8R4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| O3 | C14 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C15 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C19 | sing | 1.31Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.47Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.48Å | 1.47Å | |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.49Å | |
| C25 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.55Å | 1.52Å | |
| C12 | C8 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.46Å | |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | O1 | sing | 1.35Å | 1.30Å | |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O3 | C14 | 107.8° | 111.3° |
| O3 | C15 | N1 | 125.0° | 132.8° |
| O3 | C15 | C16 | 111.5° | 107.4° |
| O3 | C14 | C13 | 109.2° | 110.0° |
| O3 | C14 | H14 | 125.4° | 125.0° |
| C15 | N1 | C19 | 117.9° | 121.9° |
| N1 | C15 | C16 | 123.5° | 119.9° |
| N1 | C19 | C18 | 122.9° | 121.4° |
| N1 | C19 | H16 | 118.6° | 119.3° |
| C15 | C16 | C13 | 107.0° | 105.6° |
| C15 | C16 | C17 | 119.1° | 119.9° |
| C14 | C13 | C16 | 104.5° | 105.8° |
| C14 | C13 | C6 | 124.1° | 127.1° |
| C13 | C14 | H14 | 125.4° | 125.0° |
| C19 | C18 | C17 | 118.7° | 119.0° |
| C19 | C18 | C20 | 119.7° | 120.5° |
| C18 | C19 | H16 | 118.6° | 119.3° |
| C13 | C16 | C17 | 133.9° | 134.5° |
| C16 | C13 | C6 | 131.4° | 127.1° |
| C16 | C17 | C18 | 117.9° | 117.9° |
| C16 | C17 | H15 | 121.0° | 121.0° |
| C13 | C6 | C1 | 119.5° | 120.0° |
| C13 | C6 | C5 | 121.4° | 120.0° |
| C17 | C18 | C20 | 121.5° | 120.5° |
| C18 | C17 | H15 | 121.1° | 121.1° |
| C18 | C20 | C25 | 120.5° | 120.1° |
| C18 | C20 | C21 | 121.6° | 120.1° |
| C20 | C25 | C24 | 121.0° | 119.9° |
| C25 | C20 | C21 | 117.9° | 119.8° |
| C20 | C25 | H21 | 119.5° | 120.1° |
| C25 | C24 | C23 | 120.1° | 120.1° |
| C25 | C24 | H20 | 119.9° | 120.0° |
| C24 | C25 | H21 | 119.5° | 120.1° |
| C1 | C6 | C5 | 119.1° | 120.0° |
| C6 | C1 | C2 | 120.7° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C6 | C5 | H3 | 119.6° | 119.9° |
| C20 | C21 | C22 | 120.8° | 119.8° |
| C20 | C21 | H17 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C2 | C1 | H1 | 119.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | C8 | 118.8° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| C24 | C23 | C22 | 119.9° | 120.2° |
| C24 | C23 | H19 | 120.1° | 119.9° |
| C23 | C24 | H20 | 120.0° | 119.9° |
| C21 | C22 | C23 | 120.3° | 120.2° |
| C22 | C21 | H17 | 119.6° | 120.1° |
| C21 | C22 | H18 | 119.9° | 119.9° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | C7 | 116.9° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C11 | C12 | C8 | 104.9° | 102.7° |
| C12 | C11 | C10 | 104.5° | 104.2° |
| C12 | C11 | H11 | 110.7° | 110.5° |
| C12 | C11 | H10 | 110.7° | 110.6° |
| C11 | C12 | H12 | 110.6° | 110.7° |
| C11 | C12 | H13 | 110.6° | 110.8° |
| C12 | C8 | C4 | 115.0° | 110.4° |
| C12 | C8 | C9 | 104.5° | 104.2° |
| C12 | C8 | H5 | 107.3° | 110.6° |
| C8 | C12 | H12 | 110.6° | 110.8° |
| C8 | C12 | H13 | 110.6° | 110.7° |
| C3 | C4 | C8 | 121.6° | 120.0° |
| C4 | C3 | C7 | 123.8° | 120.1° |
| C4 | C8 | C9 | 114.8° | 110.5° |
| C4 | C8 | H5 | 107.5° | 110.4° |
| C23 | C22 | H18 | 119.8° | 119.9° |
| C22 | C23 | H19 | 120.1° | 119.8° |
| C11 | C10 | C9 | 105.6° | 106.6° |
| C10 | C11 | H11 | 110.7° | 110.5° |
| C10 | C11 | H10 | 110.7° | 110.5° |
| C11 | C10 | H9 | 110.5° | 110.1° |
| C11 | C10 | H8 | 110.4° | 110.0° |
| C3 | C7 | O2 | 122.0° | 120.0° |
| C3 | C7 | O1 | 114.9° | 120.0° |
| C8 | C9 | C10 | 106.8° | 106.6° |
| C9 | C8 | H5 | 107.2° | 110.5° |
| C8 | C9 | H6 | 110.1° | 110.0° |
| C8 | C9 | H7 | 110.2° | 110.1° |
| O2 | C7 | O1 | 123.1° | 120.0° |
| C7 | O1 | H4 | 109.5° | 117.0° |
| C10 | C9 | H6 | 110.1° | 110.0° |
| C10 | C9 | H7 | 110.1° | 110.1° |
| C9 | C10 | H9 | 110.4° | 110.1° |
| C9 | C10 | H8 | 110.5° | 110.0° |
| H11 | C11 | H10 | 109.5° | 110.5° |
| H6 | C9 | H7 | 109.5° | 110.0° |
| H9 | C10 | H8 | 109.4° | 110.1° |
| H12 | C12 | H13 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C15 | N1 | C16 | 180.0° | 179.7° |
| O3 | C15 | N1 | C19 | 180.0° | 179.8° |
| C15 | O3 | C14 | C13 | 1.0° | 0.0° |
| O3 | C15 | C16 | C13 | 0.7° | 0.3° |
| O3 | C15 | C16 | C17 | 179.8° | 179.8° |
| C15 | O3 | C14 | H14 | 179.0° | 179.7° |
| C14 | O3 | C15 | N1 | 179.7° | 179.9° |
| C14 | O3 | C15 | C16 | 0.2° | 0.2° |
| O3 | C14 | C13 | H14 | 180.0° | 179.6° |
| O3 | C14 | C13 | C16 | 1.4° | 0.2° |
| O3 | C14 | C13 | C6 | 176.7° | 179.7° |
| C15 | N1 | C19 | C18 | 0.2° | 0.1° |
| N1 | C15 | C16 | C13 | 179.4° | 179.9° |
| N1 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | N1 | C19 | H16 | 179.8° | 180.0° |
| C19 | N1 | C15 | C16 | 0.1° | 0.1° |
| N1 | C19 | C18 | H16 | 180.0° | 179.9° |
| N1 | C19 | C18 | C17 | 0.4° | 0.1° |
| N1 | C19 | C18 | C20 | 179.6° | 179.9° |
| C15 | C16 | C13 | C14 | 1.2° | 0.3° |
| C15 | C16 | C13 | C17 | 179.0° | 179.8° |
| C15 | C16 | C13 | C6 | 176.7° | 179.6° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H15 | 179.6° | 180.0° |
| C14 | C13 | C16 | C6 | 177.9° | 180.0° |
| C14 | C13 | C16 | C17 | 179.8° | 179.8° |
| C14 | C13 | C6 | C1 | 28.5° | 130.0° |
| C14 | C13 | C6 | C5 | 149.4° | 50.1° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | C20 | 179.2° | 180.0° |
| C19 | C18 | C20 | C25 | 19.8° | 179.7° |
| C19 | C18 | C20 | C21 | 158.7° | 0.0° |
| C19 | C18 | C17 | H15 | 179.5° | 180.0° |
| C13 | C16 | C17 | C18 | 179.3° | 179.8° |
| C16 | C13 | C6 | C1 | 153.9° | 50.0° |
| C16 | C13 | C6 | C5 | 28.2° | 130.0° |
| C16 | C13 | C14 | H14 | 178.6° | 179.9° |
| C13 | C16 | C17 | H15 | 0.7° | 0.2° |
| C17 | C16 | C13 | C6 | 2.3° | 0.2° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 179.7° | 180.0° |
| C13 | C6 | C1 | C5 | 178.0° | 180.0° |
| C13 | C6 | C1 | C2 | 179.1° | 179.6° |
| C13 | C6 | C5 | C4 | 179.0° | 180.0° |
| C6 | C13 | C14 | H14 | 3.3° | 0.1° |
| C13 | C6 | C5 | H3 | 1.0° | 0.1° |
| C13 | C6 | C1 | H1 | 0.9° | 0.0° |
| C17 | C18 | C20 | C25 | 160.9° | 0.3° |
| C17 | C18 | C20 | C21 | 20.5° | 180.0° |
| C17 | C18 | C19 | H16 | 179.6° | 180.0° |
| C18 | C20 | C25 | C21 | 178.6° | 179.7° |
| C18 | C20 | C25 | C24 | 179.2° | 179.7° |
| C18 | C20 | C21 | C22 | 179.5° | 180.0° |
| C20 | C18 | C17 | H15 | 0.2° | 0.0° |
| C20 | C18 | C19 | H16 | 0.4° | 0.1° |
| C18 | C20 | C21 | H17 | 0.5° | 0.1° |
| C18 | C20 | C25 | H21 | 0.8° | 0.1° |
| C20 | C25 | C24 | H21 | 180.0° | 179.6° |
| C20 | C25 | C24 | C23 | 0.2° | 0.6° |
| C25 | C20 | C21 | C22 | 0.9° | 0.3° |
| C25 | C20 | C21 | H17 | 179.1° | 179.7° |
| C20 | C25 | C24 | H20 | 179.8° | 179.7° |
| C24 | C25 | C20 | C21 | 0.6° | 0.6° |
| C25 | C24 | C23 | H20 | 180.0° | 179.7° |
| C25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C25 | C24 | C23 | H19 | 179.9° | 179.8° |
| C6 | C1 | C2 | H1 | 180.0° | 179.6° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.7° |
| C1 | C6 | C5 | H3 | 179.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 1.1° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C6 | C5 | C4 | C8 | 179.3° | 179.7° |
| C5 | C6 | C1 | H1 | 178.9° | 180.0° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C20 | C21 | C22 | H18 | 179.2° | 180.0° |
| C21 | C20 | C25 | H21 | 179.4° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C1 | C2 | C3 | C7 | 179.5° | 179.4° |
| C5 | C4 | C3 | C2 | 0.5° | 0.3° |
| C5 | C4 | C8 | C12 | 50.6° | 48.8° |
| C5 | C4 | C3 | C8 | 179.5° | 179.8° |
| C5 | C4 | C3 | C7 | 179.5° | 179.7° |
| C5 | C4 | C8 | C9 | 70.8° | 66.0° |
| C5 | C4 | C8 | H5 | 170.0° | 171.4° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C24 | C23 | C22 | H19 | 180.0° | 180.0° |
| C24 | C23 | C22 | H18 | 179.6° | 180.0° |
| C23 | C24 | C25 | H21 | 179.8° | 179.8° |
| C21 | C22 | C23 | H18 | 180.0° | 179.9° |
| C21 | C22 | C23 | H19 | 179.6° | 179.9° |
| C2 | C3 | C4 | C7 | 179.0° | 180.0° |
| C2 | C3 | C4 | C8 | 180.0° | 180.0° |
| C2 | C3 | C7 | O2 | 41.9° | 142.0° |
| C2 | C3 | C7 | O1 | 137.1° | 38.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C11 | C12 | C8 | H12 | 119.3° | 118.3° |
| C11 | C12 | C8 | H13 | 119.3° | 118.3° |
| C11 | C12 | C8 | C4 | 103.5° | 156.6° |
| C12 | C11 | C10 | H11 | 119.2° | 118.7° |
| C12 | C11 | C10 | H10 | 119.2° | 118.8° |
| C11 | C12 | C8 | C9 | 23.3° | 38.0° |
| C12 | C11 | C10 | C9 | 35.2° | 23.6° |
| C12 | C11 | H11 | H10 | 122.3° | 122.7° |
| C11 | C12 | C8 | H5 | 137.0° | 80.8° |
| C12 | C11 | C10 | H9 | 154.6° | 95.7° |
| C12 | C11 | C10 | H8 | 84.2° | 142.9° |
| C11 | C12 | H12 | H13 | 122.1° | 123.3° |
| C12 | C8 | C4 | C3 | 129.9° | 131.0° |
| C12 | C8 | C4 | C9 | 121.4° | 114.7° |
| C12 | C8 | C4 | H5 | 119.4° | 122.6° |
| C8 | C12 | C11 | C10 | 36.8° | 38.0° |
| C12 | C8 | C9 | H5 | 113.7° | 118.8° |
| C12 | C8 | C9 | C10 | 2.3° | 23.6° |
| C8 | C12 | C11 | H11 | 82.4° | 80.7° |
| C8 | C12 | C11 | H10 | 156.1° | 156.7° |
| C12 | C8 | C9 | H6 | 117.3° | 142.9° |
| C12 | C8 | C9 | H7 | 121.9° | 95.7° |
| C8 | C12 | H12 | H13 | 122.1° | 123.4° |
| C3 | C4 | C8 | C9 | 108.8° | 114.2° |
| C4 | C3 | C7 | O2 | 137.1° | 38.0° |
| C4 | C3 | C7 | O1 | 43.8° | 142.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C3 | C4 | C8 | H5 | 10.5° | 8.4° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C8 | C4 | C3 | C7 | 1.0° | 0.0° |
| C4 | C8 | C9 | H5 | 119.3° | 122.6° |
| C4 | C8 | C9 | C10 | 124.6° | 142.2° |
| C8 | C4 | C5 | H3 | 0.7° | 0.2° |
| C4 | C8 | C9 | H6 | 115.8° | 98.4° |
| C4 | C8 | C9 | H7 | 5.0° | 22.9° |
| C4 | C8 | C12 | H12 | 137.2° | 85.1° |
| C4 | C8 | C12 | H13 | 15.8° | 38.3° |
| C23 | C22 | C21 | H17 | 179.2° | 180.0° |
| C22 | C23 | C24 | H20 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 20.5° | 0.0° |
| C11 | C10 | C9 | H9 | 119.4° | 119.3° |
| C11 | C10 | C9 | H8 | 119.4° | 119.2° |
| C10 | C11 | H11 | H10 | 122.3° | 122.6° |
| C11 | C10 | C9 | H6 | 140.1° | 119.3° |
| C11 | C10 | C9 | H7 | 99.1° | 119.4° |
| C11 | C10 | H9 | H8 | 121.8° | 121.4° |
| C10 | C11 | C12 | H12 | 82.5° | 156.3° |
| C10 | C11 | C12 | H13 | 156.1° | 80.3° |
| C3 | C7 | O2 | O1 | 179.0° | 180.0° |
| C7 | C3 | C2 | H2 | 0.5° | 0.0° |
| C3 | C7 | O1 | H4 | 179.1° | 180.0° |
| C8 | C9 | C10 | H6 | 119.6° | 119.3° |
| C8 | C9 | C10 | H7 | 119.6° | 119.4° |
| C8 | C9 | H6 | H7 | 121.2° | 121.4° |
| C8 | C9 | C10 | H9 | 139.9° | 119.3° |
| C8 | C9 | C10 | H8 | 98.9° | 119.2° |
| C9 | C8 | C12 | H12 | 96.0° | 156.3° |
| C9 | C8 | C12 | H13 | 142.6° | 80.3° |
| O2 | C7 | O1 | H4 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 84.0° | 95.0° |
| C9 | C10 | C11 | H10 | 154.4° | 142.4° |
| C10 | C9 | C8 | H5 | 116.0° | 95.2° |
| C10 | C9 | H6 | H7 | 121.2° | 121.4° |
| C9 | C10 | H9 | H8 | 121.8° | 121.4° |
| H11 | C11 | C10 | H9 | 35.4° | 145.6° |
| H11 | C11 | C10 | H8 | 156.6° | 24.2° |
| H11 | C11 | C12 | H12 | 158.4° | 37.6° |
| H11 | C11 | C12 | H13 | 36.9° | 161.0° |
| H10 | C11 | C10 | H9 | 86.2° | 23.1° |
| H10 | C11 | C10 | H8 | 35.0° | 98.3° |
| H10 | C11 | C12 | H12 | 36.8° | 85.0° |
| H10 | C11 | C12 | H13 | 84.7° | 38.4° |
| H5 | C8 | C9 | H6 | 3.6° | 24.1° |
| H5 | C8 | C9 | H7 | 124.4° | 145.5° |
| H5 | C8 | C12 | H12 | 17.7° | 37.5° |
| H5 | C8 | C12 | H13 | 103.8° | 160.9° |
| H6 | C9 | C10 | H9 | 100.5° | 121.4° |
| H6 | C9 | C10 | H8 | 20.7° | 0.0° |
| H7 | C9 | C10 | H9 | 20.3° | 0.0° |
| H7 | C9 | C10 | H8 | 141.5° | 121.4° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H17 | C21 | C22 | H18 | 0.8° | 0.0° |
| H18 | C22 | C23 | H19 | 0.4° | 0.0° |
| H19 | C23 | C24 | H20 | 0.1° | 0.0° |
| H20 | C24 | C25 | H21 | 0.2° | 0.0° |
