7IJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C13 | sing | 1.36Å | 1.33Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | O2 | sing | 1.35Å | 1.46Å | |
| C10 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| O2 | C11 | sing | 1.34Å | 1.44Å | |
| C15 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| C11 | O3 | doub | 1.22Å | 1.32Å | |
| C11 | C7 | sing | 1.41Å | 1.47Å | |
| C8 | C7 | doub | 1.39Å | 1.47Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.41Å | Aromatic |
| O1 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C1 | sing | 1.51Å | 1.41Å | |
| C16 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | N1 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O4 | sing | 1.36Å | 1.35Å | |
| N1 | C17 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| O5 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C13 | C12 | 118.3° | 119.7° |
| O5 | C13 | C14 | 120.9° | 119.7° |
| C13 | O5 | H20 | 109.5° | 114.0° |
| C12 | C13 | C14 | 120.8° | 120.5° |
| C13 | C12 | C10 | 119.4° | 119.8° |
| C13 | C12 | H3 | 120.3° | 120.1° |
| C13 | C14 | C15 | 120.5° | 120.3° |
| C13 | C14 | H2 | 119.8° | 119.8° |
| C12 | C10 | O2 | 116.4° | 120.3° |
| C12 | C10 | C9 | 119.8° | 119.3° |
| C10 | C12 | H3 | 120.3° | 120.1° |
| C14 | C15 | C9 | 118.4° | 119.9° |
| C14 | C15 | H1 | 120.8° | 120.1° |
| C15 | C14 | H2 | 119.7° | 119.8° |
| O2 | C10 | C9 | 123.8° | 120.4° |
| C10 | O2 | C11 | 119.2° | 122.0° |
| C10 | C9 | C15 | 121.1° | 120.1° |
| C10 | C9 | C8 | 117.1° | 118.9° |
| O2 | C11 | O3 | 117.3° | 119.4° |
| O2 | C11 | C7 | 120.1° | 121.3° |
| C15 | C9 | C8 | 121.8° | 121.0° |
| C9 | C15 | H1 | 120.8° | 120.1° |
| C9 | C8 | C7 | 121.7° | 117.6° |
| C9 | C8 | O1 | 123.6° | 133.4° |
| O3 | C11 | C7 | 122.6° | 119.3° |
| C11 | C7 | C8 | 118.1° | 119.8° |
| C11 | C7 | C6 | 139.2° | 134.5° |
| C7 | C8 | O1 | 114.7° | 109.0° |
| C8 | C7 | C6 | 102.8° | 105.7° |
| C8 | O1 | C5 | 100.7° | 111.5° |
| C7 | C6 | C5 | 105.2° | 105.6° |
| C7 | C6 | C1 | 133.9° | 134.1° |
| O1 | C5 | C6 | 116.7° | 108.2° |
| O1 | C5 | C4 | 121.8° | 132.5° |
| C5 | C6 | C1 | 120.9° | 120.2° |
| C6 | C5 | C4 | 121.5° | 119.3° |
| C6 | C1 | C16 | 122.7° | 120.2° |
| C6 | C1 | C2 | 117.7° | 119.6° |
| C5 | C4 | C3 | 117.5° | 120.2° |
| C5 | C4 | H4 | 121.2° | 119.9° |
| C1 | C16 | N1 | 117.0° | 109.4° |
| C16 | C1 | C2 | 119.5° | 120.2° |
| C1 | C16 | H6 | 107.6° | 109.5° |
| C1 | C16 | H7 | 107.6° | 109.4° |
| C16 | N1 | C21 | 107.6° | 111.0° |
| C16 | N1 | C17 | 109.6° | 111.0° |
| N1 | C16 | H6 | 107.5° | 109.5° |
| N1 | C16 | H7 | 107.5° | 109.5° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | O4 | 121.1° | 120.0° |
| C4 | C3 | C2 | 122.0° | 120.6° |
| C3 | C4 | H4 | 121.3° | 119.9° |
| C4 | C3 | H5 | 119.0° | 119.7° |
| N1 | C21 | C20 | 113.5° | 109.5° |
| C21 | N1 | C17 | 108.1° | 111.2° |
| N1 | C21 | H17 | 108.4° | 109.5° |
| N1 | C21 | H18 | 108.5° | 109.5° |
| C21 | C20 | C19 | 111.2° | 109.3° |
| C21 | C20 | H15 | 109.0° | 109.5° |
| C21 | C20 | H16 | 109.0° | 109.5° |
| C20 | C21 | H17 | 108.5° | 109.4° |
| C20 | C21 | H18 | 108.5° | 109.5° |
| C3 | C2 | O4 | 118.5° | 120.0° |
| C2 | C3 | H5 | 119.0° | 119.7° |
| C2 | O4 | H19 | 109.5° | 114.0° |
| N1 | C17 | C18 | 110.2° | 109.5° |
| N1 | C17 | H9 | 109.3° | 109.5° |
| N1 | C17 | H10 | 109.3° | 109.5° |
| C20 | C19 | C18 | 109.4° | 109.1° |
| C20 | C19 | H13 | 109.5° | 109.6° |
| C20 | C19 | H14 | 109.5° | 109.6° |
| C19 | C20 | H15 | 109.1° | 109.5° |
| C19 | C20 | H16 | 109.0° | 109.6° |
| C17 | C18 | C19 | 110.9° | 109.3° |
| C18 | C17 | H9 | 109.3° | 109.5° |
| C18 | C17 | H10 | 109.3° | 109.4° |
| C17 | C18 | H11 | 109.1° | 109.5° |
| C17 | C18 | H12 | 109.1° | 109.6° |
| C19 | C18 | H11 | 109.1° | 109.5° |
| C19 | C18 | H12 | 109.1° | 109.5° |
| C18 | C19 | H13 | 109.5° | 109.5° |
| C18 | C19 | H14 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.4° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C13 | C12 | C14 | 179.4° | 180.0° |
| O5 | C13 | C12 | C10 | 179.7° | 179.7° |
| O5 | C13 | C14 | C15 | 179.6° | 180.0° |
| O5 | C13 | C14 | H2 | 0.4° | 0.0° |
| O5 | C13 | C12 | H3 | 0.3° | 0.2° |
| C13 | C12 | C10 | H3 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C10 | O2 | 179.7° | 179.5° |
| C13 | C12 | C10 | C9 | 0.0° | 0.5° |
| C12 | C13 | C14 | H2 | 179.8° | 180.0° |
| C12 | C13 | O5 | H20 | 180.0° | 90.0° |
| C14 | C13 | C12 | C10 | 0.2° | 0.3° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | C9 | 0.1° | 0.0° |
| C13 | C14 | C15 | H1 | 179.9° | 179.7° |
| C14 | C13 | C12 | H3 | 179.7° | 179.8° |
| C14 | C13 | O5 | H20 | 0.6° | 90.0° |
| C12 | C10 | O2 | C9 | 179.7° | 180.0° |
| C12 | C10 | O2 | C11 | 179.9° | 180.0° |
| C12 | C10 | C9 | C15 | 0.3° | 0.6° |
| C12 | C10 | C9 | C8 | 179.8° | 179.5° |
| C14 | C15 | C9 | C10 | 0.3° | 0.3° |
| C14 | C15 | C9 | H1 | 180.0° | 179.7° |
| C14 | C15 | C9 | C8 | 179.7° | 179.8° |
| O2 | C10 | C9 | C15 | 180.0° | 179.4° |
| O2 | C10 | C9 | C8 | 0.0° | 0.5° |
| C10 | O2 | C11 | O3 | 179.8° | 179.5° |
| C10 | O2 | C11 | C7 | 0.4° | 0.9° |
| O2 | C10 | C12 | H3 | 0.3° | 0.0° |
| C9 | C10 | O2 | C11 | 0.4° | 0.0° |
| C10 | C9 | C15 | C8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | O1 | 179.6° | 179.9° |
| C10 | C9 | C15 | H1 | 179.7° | 180.0° |
| C9 | C10 | C12 | H3 | 180.0° | 180.0° |
| O2 | C11 | O3 | C7 | 179.7° | 178.5° |
| O2 | C11 | C7 | C8 | 0.2° | 1.4° |
| O2 | C11 | C7 | C6 | 179.4° | 178.6° |
| C15 | C9 | C8 | C7 | 179.8° | 179.9° |
| C15 | C9 | C8 | O1 | 0.4° | 0.0° |
| C9 | C15 | C14 | H2 | 179.9° | 180.0° |
| C9 | C8 | C7 | C11 | 0.1° | 0.9° |
| C9 | C8 | C7 | O1 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 179.8° | 179.1° |
| C9 | C8 | O1 | C5 | 179.7° | 180.0° |
| C8 | C9 | C15 | H1 | 0.2° | 0.1° |
| O3 | C11 | C7 | C8 | 179.9° | 179.9° |
| O3 | C11 | C7 | C6 | 0.3° | 0.1° |
| C11 | C7 | C8 | C6 | 179.7° | 180.0° |
| C11 | C7 | C8 | O1 | 179.7° | 179.0° |
| C11 | C7 | C6 | C5 | 179.5° | 178.5° |
| C11 | C7 | C6 | C1 | 0.5° | 0.1° |
| C7 | C8 | O1 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | C5 | 0.2° | 1.5° |
| C8 | C7 | C6 | C1 | 179.2° | 179.9° |
| O1 | C8 | C7 | C6 | 0.0° | 1.0° |
| C8 | O1 | C5 | C6 | 0.3° | 1.0° |
| C8 | O1 | C5 | C4 | 179.8° | 179.2° |
| C7 | C6 | C5 | O1 | 0.3° | 1.5° |
| C7 | C6 | C5 | C1 | 179.2° | 178.8° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C1 | C16 | 1.7° | 1.6° |
| C7 | C6 | C1 | C2 | 179.9° | 179.3° |
| O1 | C5 | C6 | C4 | 179.5° | 178.5° |
| O1 | C5 | C6 | C1 | 179.5° | 179.7° |
| O1 | C5 | C4 | C3 | 179.7° | 178.1° |
| O1 | C5 | C4 | H4 | 0.3° | 1.9° |
| C5 | C6 | C1 | C16 | 179.4° | 180.0° |
| C5 | C6 | C1 | C2 | 1.2° | 2.3° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 1.2° |
| C6 | C1 | C16 | C2 | 178.2° | 177.6° |
| C6 | C1 | C16 | N1 | 82.1° | 79.5° |
| C6 | C1 | C2 | C3 | 1.2° | 2.4° |
| C6 | C1 | C2 | O4 | 179.8° | 177.6° |
| C6 | C1 | C16 | H6 | 38.9° | 160.5° |
| C6 | C1 | C16 | H7 | 156.8° | 40.5° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.1° |
| C5 | C4 | C3 | H5 | 179.0° | 180.0° |
| C1 | C16 | N1 | H6 | 121.1° | 120.0° |
| C1 | C16 | N1 | H7 | 121.1° | 119.9° |
| C1 | C16 | N1 | C21 | 171.8° | 65.0° |
| C16 | C1 | C2 | C3 | 179.5° | 180.0° |
| C16 | C1 | C2 | O4 | 1.9° | 0.0° |
| C1 | C16 | N1 | C17 | 70.9° | 170.8° |
| C1 | C16 | H6 | H7 | 116.6° | 120.0° |
| N1 | C16 | C1 | C2 | 99.7° | 98.2° |
| C16 | N1 | C21 | C17 | 118.3° | 124.0° |
| C16 | N1 | C21 | C20 | 177.8° | 174.2° |
| C16 | N1 | C17 | C18 | 179.0° | 174.2° |
| N1 | C16 | H6 | H7 | 116.6° | 120.0° |
| C16 | N1 | C17 | H9 | 58.9° | 65.8° |
| C16 | N1 | C17 | H10 | 60.9° | 54.2° |
| C16 | N1 | C21 | H17 | 61.6° | 54.2° |
| C16 | N1 | C21 | H18 | 57.2° | 65.7° |
| C1 | C2 | C3 | C4 | 1.2° | 1.3° |
| C1 | C2 | C3 | O4 | 178.6° | 180.0° |
| C1 | C2 | C3 | H5 | 178.8° | 178.8° |
| C2 | C1 | C16 | H6 | 139.2° | 21.9° |
| C2 | C1 | C16 | H7 | 21.4° | 141.9° |
| C1 | C2 | O4 | H19 | 180.0° | 90.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | O4 | 179.8° | 178.7° |
| N1 | C21 | C20 | H17 | 120.6° | 120.0° |
| N1 | C21 | C20 | H18 | 120.6° | 120.1° |
| N1 | C21 | C20 | C19 | 54.4° | 59.2° |
| C21 | N1 | C17 | C18 | 62.1° | 61.8° |
| C21 | N1 | C16 | H6 | 50.7° | 55.0° |
| C21 | N1 | C16 | H7 | 67.1° | 175.0° |
| C21 | N1 | C17 | H9 | 58.1° | 58.3° |
| C21 | N1 | C17 | H10 | 177.9° | 178.2° |
| N1 | C21 | C20 | H15 | 65.9° | 179.2° |
| N1 | C21 | C20 | H16 | 174.6° | 60.8° |
| N1 | C21 | H17 | H18 | 118.1° | 120.0° |
| C20 | C21 | N1 | C17 | 59.5° | 61.8° |
| C21 | C20 | C19 | H15 | 120.3° | 119.9° |
| C21 | C20 | C19 | H16 | 120.3° | 120.0° |
| C21 | C20 | C19 | C18 | 50.2° | 57.7° |
| C21 | C20 | C19 | H13 | 170.2° | 62.2° |
| C21 | C20 | C19 | H14 | 69.8° | 177.6° |
| C21 | C20 | H15 | H16 | 119.2° | 120.1° |
| C20 | C21 | H17 | H18 | 118.2° | 119.9° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| C3 | C2 | O4 | H19 | 1.4° | 90.0° |
| O4 | C2 | C3 | H5 | 0.2° | 1.2° |
| N1 | C17 | C18 | H9 | 120.1° | 120.0° |
| N1 | C17 | C18 | H10 | 120.1° | 120.0° |
| N1 | C17 | C18 | C19 | 61.7° | 59.2° |
| C17 | N1 | C16 | H6 | 168.0° | 69.2° |
| C17 | N1 | C16 | H7 | 50.2° | 50.9° |
| N1 | C17 | H9 | H10 | 119.7° | 120.0° |
| N1 | C17 | C18 | H11 | 178.1° | 179.1° |
| N1 | C17 | C18 | H12 | 58.5° | 60.8° |
| C17 | N1 | C21 | H17 | 179.9° | 178.2° |
| C17 | N1 | C21 | H18 | 61.1° | 58.3° |
| C20 | C19 | C18 | C17 | 54.3° | 57.7° |
| C20 | C19 | C18 | H13 | 120.0° | 119.9° |
| C20 | C19 | C18 | H14 | 120.0° | 120.0° |
| C20 | C19 | C18 | H11 | 174.5° | 177.6° |
| C20 | C19 | C18 | H12 | 65.9° | 62.3° |
| C20 | C19 | H13 | H14 | 120.0° | 120.3° |
| C19 | C20 | H15 | H16 | 119.2° | 120.1° |
| C19 | C20 | C21 | H17 | 175.0° | 179.2° |
| C19 | C20 | C21 | H18 | 66.2° | 60.8° |
| C17 | C18 | C19 | H11 | 120.2° | 119.9° |
| C17 | C18 | C19 | H12 | 120.2° | 120.0° |
| C18 | C17 | H9 | H10 | 119.7° | 120.0° |
| C17 | C18 | H11 | H12 | 119.4° | 120.1° |
| C17 | C18 | C19 | H13 | 174.4° | 62.2° |
| C17 | C18 | C19 | H14 | 65.7° | 177.7° |
| C19 | C18 | C17 | H9 | 58.4° | 60.8° |
| C19 | C18 | C17 | H10 | 178.2° | 179.2° |
| C19 | C18 | H11 | H12 | 119.4° | 120.1° |
| C18 | C19 | H13 | H14 | 120.0° | 120.1° |
| C18 | C19 | C20 | H15 | 70.1° | 177.6° |
| C18 | C19 | C20 | H16 | 170.4° | 62.3° |
| H1 | C15 | C14 | H2 | 0.0° | 0.3° |
| H4 | C4 | C3 | H5 | 0.9° | 0.1° |
| H9 | C17 | C18 | H11 | 61.8° | 59.1° |
| H9 | C17 | C18 | H12 | 178.6° | 179.2° |
| H10 | C17 | C18 | H11 | 58.0° | 60.9° |
| H10 | C17 | C18 | H12 | 61.6° | 59.2° |
| H11 | C18 | C19 | H13 | 65.5° | 57.6° |
| H11 | C18 | C19 | H14 | 54.5° | 62.5° |
| H12 | C18 | C19 | H13 | 54.1° | 177.8° |
| H12 | C18 | C19 | H14 | 174.1° | 57.6° |
| H13 | C19 | C20 | H15 | 50.0° | 57.7° |
| H13 | C19 | C20 | H16 | 69.5° | 177.8° |
| H14 | C19 | C20 | H15 | 169.9° | 62.5° |
| H14 | C19 | C20 | H16 | 50.4° | 57.6° |
| H15 | C20 | C21 | H17 | 54.7° | 60.8° |
| H15 | C20 | C21 | H18 | 173.5° | 59.1° |
| H16 | C20 | C21 | H17 | 64.8° | 59.2° |
| H16 | C20 | C21 | H18 | 54.0° | 179.1° |
