A1D52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.42Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.47Å | 1.46Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C16 | sing | 1.43Å | 1.43Å | |
| C6 | C17 | sing | 1.52Å | 1.51Å | |
| C17 | C18 | sing | 1.52Å | 1.51Å | |
| C18 | C19 | sing | 1.54Å | 1.55Å | |
| C19 | C20 | sing | 1.55Å | 1.54Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| C21 | N1 | sing | 1.48Å | 1.48Å | |
| N1 | C22 | sing | 1.46Å | 1.45Å | |
| C2 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | N1 | sing | 1.49Å | 1.47Å | |
| C4 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C22 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.3° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.6° |
| O1 | C2 | C3 | 126.1° | 119.7° |
| O1 | C2 | C15 | 114.7° | 119.7° |
| C2 | C3 | C4 | 123.1° | 119.8° |
| C3 | C2 | C15 | 119.1° | 120.6° |
| C2 | C3 | H4 | 118.4° | 120.1° |
| C3 | C4 | C5 | 121.3° | 120.1° |
| C3 | C4 | C13 | 118.0° | 119.4° |
| C4 | C3 | H4 | 118.4° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.9° |
| C5 | C4 | C13 | 120.7° | 120.6° |
| C4 | C5 | C22 | 119.0° | 116.9° |
| C5 | C6 | C7 | 120.1° | 121.0° |
| C5 | C6 | C17 | 121.7° | 122.0° |
| C6 | C5 | C22 | 120.5° | 122.1° |
| C6 | C7 | C8 | 121.2° | 120.2° |
| C7 | C6 | C17 | 118.1° | 116.9° |
| C6 | C7 | C12 | 120.0° | 120.5° |
| C7 | C8 | C9 | 121.2° | 119.9° |
| C8 | C7 | C12 | 118.8° | 119.4° |
| C7 | C8 | H5 | 119.4° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.9° |
| C8 | C9 | H6 | 120.1° | 119.5° |
| C9 | C8 | H5 | 119.4° | 120.1° |
| C9 | C10 | O2 | 120.5° | 119.8° |
| C9 | C10 | C11 | 120.3° | 120.4° |
| C10 | C9 | H6 | 120.1° | 119.6° |
| O2 | C10 | C11 | 119.2° | 119.8° |
| C10 | O2 | H7 | 109.5° | 114.0° |
| C10 | C11 | C12 | 120.7° | 119.5° |
| C10 | C11 | H8 | 119.7° | 120.3° |
| C11 | C12 | C13 | 120.8° | 121.6° |
| C11 | C12 | C7 | 119.1° | 119.9° |
| C12 | C11 | H8 | 119.6° | 120.2° |
| C12 | C13 | C14 | 122.5° | 121.4° |
| C12 | C13 | C4 | 118.7° | 118.5° |
| C13 | C12 | C7 | 120.0° | 118.5° |
| C13 | C14 | C15 | 121.9° | 119.7° |
| C14 | C13 | C4 | 118.8° | 120.1° |
| C13 | C14 | H9 | 119.1° | 120.2° |
| C14 | C15 | O3 | 126.7° | 119.8° |
| C14 | C15 | C2 | 119.1° | 120.4° |
| C15 | C14 | H9 | 119.0° | 120.1° |
| C15 | O3 | C16 | 117.8° | 117.0° |
| O3 | C15 | C2 | 114.2° | 119.8° |
| O3 | C16 | H11 | 109.5° | 109.4° |
| O3 | C16 | H12 | 109.5° | 109.5° |
| O3 | C16 | H10 | 109.5° | 109.4° |
| C6 | C17 | C18 | 111.4° | 108.7° |
| C6 | C17 | H13 | 109.0° | 109.6° |
| C6 | C17 | H14 | 109.0° | 109.7° |
| C17 | C18 | C19 | 114.4° | 112.5° |
| C17 | C18 | N1 | 110.1° | 106.7° |
| C17 | C18 | H15 | 110.7° | 111.4° |
| C18 | C17 | H13 | 109.0° | 109.6° |
| C18 | C17 | H14 | 109.0° | 109.6° |
| C18 | C19 | C20 | 103.7° | 104.5° |
| C19 | C18 | N1 | 99.7° | 104.0° |
| C19 | C18 | H15 | 110.2° | 110.9° |
| C18 | C19 | H17 | 110.9° | 110.5° |
| C18 | C19 | H16 | 110.9° | 110.4° |
| C19 | C20 | C21 | 104.9° | 105.0° |
| C19 | C20 | H18 | 110.6° | 110.3° |
| C19 | C20 | H19 | 110.6° | 110.4° |
| C20 | C19 | H17 | 110.9° | 110.4° |
| C20 | C19 | H16 | 110.9° | 110.4° |
| C20 | C21 | N1 | 102.8° | 103.9° |
| C21 | C20 | H18 | 110.6° | 110.3° |
| C21 | C20 | H19 | 110.6° | 110.4° |
| C20 | C21 | H20 | 111.1° | 110.6° |
| C20 | C21 | H21 | 111.1° | 110.5° |
| C21 | N1 | C22 | 113.4° | 114.6° |
| C21 | N1 | C18 | 102.9° | 103.8° |
| N1 | C21 | H20 | 111.1° | 110.5° |
| N1 | C21 | H21 | 111.1° | 110.5° |
| C22 | N1 | C18 | 111.4° | 108.3° |
| N1 | C22 | C5 | 112.6° | 109.3° |
| N1 | C22 | H22 | 108.7° | 109.5° |
| N1 | C22 | H23 | 108.7° | 109.6° |
| N1 | C18 | H15 | 111.3° | 111.1° |
| C5 | C22 | H22 | 108.7° | 109.5° |
| C5 | C22 | H23 | 108.7° | 109.5° |
| H18 | C20 | H19 | 109.5° | 110.4° |
| H11 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H10 | 109.5° | 109.4° |
| H12 | C16 | H10 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.6° |
| H17 | C19 | H16 | 109.5° | 110.5° |
| H20 | C21 | H21 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 7.3° | 0.1° |
| C1 | O1 | C2 | C15 | 170.9° | 180.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.1° |
| O1 | C2 | C3 | C15 | 178.2° | 179.8° |
| O1 | C2 | C3 | C4 | 179.5° | 180.0° |
| O1 | C2 | C15 | C14 | 178.5° | 179.9° |
| O1 | C2 | C15 | O3 | 1.9° | 0.1° |
| C2 | O1 | C1 | H2 | 180.0° | 60.1° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 59.9° |
| O1 | C2 | C3 | H4 | 0.5° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | C2 | C15 | C14 | 0.1° | 0.0° |
| C3 | C2 | C15 | O3 | 179.7° | 179.9° |
| C2 | C3 | C4 | C13 | 1.8° | 0.2° |
| C3 | C4 | C5 | C13 | 179.0° | 179.8° |
| C3 | C4 | C5 | C6 | 179.5° | 179.8° |
| C3 | C4 | C13 | C12 | 178.8° | 179.9° |
| C3 | C4 | C13 | C14 | 1.1° | 0.1° |
| C4 | C3 | C2 | C15 | 1.3° | 0.1° |
| C3 | C4 | C5 | C22 | 2.1° | 0.3° |
| C4 | C5 | C6 | C22 | 178.5° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C5 | C4 | C13 | C12 | 0.2° | 0.1° |
| C5 | C4 | C13 | C14 | 179.9° | 179.9° |
| C4 | C5 | C6 | C17 | 178.8° | 179.5° |
| C4 | C5 | C22 | N1 | 162.1° | 161.7° |
| C4 | C5 | C22 | H22 | 41.6° | 78.4° |
| C4 | C5 | C22 | H23 | 77.5° | 41.6° |
| C5 | C4 | C3 | H4 | 0.9° | 0.2° |
| C5 | C6 | C7 | C17 | 179.1° | 179.8° |
| C5 | C6 | C7 | C8 | 179.7° | 179.9° |
| C5 | C6 | C17 | C18 | 15.3° | 17.4° |
| C6 | C5 | C22 | N1 | 16.4° | 18.2° |
| C6 | C5 | C4 | C13 | 0.5° | 0.0° |
| C5 | C6 | C7 | C12 | 0.5° | 0.4° |
| C6 | C5 | C22 | H22 | 136.8° | 101.7° |
| C6 | C5 | C22 | H23 | 104.1° | 138.3° |
| C5 | C6 | C17 | H13 | 104.9° | 137.2° |
| C5 | C6 | C17 | H14 | 135.6° | 102.5° |
| C6 | C7 | C8 | C12 | 179.3° | 179.7° |
| C6 | C7 | C8 | C9 | 179.4° | 179.7° |
| C6 | C7 | C12 | C11 | 179.6° | 179.7° |
| C6 | C7 | C12 | C13 | 1.1° | 0.3° |
| C7 | C6 | C17 | C18 | 165.6° | 162.4° |
| C7 | C6 | C5 | C22 | 178.8° | 179.6° |
| C6 | C7 | C8 | H5 | 0.6° | 0.3° |
| C7 | C6 | C17 | H13 | 74.2° | 42.6° |
| C7 | C6 | C17 | H14 | 45.3° | 77.7° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | C12 | C11 | 0.3° | 0.0° |
| C8 | C7 | C12 | C13 | 179.6° | 180.0° |
| C8 | C7 | C6 | C17 | 1.1° | 0.3° |
| C7 | C8 | C9 | H6 | 179.3° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | O2 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 1.4° | 0.1° |
| C9 | C8 | C7 | C12 | 0.1° | 0.0° |
| C9 | C10 | O2 | C11 | 178.8° | 179.9° |
| C9 | C10 | C11 | C12 | 1.2° | 0.1° |
| C10 | C9 | C8 | H5 | 179.3° | 180.0° |
| C9 | C10 | C11 | H8 | 178.8° | 179.9° |
| C9 | C10 | O2 | H7 | 180.0° | 90.1° |
| O2 | C10 | C11 | C12 | 180.0° | 180.0° |
| O2 | C10 | C9 | H6 | 0.1° | 0.1° |
| O2 | C10 | C11 | H8 | 0.0° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 178.9° | 180.0° |
| C10 | C11 | C12 | C7 | 0.4° | 0.0° |
| C11 | C10 | C9 | H6 | 178.6° | 180.0° |
| C11 | C10 | O2 | H7 | 1.2° | 90.0° |
| C11 | C12 | C13 | C7 | 179.3° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | C4 | 179.7° | 180.0° |
| C12 | C13 | C14 | C4 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 1.1° | 0.1° |
| C12 | C13 | C14 | H9 | 0.0° | 0.1° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | O3 | 179.0° | 180.0° |
| C13 | C14 | C15 | C2 | 0.6° | 0.0° |
| C14 | C13 | C12 | C7 | 179.1° | 179.9° |
| C14 | C15 | O3 | C2 | 179.6° | 180.0° |
| C14 | C15 | O3 | C16 | 3.6° | 0.1° |
| C15 | C14 | C13 | C4 | 0.1° | 0.1° |
| C15 | O3 | C16 | H11 | 180.0° | 60.1° |
| C15 | O3 | C16 | H12 | 60.0° | 60.0° |
| C15 | O3 | C16 | H10 | 60.0° | 180.0° |
| O3 | C15 | C14 | H9 | 1.0° | 0.0° |
| C16 | O3 | C15 | C2 | 175.9° | 180.0° |
| O3 | C16 | H11 | H12 | 120.0° | 120.1° |
| O3 | C16 | H11 | H10 | 120.0° | 119.9° |
| O3 | C16 | H12 | H10 | 120.0° | 120.0° |
| C6 | C17 | C18 | H13 | 120.3° | 119.8° |
| C6 | C17 | C18 | H14 | 120.3° | 119.9° |
| C6 | C17 | C18 | C19 | 158.5° | 166.4° |
| C6 | C17 | C18 | N1 | 47.2° | 53.0° |
| C17 | C6 | C5 | C22 | 0.3° | 0.6° |
| C17 | C6 | C7 | C12 | 179.6° | 179.4° |
| C6 | C17 | C18 | H15 | 76.3° | 68.4° |
| C6 | C17 | H13 | H14 | 119.1° | 120.4° |
| C17 | C18 | C19 | N1 | 117.4° | 115.0° |
| C17 | C18 | C19 | H15 | 125.5° | 125.5° |
| C17 | C18 | C19 | C20 | 153.5° | 141.7° |
| C17 | C18 | N1 | C21 | 171.5° | 161.9° |
| C17 | C18 | N1 | C22 | 66.7° | 75.9° |
| C17 | C18 | N1 | H15 | 123.2° | 121.6° |
| C18 | C17 | H13 | H14 | 119.1° | 120.4° |
| C17 | C18 | C19 | H17 | 34.4° | 99.5° |
| C17 | C18 | C19 | H16 | 87.4° | 23.0° |
| C18 | C19 | C20 | H17 | 119.1° | 118.8° |
| C18 | C19 | C20 | H16 | 119.1° | 118.7° |
| C18 | C19 | C20 | C21 | 9.1° | 1.7° |
| C19 | C18 | N1 | C21 | 50.9° | 42.9° |
| C19 | C18 | N1 | C22 | 172.8° | 165.1° |
| C19 | C18 | N1 | H15 | 116.2° | 119.3° |
| C18 | C19 | C20 | H18 | 128.4° | 120.6° |
| C18 | C19 | C20 | H19 | 110.1° | 117.2° |
| C19 | C18 | C17 | H13 | 38.2° | 73.9° |
| C19 | C18 | C17 | H14 | 81.3° | 46.5° |
| C18 | C19 | H17 | H16 | 122.7° | 122.4° |
| C19 | C20 | C21 | H18 | 119.3° | 118.8° |
| C19 | C20 | C21 | H19 | 119.3° | 118.9° |
| C19 | C20 | C21 | N1 | 21.3° | 24.1° |
| C20 | C19 | C18 | N1 | 36.1° | 26.7° |
| C19 | C20 | H18 | H19 | 122.1° | 122.3° |
| C20 | C19 | C18 | H15 | 80.9° | 92.7° |
| C20 | C19 | H17 | H16 | 122.7° | 122.5° |
| C19 | C20 | C21 | H20 | 140.3° | 142.7° |
| C19 | C20 | C21 | H21 | 97.6° | 94.5° |
| C20 | C21 | N1 | H20 | 118.9° | 118.6° |
| C20 | C21 | N1 | H21 | 118.9° | 118.6° |
| C20 | C21 | N1 | C22 | 166.3° | 159.4° |
| C20 | C21 | N1 | C18 | 45.8° | 41.5° |
| C21 | C20 | H18 | H19 | 122.1° | 122.2° |
| C21 | C20 | C19 | H17 | 109.9° | 120.5° |
| C21 | C20 | C19 | H16 | 128.2° | 117.0° |
| C20 | C21 | H20 | H21 | 123.1° | 122.8° |
| C21 | N1 | C22 | C18 | 115.5° | 115.3° |
| C21 | N1 | C22 | C5 | 165.0° | 170.7° |
| N1 | C21 | C20 | H18 | 97.9° | 94.8° |
| N1 | C21 | C20 | H19 | 140.6° | 143.0° |
| C21 | N1 | C18 | H15 | 65.3° | 76.4° |
| C21 | N1 | C22 | H22 | 74.6° | 50.8° |
| C21 | N1 | C22 | H23 | 44.5° | 69.3° |
| N1 | C21 | H20 | H21 | 123.1° | 122.7° |
| N1 | C22 | C5 | H22 | 120.5° | 119.9° |
| N1 | C22 | C5 | H23 | 120.4° | 120.0° |
| C22 | N1 | C18 | H15 | 56.5° | 45.8° |
| N1 | C22 | H22 | H23 | 118.5° | 120.1° |
| C22 | N1 | C21 | H20 | 74.7° | 82.0° |
| C22 | N1 | C21 | H21 | 47.4° | 40.8° |
| C2 | C15 | C14 | H9 | 179.4° | 179.9° |
| C15 | C2 | C3 | H4 | 178.6° | 180.0° |
| C18 | N1 | C22 | C5 | 49.5° | 55.4° |
| C18 | N1 | C22 | H22 | 169.9° | 64.5° |
| C18 | N1 | C22 | H23 | 71.0° | 175.4° |
| N1 | C18 | C17 | H13 | 73.1° | 172.8° |
| N1 | C18 | C17 | H14 | 167.5° | 66.9° |
| N1 | C18 | C19 | H17 | 83.0° | 145.5° |
| N1 | C18 | C19 | H16 | 155.2° | 92.0° |
| C18 | N1 | C21 | H20 | 164.8° | 160.1° |
| C18 | N1 | C21 | H21 | 73.1° | 77.1° |
| C13 | C4 | C5 | C22 | 178.9° | 179.9° |
| C4 | C13 | C12 | C7 | 1.0° | 0.0° |
| C4 | C13 | C14 | H9 | 179.9° | 180.0° |
| C13 | C4 | C3 | H4 | 178.1° | 180.0° |
| C5 | C22 | H22 | H23 | 118.6° | 120.1° |
| C12 | C7 | C8 | H5 | 179.9° | 180.0° |
| C7 | C12 | C11 | H8 | 179.6° | 179.9° |
| H6 | C9 | C8 | H5 | 0.7° | 0.0° |
| H18 | C20 | C19 | H17 | 9.4° | 120.6° |
| H18 | C20 | C19 | H16 | 112.5° | 1.9° |
| H18 | C20 | C21 | H20 | 21.0° | 23.9° |
| H18 | C20 | C21 | H21 | 143.2° | 146.7° |
| H19 | C20 | C19 | H17 | 130.8° | 1.6° |
| H19 | C20 | C19 | H16 | 9.0° | 124.1° |
| H19 | C20 | C21 | H20 | 100.4° | 98.4° |
| H19 | C20 | C21 | H21 | 21.7° | 24.4° |
| H15 | C18 | C17 | H13 | 163.4° | 51.4° |
| H15 | C18 | C17 | H14 | 44.0° | 171.7° |
| H15 | C18 | C19 | H17 | 160.0° | 26.0° |
| H15 | C18 | C19 | H16 | 38.1° | 148.5° |
| H11 | C16 | H12 | H10 | 120.0° | 120.0° |
| H2 | C1 | H1 | H3 | 120.0° | 119.9° |
