A1IKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C11 | sing | 1.36Å | 1.40Å | |
| O2 | C10 | sing | 1.36Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | O3 | sing | 1.36Å | 1.43Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C15 | sing | 1.43Å | 1.36Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| F2 | C15 | sing | 1.40Å | 1.32Å | |
| C18 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | F3 | sing | 1.40Å | 1.34Å | |
| C15 | F1 | sing | 1.40Å | 1.33Å | |
| C19 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C6 | C2 | sing | 1.50Å | 1.42Å | |
| C6 | C5 | sing | 1.50Å | 1.42Å | |
| C2 | N1 | doub | 1.28Å | 1.36Å | |
| O1 | C5 | doub | 1.21Å | 1.26Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| C4 | C3 | doub | 1.35Å | 1.42Å | |
| C4 | C20 | sing | 1.51Å | 1.51Å | |
| C3 | C22 | sing | 1.51Å | 1.50Å | |
| C20 | O4 | sing | 1.43Å | 1.43Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | O4 | sing | 1.43Å | 1.43Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C11 | 120.0° | 120.0° |
| C17 | C16 | C14 | 120.2° | 120.0° |
| C17 | C16 | H3 | 119.9° | 120.0° |
| C16 | C17 | H10 | 120.0° | 120.0° |
| C17 | C11 | O2 | 119.8° | 120.0° |
| C17 | C11 | C12 | 120.3° | 120.0° |
| C11 | C17 | H10 | 120.0° | 120.0° |
| C16 | C14 | O3 | 120.9° | 120.0° |
| C16 | C14 | C13 | 119.2° | 120.0° |
| C14 | C16 | H3 | 119.9° | 120.0° |
| C11 | O2 | C10 | 120.6° | 118.0° |
| O2 | C11 | C12 | 119.9° | 120.0° |
| O2 | C10 | C18 | 117.6° | 120.0° |
| O2 | C10 | C9 | 123.4° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | H2 | 120.1° | 120.0° |
| O3 | C14 | C13 | 119.9° | 120.0° |
| C14 | O3 | C15 | 117.8° | 117.0° |
| C14 | C13 | C12 | 120.6° | 120.0° |
| C14 | C13 | H9 | 119.7° | 120.0° |
| O3 | C15 | F2 | 110.6° | 109.5° |
| O3 | C15 | F3 | 112.2° | 109.5° |
| O3 | C15 | F1 | 114.0° | 109.5° |
| C13 | C12 | H2 | 120.2° | 120.0° |
| C12 | C13 | H9 | 119.8° | 120.0° |
| F2 | C15 | F3 | 107.9° | 109.5° |
| F2 | C15 | F1 | 105.8° | 109.5° |
| C10 | C18 | C19 | 120.1° | 120.0° |
| C18 | C10 | C9 | 119.0° | 119.9° |
| C10 | C18 | H11 | 120.0° | 120.0° |
| C18 | C19 | C7 | 122.2° | 120.0° |
| C19 | C18 | H11 | 120.0° | 120.0° |
| C18 | C19 | H12 | 118.9° | 120.0° |
| C10 | C9 | C8 | 120.3° | 119.9° |
| C10 | C9 | H1 | 119.8° | 120.0° |
| F3 | C15 | F1 | 105.8° | 109.5° |
| C19 | C7 | C8 | 116.6° | 120.1° |
| C19 | C7 | C6 | 120.7° | 120.0° |
| C7 | C19 | H12 | 118.9° | 120.0° |
| C9 | C8 | C7 | 121.7° | 120.1° |
| C8 | C9 | H1 | 119.8° | 120.0° |
| C9 | C8 | H8 | 119.1° | 119.9° |
| C8 | C7 | C6 | 122.7° | 119.9° |
| C7 | C8 | H8 | 119.2° | 120.0° |
| C7 | C6 | C2 | 123.2° | 109.3° |
| C7 | C6 | C5 | 118.0° | 109.3° |
| C7 | C6 | H7 | 91.1° | 109.3° |
| C1 | C2 | C6 | 123.7° | 118.4° |
| C1 | C2 | N1 | 116.2° | 118.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C6 | C5 | 118.7° | 110.6° |
| C6 | C2 | N1 | 120.1° | 123.2° |
| C2 | C6 | H7 | 91.2° | 109.2° |
| C6 | C5 | O1 | 121.1° | 119.4° |
| C6 | C5 | C4 | 120.2° | 121.2° |
| C5 | C6 | H7 | 91.2° | 109.2° |
| C2 | N1 | C3 | 121.6° | 124.3° |
| O1 | C5 | C4 | 118.6° | 119.4° |
| C5 | C4 | C3 | 119.0° | 120.0° |
| C5 | C4 | C20 | 120.4° | 118.1° |
| N1 | C3 | C4 | 120.3° | 120.8° |
| N1 | C3 | C22 | 117.6° | 117.9° |
| C3 | C4 | C20 | 120.6° | 121.9° |
| C4 | C3 | C22 | 122.1° | 121.3° |
| C4 | C20 | O4 | 111.3° | 110.5° |
| C4 | C20 | H13 | 109.0° | 109.3° |
| C4 | C20 | H14 | 109.0° | 109.3° |
| C3 | C22 | C21 | 107.0° | 110.0° |
| C3 | C22 | H17 | 110.1° | 109.4° |
| C3 | C22 | H18 | 110.1° | 109.4° |
| C20 | O4 | C21 | 111.5° | 112.9° |
| O4 | C20 | H13 | 109.0° | 109.3° |
| O4 | C20 | H14 | 109.1° | 109.3° |
| C22 | C21 | O4 | 111.2° | 108.2° |
| C22 | C21 | H15 | 109.0° | 109.7° |
| C22 | C21 | H16 | 109.0° | 109.7° |
| C21 | C22 | H17 | 110.1° | 109.4° |
| C21 | C22 | H18 | 110.1° | 109.4° |
| O4 | C21 | H15 | 109.1° | 109.7° |
| O4 | C21 | H16 | 109.1° | 109.7° |
| H4 | C1 | H5 | 109.4° | 109.4° |
| H4 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.3° |
| H15 | C21 | H16 | 109.4° | 109.7° |
| H17 | C22 | H18 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C11 | H10 | 180.0° | 179.6° |
| C17 | C16 | C14 | H3 | 180.0° | 179.9° |
| C16 | C17 | C11 | O2 | 178.5° | 179.9° |
| C16 | C17 | C11 | C12 | 2.1° | 0.4° |
| C17 | C16 | C14 | O3 | 179.1° | 180.0° |
| C17 | C16 | C14 | C13 | 1.7° | 0.2° |
| C11 | C17 | C16 | C14 | 0.3° | 0.4° |
| C17 | C11 | O2 | C12 | 179.4° | 179.7° |
| C17 | C11 | O2 | C10 | 69.4° | 173.6° |
| C17 | C11 | C12 | C13 | 1.8° | 0.2° |
| C17 | C11 | C12 | H2 | 178.1° | 179.7° |
| C11 | C17 | C16 | H3 | 179.7° | 179.5° |
| C16 | C14 | O3 | C13 | 179.1° | 179.8° |
| C16 | C14 | O3 | C15 | 62.8° | 180.0° |
| C16 | C14 | C13 | C12 | 2.0° | 0.0° |
| C16 | C14 | C13 | H9 | 178.0° | 179.9° |
| C14 | C16 | C17 | H10 | 179.7° | 180.0° |
| O2 | C11 | C12 | C13 | 178.8° | 179.9° |
| C11 | O2 | C10 | C18 | 158.8° | 68.0° |
| C11 | O2 | C10 | C9 | 20.7° | 112.6° |
| O2 | C11 | C12 | H2 | 1.2° | 0.0° |
| O2 | C11 | C17 | H10 | 1.4° | 0.3° |
| C10 | O2 | C11 | C12 | 111.2° | 6.1° |
| O2 | C10 | C18 | C9 | 179.5° | 179.4° |
| O2 | C10 | C18 | C19 | 179.0° | 179.7° |
| O2 | C10 | C9 | C8 | 178.9° | 180.0° |
| O2 | C10 | C9 | H1 | 1.1° | 0.0° |
| O2 | C10 | C18 | H11 | 1.0° | 0.6° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 179.8° | 180.0° |
| C12 | C11 | C17 | H10 | 177.9° | 180.0° |
| O3 | C14 | C13 | C12 | 178.8° | 179.8° |
| C14 | O3 | C15 | F2 | 77.3° | 60.0° |
| C14 | O3 | C15 | F3 | 162.1° | 60.0° |
| C14 | O3 | C15 | F1 | 41.8° | 180.0° |
| O3 | C14 | C16 | H3 | 0.9° | 0.1° |
| O3 | C14 | C13 | H9 | 1.2° | 0.3° |
| C13 | C14 | O3 | C15 | 118.1° | 0.2° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | H2 | 179.8° | 180.0° |
| C13 | C14 | C16 | H3 | 178.3° | 179.7° |
| O3 | C15 | F2 | F3 | 123.1° | 120.0° |
| O3 | C15 | F2 | F1 | 123.9° | 120.0° |
| O3 | C15 | F3 | F1 | 124.9° | 120.0° |
| F2 | C15 | F3 | F1 | 113.0° | 120.0° |
| C10 | C18 | C19 | H11 | 180.0° | 179.1° |
| C10 | C18 | C19 | C7 | 1.5° | 0.6° |
| C18 | C10 | C9 | C8 | 0.6° | 0.6° |
| C18 | C10 | C9 | H1 | 179.4° | 179.5° |
| C10 | C18 | C19 | H12 | 178.5° | 179.4° |
| C19 | C18 | C10 | C9 | 0.6° | 0.9° |
| C18 | C19 | C7 | H12 | 180.0° | 180.0° |
| C18 | C19 | C7 | C8 | 2.4° | 0.0° |
| C18 | C19 | C7 | C6 | 179.4° | 179.7° |
| C10 | C9 | C8 | H1 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.6° | 0.1° |
| C10 | C9 | C8 | H8 | 178.5° | 179.9° |
| C9 | C10 | C18 | H11 | 179.4° | 180.0° |
| C19 | C7 | C8 | C9 | 2.4° | 0.2° |
| C19 | C7 | C8 | C6 | 178.1° | 179.7° |
| C19 | C7 | C6 | C2 | 106.1° | 59.7° |
| C19 | C7 | C6 | C5 | 69.8° | 61.4° |
| C19 | C7 | C6 | H7 | 161.8° | 179.2° |
| C19 | C7 | C8 | H8 | 177.6° | 179.8° |
| C7 | C19 | C18 | H11 | 178.5° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.5° | 180.0° |
| C8 | C7 | C6 | C2 | 72.0° | 120.0° |
| C8 | C7 | C6 | C5 | 112.1° | 118.9° |
| C7 | C8 | C9 | H1 | 178.4° | 180.0° |
| C8 | C7 | C6 | H7 | 20.2° | 0.6° |
| C8 | C7 | C19 | H12 | 177.6° | 180.0° |
| C7 | C6 | C2 | C1 | 2.7° | 60.2° |
| C7 | C6 | C2 | C5 | 175.9° | 120.3° |
| C7 | C6 | C2 | H7 | 92.1° | 119.5° |
| C7 | C6 | C5 | H7 | 91.9° | 119.5° |
| C7 | C6 | C2 | N1 | 178.1° | 120.1° |
| C7 | C6 | C5 | O1 | 5.0° | 59.4° |
| C7 | C6 | C5 | C4 | 178.3° | 119.7° |
| C6 | C7 | C8 | H8 | 0.5° | 0.0° |
| C6 | C7 | C19 | H12 | 0.6° | 0.3° |
| C1 | C2 | C6 | N1 | 179.3° | 179.7° |
| C1 | C2 | C6 | C5 | 178.5° | 179.5° |
| C1 | C2 | N1 | C3 | 179.3° | 180.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.1° |
| C2 | C1 | H4 | H6 | 120.1° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C1 | C2 | C6 | H7 | 89.5° | 59.3° |
| C2 | C6 | C5 | H7 | 92.0° | 120.2° |
| C2 | C6 | C5 | O1 | 178.9° | 179.7° |
| C2 | C6 | C5 | C4 | 2.3° | 0.6° |
| C6 | C2 | N1 | C3 | 1.4° | 0.3° |
| C6 | C2 | C1 | H4 | 179.3° | 179.7° |
| C6 | C2 | C1 | H5 | 60.7° | 60.3° |
| C6 | C2 | C1 | H6 | 59.3° | 59.8° |
| C5 | C6 | C2 | N1 | 2.2° | 0.3° |
| C6 | C5 | O1 | C4 | 176.7° | 179.1° |
| C6 | C5 | C4 | C3 | 1.5° | 0.5° |
| C6 | C5 | C4 | C20 | 178.9° | 179.9° |
| C2 | N1 | C3 | C4 | 0.6° | 0.4° |
| C2 | N1 | C3 | C22 | 179.6° | 179.6° |
| N1 | C2 | C1 | H4 | 0.0° | 0.0° |
| N1 | C2 | C1 | H5 | 120.0° | 120.0° |
| N1 | C2 | C1 | H6 | 120.0° | 120.0° |
| N1 | C2 | C6 | H7 | 89.8° | 120.4° |
| O1 | C5 | C4 | C3 | 178.2° | 179.6° |
| O1 | C5 | C4 | C20 | 2.1° | 1.0° |
| O1 | C5 | C6 | H7 | 86.9° | 60.1° |
| C5 | C4 | C3 | N1 | 0.6° | 0.1° |
| C5 | C4 | C3 | C20 | 179.7° | 179.4° |
| C5 | C4 | C3 | C22 | 179.6° | 180.0° |
| C5 | C4 | C20 | O4 | 166.2° | 164.6° |
| C4 | C5 | C6 | H7 | 89.8° | 120.8° |
| C5 | C4 | C20 | H13 | 45.9° | 75.1° |
| C5 | C4 | C20 | H14 | 73.5° | 44.4° |
| N1 | C3 | C4 | C22 | 179.0° | 179.9° |
| N1 | C3 | C4 | C20 | 179.7° | 179.4° |
| N1 | C3 | C22 | C21 | 162.0° | 162.7° |
| N1 | C3 | C22 | H17 | 42.4° | 77.1° |
| N1 | C3 | C22 | H18 | 78.4° | 42.5° |
| C3 | C4 | C20 | O4 | 14.2° | 15.9° |
| C4 | C3 | C22 | C21 | 18.9° | 17.2° |
| C3 | C4 | C20 | H13 | 134.4° | 104.3° |
| C3 | C4 | C20 | H14 | 106.1° | 136.2° |
| C4 | C3 | C22 | H17 | 138.6° | 102.9° |
| C4 | C3 | C22 | H18 | 100.7° | 137.4° |
| C20 | C4 | C3 | C22 | 0.7° | 0.5° |
| C4 | C20 | O4 | H13 | 120.2° | 120.3° |
| C4 | C20 | O4 | H14 | 120.3° | 120.3° |
| C4 | C20 | O4 | C21 | 48.6° | 51.4° |
| C4 | C20 | H13 | H14 | 119.1° | 119.5° |
| C3 | C22 | C21 | H17 | 119.6° | 120.2° |
| C3 | C22 | C21 | H18 | 119.6° | 120.2° |
| C3 | C22 | C21 | O4 | 52.9° | 49.2° |
| C3 | C22 | C21 | H15 | 67.3° | 70.5° |
| C3 | C22 | C21 | H16 | 173.2° | 168.9° |
| C3 | C22 | H17 | H18 | 121.1° | 119.8° |
| C20 | O4 | C21 | C22 | 72.0° | 70.0° |
| O4 | C20 | H13 | H14 | 119.2° | 119.5° |
| C20 | O4 | C21 | H15 | 48.3° | 49.6° |
| C20 | O4 | C21 | H16 | 167.7° | 170.3° |
| C22 | C21 | O4 | H15 | 120.2° | 119.6° |
| C22 | C21 | O4 | H16 | 120.3° | 119.7° |
| C22 | C21 | H15 | H16 | 119.2° | 120.6° |
| C21 | C22 | H17 | H18 | 121.1° | 119.7° |
| C21 | O4 | C20 | H13 | 168.8° | 68.9° |
| C21 | O4 | C20 | H14 | 71.7° | 171.6° |
| O4 | C21 | H15 | H16 | 119.2° | 120.7° |
| O4 | C21 | C22 | H17 | 172.5° | 71.0° |
| O4 | C21 | C22 | H18 | 66.7° | 169.4° |
| H1 | C9 | C8 | H8 | 1.6° | 0.0° |
| H2 | C12 | C13 | H9 | 0.2° | 0.0° |
| H3 | C16 | C17 | H10 | 0.3° | 0.1° |
| H4 | C1 | H5 | H6 | 119.9° | 119.9° |
| H11 | C18 | C19 | H12 | 1.5° | 0.3° |
| H15 | C21 | C22 | H17 | 52.3° | 169.4° |
| H15 | C21 | C22 | H18 | 173.0° | 49.7° |
| H16 | C21 | C22 | H17 | 67.2° | 48.8° |
| H16 | C21 | C22 | H18 | 53.6° | 70.9° |
