AYR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.24Å | |
| O10 | C6 | sing | 1.37Å | 1.32Å | |
| O10 | C9 | sing | 1.44Å | 1.45Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | C11 | doub | 1.35Å | 1.38Å | |
| C6 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.45Å | |
| C12 | C13 | doub | 1.36Å | 1.33Å | |
| C9 | O8 | sing | 1.44Å | 1.42Å | |
| C14 | C13 | sing | 1.42Å | 1.49Å | |
| C14 | N16 | sing | 1.35Å | 1.36Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | N16 | sing | 1.47Å | 1.47Å | |
| C5 | O8 | sing | 1.36Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| N16 | C17 | sing | 1.47Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C9 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C2 | 112.3° | 119.9° |
| C7 | C6 | O10 | 131.2° | 131.4° |
| C7 | C6 | C5 | 126.0° | 120.0° |
| C6 | C7 | H4 | 123.9° | 120.1° |
| C7 | C2 | C1 | 126.9° | 120.1° |
| C7 | C2 | C3 | 118.5° | 119.8° |
| C2 | C7 | H4 | 123.9° | 120.1° |
| O15 | C14 | C13 | 118.9° | 120.0° |
| O15 | C14 | N16 | 120.7° | 120.0° |
| C6 | O10 | C9 | 111.1° | 105.4° |
| O10 | C6 | C5 | 102.8° | 108.6° |
| O10 | C9 | O8 | 106.4° | 103.8° |
| O10 | C9 | H5 | 110.3° | 110.6° |
| O10 | C9 | H19 | 110.2° | 110.6° |
| C2 | C1 | C11 | 119.4° | 120.0° |
| C1 | C2 | C3 | 113.4° | 120.1° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C11 | C12 | 118.3° | 120.0° |
| C11 | C1 | H1 | 120.3° | 120.0° |
| C1 | C11 | H6 | 120.8° | 120.0° |
| C6 | C5 | O8 | 117.9° | 108.6° |
| C6 | C5 | C4 | 120.2° | 120.1° |
| C2 | C3 | C4 | 126.6° | 120.0° |
| C2 | C3 | H2 | 116.7° | 120.0° |
| C11 | C12 | C13 | 122.3° | 120.0° |
| C12 | C11 | H6 | 120.8° | 120.0° |
| C11 | C12 | H7 | 118.8° | 120.0° |
| C12 | C13 | C14 | 117.0° | 120.0° |
| C13 | C12 | H7 | 118.9° | 120.0° |
| C12 | C13 | H8 | 121.5° | 120.0° |
| C9 | O8 | C5 | 101.6° | 105.5° |
| O8 | C9 | H5 | 110.2° | 110.6° |
| O8 | C9 | H19 | 110.2° | 110.6° |
| C13 | C14 | N16 | 120.4° | 120.0° |
| C14 | C13 | H8 | 121.5° | 120.0° |
| C14 | N16 | C21 | 120.5° | 120.6° |
| C14 | N16 | C17 | 123.2° | 120.6° |
| C20 | C21 | N16 | 108.7° | 109.0° |
| C21 | C20 | C19 | 109.3° | 109.4° |
| C21 | C20 | H15 | 109.5° | 109.6° |
| C21 | C20 | H16 | 109.5° | 109.3° |
| C20 | C21 | H17 | 109.6° | 109.6° |
| C20 | C21 | H18 | 109.6° | 109.6° |
| C21 | N16 | C17 | 116.3° | 118.7° |
| N16 | C21 | H17 | 109.7° | 109.6° |
| N16 | C21 | H18 | 109.7° | 109.2° |
| O8 | C5 | C4 | 121.9° | 131.3° |
| C5 | C4 | C3 | 116.0° | 120.3° |
| C5 | C4 | H3 | 122.0° | 119.8° |
| C4 | C3 | H2 | 116.7° | 120.0° |
| C3 | C4 | H3 | 122.0° | 119.9° |
| C20 | C19 | C18 | 112.4° | 109.6° |
| C20 | C19 | H13 | 108.8° | 109.5° |
| C20 | C19 | H14 | 108.7° | 109.5° |
| C19 | C20 | H15 | 109.5° | 109.5° |
| C19 | C20 | H16 | 109.5° | 109.5° |
| N16 | C17 | C18 | 111.6° | 108.8° |
| N16 | C17 | H9 | 108.9° | 109.6° |
| N16 | C17 | H10 | 108.9° | 109.6° |
| C19 | C18 | C17 | 111.7° | 109.3° |
| C19 | C18 | H11 | 108.9° | 109.5° |
| C19 | C18 | H12 | 108.9° | 109.5° |
| C18 | C19 | H13 | 108.7° | 109.4° |
| C18 | C19 | H14 | 108.7° | 109.5° |
| C18 | C17 | H9 | 108.9° | 109.6° |
| C18 | C17 | H10 | 108.9° | 109.6° |
| C17 | C18 | H11 | 108.9° | 109.5° |
| C17 | C18 | H12 | 108.9° | 109.5° |
| H5 | C9 | H19 | 109.5° | 110.5° |
| H9 | C17 | H10 | 109.5° | 109.6° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C2 | H4 | 180.0° | 179.4° |
| C7 | C6 | O10 | C5 | 179.4° | 179.7° |
| C7 | C6 | O10 | C9 | 177.0° | 162.9° |
| C6 | C7 | C2 | C1 | 172.4° | 179.8° |
| C6 | C7 | C2 | C3 | 5.7° | 0.6° |
| C7 | C6 | C5 | O8 | 179.6° | 179.7° |
| C7 | C6 | C5 | C4 | 0.8° | 0.3° |
| C2 | C7 | C6 | O10 | 178.1° | 179.7° |
| C7 | C2 | C1 | C3 | 167.3° | 179.7° |
| C7 | C2 | C1 | C11 | 145.7° | 179.7° |
| C2 | C7 | C6 | C5 | 2.6° | 0.5° |
| C7 | C2 | C3 | C4 | 8.3° | 0.3° |
| C7 | C2 | C1 | H1 | 34.2° | 0.6° |
| C7 | C2 | C3 | H2 | 171.7° | 179.7° |
| O15 | C14 | C13 | C12 | 5.9° | 4.9° |
| O15 | C14 | C13 | N16 | 177.4° | 179.9° |
| O15 | C14 | N16 | C21 | 0.2° | 4.9° |
| O15 | C14 | N16 | C17 | 177.4° | 174.7° |
| O15 | C14 | C13 | H8 | 174.0° | 175.0° |
| C6 | O10 | C9 | O8 | 4.8° | 27.2° |
| O10 | C6 | C5 | O8 | 1.0° | 0.1° |
| O10 | C6 | C5 | C4 | 179.7° | 180.0° |
| O10 | C6 | C7 | H4 | 1.8° | 0.3° |
| C6 | O10 | C9 | H5 | 124.3° | 91.4° |
| C6 | O10 | C9 | H19 | 114.7° | 145.8° |
| C9 | O10 | C6 | C5 | 2.4° | 17.3° |
| O10 | C9 | O8 | H5 | 119.5° | 118.6° |
| O10 | C9 | O8 | H19 | 119.5° | 118.7° |
| O10 | C9 | O8 | C5 | 4.8° | 27.3° |
| O10 | C9 | H5 | H19 | 121.4° | 122.9° |
| C2 | C1 | C11 | H1 | 180.0° | 179.7° |
| C2 | C1 | C11 | C12 | 171.1° | 180.0° |
| C1 | C2 | C3 | C4 | 176.8° | 180.0° |
| C1 | C2 | C3 | H2 | 3.3° | 0.1° |
| C1 | C2 | C7 | H4 | 7.6° | 0.3° |
| C2 | C1 | C11 | H6 | 8.9° | 0.0° |
| C11 | C1 | C2 | C3 | 21.5° | 0.0° |
| C1 | C11 | C12 | H6 | 180.0° | 180.0° |
| C1 | C11 | C12 | C13 | 179.2° | 180.0° |
| C1 | C11 | C12 | H7 | 0.8° | 0.0° |
| C6 | C5 | O8 | C9 | 3.8° | 17.4° |
| C6 | C5 | O8 | C4 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 2.2° | 0.0° |
| C6 | C5 | C4 | H3 | 177.8° | 180.0° |
| C5 | C6 | C7 | H4 | 177.4° | 180.0° |
| C2 | C3 | C4 | C5 | 6.2° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 158.5° | 179.8° |
| C2 | C3 | C4 | H3 | 173.7° | 180.0° |
| C3 | C2 | C7 | H4 | 174.3° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 178.6° | 180.0° |
| C12 | C11 | C1 | H1 | 8.9° | 0.3° |
| C11 | C12 | C13 | H8 | 1.4° | 0.1° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | N16 | 171.5° | 175.0° |
| C13 | C12 | C11 | H6 | 0.8° | 0.0° |
| C9 | O8 | C5 | C4 | 177.4° | 162.6° |
| O8 | C9 | H5 | H19 | 121.4° | 122.8° |
| C13 | C14 | N16 | C21 | 177.6° | 175.0° |
| C13 | C14 | N16 | C17 | 0.0° | 5.4° |
| C14 | C13 | C12 | H7 | 1.4° | 0.0° |
| C14 | N16 | C21 | C20 | 117.8° | 126.4° |
| C14 | N16 | C21 | C17 | 177.8° | 179.6° |
| C14 | N16 | C17 | C18 | 124.1° | 126.3° |
| N16 | C14 | C13 | H8 | 8.5° | 5.1° |
| C14 | N16 | C17 | H9 | 3.9° | 113.9° |
| C14 | N16 | C17 | H10 | 115.6° | 6.5° |
| C14 | N16 | C21 | H17 | 2.1° | 6.4° |
| C14 | N16 | C21 | H18 | 122.4° | 113.9° |
| C20 | C21 | N16 | H17 | 119.9° | 120.0° |
| C20 | C21 | N16 | H18 | 119.9° | 119.7° |
| C21 | C20 | C19 | H15 | 120.0° | 120.1° |
| C21 | C20 | C19 | H16 | 119.9° | 119.8° |
| C20 | C21 | N16 | C17 | 60.0° | 53.2° |
| C21 | C20 | C19 | C18 | 55.7° | 61.2° |
| C21 | C20 | C19 | H13 | 64.8° | 58.8° |
| C21 | C20 | C19 | H14 | 176.1° | 178.7° |
| C21 | C20 | H15 | H16 | 120.1° | 119.9° |
| C20 | C21 | H17 | H18 | 120.3° | 120.4° |
| N16 | C21 | C20 | C19 | 58.3° | 54.4° |
| C21 | N16 | C17 | C18 | 53.6° | 53.3° |
| C21 | N16 | C17 | H9 | 173.9° | 66.5° |
| C21 | N16 | C17 | H10 | 66.7° | 173.1° |
| N16 | C21 | C20 | H15 | 178.3° | 174.4° |
| N16 | C21 | C20 | H16 | 61.6° | 65.5° |
| N16 | C21 | H17 | H18 | 120.4° | 119.9° |
| O8 | C5 | C4 | C3 | 179.0° | 180.0° |
| O8 | C5 | C4 | H3 | 1.0° | 0.0° |
| C5 | O8 | C9 | H5 | 124.3° | 91.3° |
| C5 | O8 | C9 | H19 | 114.7° | 146.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 173.8° | 180.0° |
| C20 | C19 | C18 | H13 | 120.5° | 120.0° |
| C20 | C19 | C18 | H14 | 120.4° | 120.1° |
| C20 | C19 | C18 | C17 | 49.2° | 61.3° |
| C20 | C19 | C18 | H11 | 169.6° | 178.7° |
| C20 | C19 | C18 | H12 | 71.1° | 58.6° |
| C20 | C19 | H13 | H14 | 118.7° | 120.0° |
| C19 | C20 | H15 | H16 | 120.1° | 120.1° |
| C19 | C20 | C21 | H17 | 178.2° | 174.4° |
| C19 | C20 | C21 | H18 | 61.5° | 65.2° |
| N16 | C17 | C18 | C19 | 46.3° | 54.6° |
| N16 | C17 | C18 | H9 | 120.3° | 119.8° |
| N16 | C17 | C18 | H10 | 120.3° | 119.9° |
| N16 | C17 | H9 | H10 | 119.0° | 120.3° |
| N16 | C17 | C18 | H11 | 166.7° | 174.5° |
| N16 | C17 | C18 | H12 | 74.1° | 65.3° |
| C17 | N16 | C21 | H17 | 179.9° | 173.3° |
| C17 | N16 | C21 | H18 | 59.9° | 66.5° |
| C19 | C18 | C17 | H11 | 120.4° | 120.0° |
| C19 | C18 | C17 | H12 | 120.4° | 119.9° |
| C19 | C18 | C17 | H9 | 166.6° | 65.2° |
| C19 | C18 | C17 | H10 | 74.0° | 174.4° |
| C19 | C18 | H11 | H12 | 119.0° | 120.0° |
| C18 | C19 | H13 | H14 | 118.7° | 119.9° |
| C18 | C19 | C20 | H15 | 175.6° | 178.7° |
| C18 | C19 | C20 | H16 | 64.3° | 58.6° |
| C18 | C17 | H9 | H10 | 119.1° | 120.3° |
| C17 | C18 | H11 | H12 | 119.0° | 120.1° |
| C17 | C18 | C19 | H13 | 71.2° | 58.7° |
| C17 | C18 | C19 | H14 | 169.7° | 178.6° |
| H1 | C1 | C11 | H6 | 171.1° | 179.7° |
| H2 | C3 | C4 | H3 | 6.2° | 0.1° |
| H6 | C11 | C12 | H7 | 179.2° | 180.0° |
| H7 | C12 | C13 | H8 | 178.6° | 179.9° |
| H9 | C17 | C18 | H11 | 73.1° | 54.8° |
| H9 | C17 | C18 | H12 | 46.2° | 174.9° |
| H10 | C17 | C18 | H11 | 46.4° | 65.6° |
| H10 | C17 | C18 | H12 | 165.6° | 54.5° |
| H11 | C18 | C19 | H13 | 49.1° | 61.3° |
| H11 | C18 | C19 | H14 | 70.0° | 58.6° |
| H12 | C18 | C19 | H13 | 168.4° | 178.7° |
| H12 | C18 | C19 | H14 | 49.3° | 61.4° |
| H13 | C19 | C20 | H15 | 55.2° | 61.3° |
| H13 | C19 | C20 | H16 | 175.3° | 178.6° |
| H14 | C19 | C20 | H15 | 63.9° | 58.6° |
| H14 | C19 | C20 | H16 | 56.2° | 61.4° |
| H15 | C20 | C21 | H17 | 61.8° | 65.5° |
| H15 | C20 | C21 | H18 | 58.4° | 54.9° |
| H16 | C20 | C21 | H17 | 58.3° | 54.5° |
| H16 | C20 | C21 | H18 | 178.5° | 174.9° |
