 | N1 | C20 | 2.6° | 0.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.5° |
| C2 | C1 | C6 | N1 | 180.0° | 179.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | C8 | 179.1° | 179.9° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.0° |
| C4 | C5 | C6 | C8 | 179.1° | 179.8° |
| C4 | C5 | C8 | C9 | 178.9° | 179.9° |
| C4 | C5 | C8 | C13 | 2.7° | 0.2° |
| C4 | C5 | C6 | N1 | 179.6° | 179.7° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | C8 | 0.9° | 0.1° |
| C6 | C5 | C8 | C9 | 0.0° | 0.4° |
| C6 | C5 | C8 | C13 | 178.3° | 179.5° |
| C5 | C6 | N1 | C9 | 0.8° | 0.4° |
| C5 | C6 | N1 | C20 | 176.6° | 179.8° |
| C5 | C8 | C9 | C13 | 178.4° | 179.9° |
| C5 | C8 | C13 | C12 | 172.5° | 163.6° |
| C5 | C8 | C13 | H13 | 52.5° | 76.7° |
| C5 | C8 | C13 | H13A | 67.7° | 43.7° |
| C5 | C8 | C9 | C10 | 180.0° | 179.9° |
| C5 | C8 | C9 | N1 | 0.5° | 0.1° |
| C8 | C5 | C6 | N1 | 0.5° | 0.5° |
| C9 | C8 | C13 | C12 | 9.5° | 16.3° |
| C9 | C8 | C13 | H13 | 129.5° | 103.4° |
| C9 | C8 | C13 | H13A | 110.3° | 136.2° |
| C8 | C9 | C10 | C11 | 17.0° | 16.8° |
| C8 | C9 | C10 | N1 | 179.4° | 180.0° |
| C8 | C9 | C10 | H10 | 103.0° | 136.5° |
| C8 | C9 | C10 | H10A | 136.3° | 102.9° |
| C8 | C9 | N1 | C20 | 176.7° | 180.0° |
| C8 | C9 | N1 | C6 | 0.9° | 0.2° |
| C8 | C13 | C12 | H13 | 120.0° | 119.7° |
| C8 | C13 | C12 | H13A | 119.8° | 119.8° |
| C8 | C13 | H13 | H13A | 119.8° | 120.4° |
| C8 | C13 | C12 | C11 | 34.2° | 49.5° |
| C8 | C13 | C12 | H12 | 85.8° | 169.4° |
| C8 | C13 | C12 | H12A | 150.8° | 70.4° |
| C13 | C8 | C9 | C10 | 1.6° | 0.2° |
| C13 | C8 | C9 | N1 | 177.9° | 179.8° |
| C12 | C13 | H13 | H13A | 119.8° | 120.6° |
| C13 | C12 | C11 | H12 | 120.0° | 119.9° |
| C13 | C12 | C11 | H12A | 116.7° | 119.9° |
| C13 | C12 | H12 | H12A | 117.0° | 120.1° |
| C13 | C12 | C11 | C10 | 53.8° | 70.0° |
| C13 | C12 | C11 | H11 | 173.8° | 50.1° |
| C13 | C12 | C11 | H11A | 63.2° | 170.0° |
| H13 | C13 | C12 | C11 | 154.2° | 70.2° |
| H13 | C13 | C12 | H12 | 34.1° | 49.7° |
| H13 | C13 | C12 | H12A | 89.2° | 169.9° |
| H13A | C13 | C12 | C11 | 85.7° | 169.3° |
| H13A | C13 | C12 | H12 | 154.3° | 70.8° |
| H13A | C13 | C12 | H12A | 31.0° | 49.3° |
| C11 | C12 | H12 | H12A | 117.0° | 120.1° |
| C12 | C11 | C10 | H11 | 120.0° | 120.1° |
| C12 | C11 | C10 | H11A | 117.0° | 120.0° |
| C12 | C11 | H11 | H11A | 117.3° | 120.0° |
| C12 | C11 | C10 | C9 | 41.9° | 50.3° |
| C12 | C11 | C10 | H10 | 78.1° | 169.9° |
| C12 | C11 | C10 | H10A | 161.3° | 69.5° |
| H12 | C12 | C11 | C10 | 66.2° | 170.1° |
| H12 | C12 | C11 | H11 | 53.8° | 69.9° |
| H12 | C12 | C11 | H11A | 176.8° | 50.1° |
| H12A | C12 | C11 | C10 | 170.5° | 49.9° |
| H12A | C12 | C11 | H11 | 69.5° | 170.0° |
| H12A | C12 | C11 | H11A | 53.4° | 70.1° |
| C10 | C11 | H11 | H11A | 117.3° | 119.9° |
| C11 | C10 | C9 | H10 | 120.0° | 119.6° |
| C11 | C10 | C9 | H10A | 119.3° | 119.7° |
| C11 | C10 | H10 | H10A | 119.3° | 120.5° |
| C11 | C10 | C9 | N1 | 162.3° | 163.2° |
| H11 | C11 | C10 | C9 | 161.9° | 69.8° |
| H11 | C11 | C10 | H10 | 41.9° | 49.9° |
| H11 | C11 | C10 | H10A | 78.7° | 170.5° |
| H11A | C11 | C10 | C9 | 75.1° | 170.3° |
| H11A | C11 | C10 | H10 | 164.9° | 70.1° |
| H11A | C11 | C10 | H10A | 44.3° | 50.5° |
| C9 | C10 | H10 | H10A | 119.3° | 120.5° |
| C10 | C9 | N1 | C20 | 3.9° | 0.0° |
| C10 | C9 | N1 | C6 | 179.7° | 179.8° |
| H10 | C10 | C9 | N1 | 77.6° | 43.6° |
| H10A | C10 | C9 | N1 | 43.1° | 77.1° |
| C9 | N1 | C20 | C6 | 175.1° | 179.8° |
| C9 | N1 | C20 | C19 | 73.2° | 83.7° |
| C9 | N1 | C20 | H20 | 166.8° | 156.3° |
| C9 | N1 | C20 | H20A | 41.8° | 36.2° |
| N1 | C20 | C19 | H20 | 120.0° | 120.0° |
| N1 | C20 | C19 | H20A | 115.0° | 120.0° |
| N1 | C20 | H20 | H20A | 115.7° | 120.1° |
| N1 | C20 | C19 | C14 | 172.1° | 84.5° |
| N1 | C20 | C19 | C18 | 8.4° | 95.7° |
| C6 | N1 | C20 | C19 | 111.7° | 96.1° |
| C6 | N1 | C20 | H20 | 8.2° | 23.9° |
| C6 | N1 | C20 | H20A | 133.3° | 144.0° |
| C19 | C20 | H20 | H20A | 115.7° | 119.9° |
| C20 | C19 | C14 | C18 | 179.5° | 179.8° |
| C20 | C19 | C18 | C17 | 179.6° | 180.0° |
| C20 | C19 | C18 | H18 | 0.4° | 0.0° |
| C20 | C19 | C14 | C15 | 180.0° | 179.7° |
| C20 | C19 | C14 | H14 | 0.0° | 0.2° |
| H20 | C20 | C19 | C14 | 67.9° | 155.5° |
| H20 | C20 | C19 | C18 | 111.6° | 24.3° |
| H20A | C20 | C19 | C14 | 57.1° | 35.5° |
| H20A | C20 | C19 | C18 | 123.3° | 144.3° |
| C14 | C19 | C18 | C17 | 0.9° | 0.2° |
| C14 | C19 | C18 | H18 | 179.1° | 179.8° |
| C19 | C14 | C15 | C16 | 0.4° | 0.5° |
| C19 | C14 | C15 | H14 | 180.0° | 179.5° |
| C19 | C14 | C15 | H15 | 179.6° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.3° | 0.0° |
| C19 | C18 | C17 | H17 | 178.7° | 180.0° |
| C18 | C19 | C14 | C15 | 0.4° | 0.5° |
| C18 | C19 | C14 | H14 | 179.6° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 1.4° | 0.0° |
| C18 | C17 | C16 | H16 | 178.6° | 180.0° |
| H18 | C18 | C17 | C16 | 178.6° | 179.9° |
| H18 | C18 | C17 | H17 | 1.3° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.9° | 0.2° |
| C17 | C16 | C15 | H15 | 179.1° | 180.0° |
| H17 | C17 | C16 | C15 | 178.6° | 180.0° |
| H17 | C17 | C16 | H16 | 1.3° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| H16 | C16 | C15 | C14 | 179.1° | 179.7° |
| H16 | C16 | C15 | H15 | 0.9° | 0.0° |
| H15 | C15 | C14 | H14 | 0.4° | 0.2° |
