A1ACY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C04 | doub | 1.22Å | 1.22Å | |
| C04 | C03 | sing | 1.41Å | 1.50Å | |
| C04 | O06 | sing | 1.34Å | 1.46Å | |
| C03 | C02 | doub | 1.36Å | 1.47Å | |
| O06 | C07 | sing | 1.35Å | 1.51Å | |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C02 | C08 | sing | 1.46Å | 1.51Å | |
| C07 | C08 | doub | 1.41Å | 1.44Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C09 | C10 | doub | 1.36Å | 1.46Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | O13 | sing | 1.36Å | 1.42Å | |
| O13 | C14 | sing | 1.43Å | 1.34Å | |
| O19 | C14 | sing | 1.43Å | 1.46Å | |
| O19 | C18 | sing | 1.43Å | 1.49Å | |
| O21 | C20 | sing | 1.43Å | 1.40Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C20 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.56Å | |
| C15 | N24 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| C17 | O22 | sing | 1.43Å | 1.46Å | |
| C16 | O23 | sing | 1.43Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N24 | H16 | sing | 1.01Å | 1.00Å | |
| N24 | H17 | sing | 1.01Å | 1.00Å | |
| O21 | H18 | sing | 0.97Å | 0.95Å | |
| O22 | H19 | sing | 0.97Å | 0.95Å | |
| O23 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C04 | C03 | 120.2° | 119.2° |
| O05 | C04 | O06 | 120.4° | 119.1° |
| C03 | C04 | O06 | 119.4° | 121.7° |
| C04 | C03 | C02 | 119.2° | 119.9° |
| C04 | C03 | H4 | 120.4° | 120.1° |
| C04 | O06 | C07 | 118.5° | 121.4° |
| C03 | C02 | C01 | 120.3° | 120.9° |
| C03 | C02 | C08 | 119.1° | 118.2° |
| C02 | C03 | H4 | 120.4° | 120.1° |
| O06 | C07 | C08 | 119.7° | 119.9° |
| O06 | C07 | C12 | 120.2° | 120.7° |
| C01 | C02 | C08 | 119.8° | 120.9° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C08 | C07 | 120.1° | 119.0° |
| C02 | C08 | C09 | 119.7° | 121.0° |
| C08 | C07 | C12 | 120.1° | 119.4° |
| C07 | C08 | C09 | 120.2° | 120.0° |
| C07 | C12 | C11 | 119.6° | 119.8° |
| C07 | C12 | H7 | 120.2° | 120.1° |
| C08 | C09 | C10 | 119.5° | 119.8° |
| C08 | C09 | H5 | 120.2° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.5° |
| C12 | C11 | O13 | 120.1° | 119.8° |
| C11 | C12 | H7 | 120.2° | 120.1° |
| C09 | C10 | C11 | 120.4° | 120.5° |
| C10 | C09 | H5 | 120.2° | 120.1° |
| C09 | C10 | H6 | 119.8° | 119.8° |
| C10 | C11 | O13 | 119.6° | 119.8° |
| C11 | C10 | H6 | 119.8° | 119.7° |
| C11 | O13 | C14 | 107.7° | 117.0° |
| O13 | C14 | O19 | 109.6° | 109.5° |
| O13 | C14 | C15 | 110.5° | 109.5° |
| O13 | C14 | H8 | 110.5° | 109.5° |
| C14 | O19 | C18 | 113.9° | 114.1° |
| O19 | C14 | C15 | 109.8° | 109.4° |
| O19 | C14 | H8 | 108.8° | 109.5° |
| O19 | C18 | C20 | 109.0° | 109.5° |
| O19 | C18 | C17 | 116.8° | 109.4° |
| O19 | C18 | H12 | 107.6° | 109.5° |
| O21 | C20 | C18 | 108.4° | 109.5° |
| O21 | C20 | H13 | 109.7° | 109.5° |
| O21 | C20 | H14 | 109.7° | 109.4° |
| C20 | O21 | H18 | 109.5° | 114.0° |
| C14 | C15 | N24 | 109.5° | 109.5° |
| C14 | C15 | C16 | 108.3° | 109.2° |
| C15 | C14 | H8 | 107.7° | 109.5° |
| C14 | C15 | H9 | 109.1° | 109.5° |
| C20 | C18 | C17 | 108.8° | 109.5° |
| C20 | C18 | H12 | 107.4° | 109.5° |
| C18 | C20 | H13 | 109.8° | 109.5° |
| C18 | C20 | H14 | 109.7° | 109.5° |
| C18 | C17 | C16 | 117.0° | 109.2° |
| C18 | C17 | O22 | 108.2° | 109.5° |
| C18 | C17 | H11 | 106.9° | 109.5° |
| C17 | C18 | H12 | 106.9° | 109.5° |
| N24 | C15 | C16 | 110.0° | 109.5° |
| N24 | C15 | H9 | 110.0° | 109.5° |
| C15 | N24 | H16 | 109.5° | 111.1° |
| C15 | N24 | H17 | 109.4° | 111.0° |
| C15 | C16 | C17 | 114.2° | 109.0° |
| C15 | C16 | O23 | 108.7° | 109.6° |
| C16 | C15 | H9 | 110.1° | 109.5° |
| C15 | C16 | H10 | 108.4° | 109.5° |
| C16 | C17 | O22 | 108.6° | 109.5° |
| C17 | C16 | O23 | 109.1° | 109.6° |
| C17 | C16 | H10 | 108.2° | 109.6° |
| C16 | C17 | H11 | 107.7° | 109.6° |
| O22 | C17 | H11 | 108.1° | 109.5° |
| C17 | O22 | H19 | 109.5° | 114.0° |
| O23 | C16 | H10 | 108.0° | 109.5° |
| C16 | O23 | H20 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H16 | N24 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C04 | C03 | O06 | 179.7° | 180.0° |
| O05 | C04 | C03 | C02 | 165.3° | 180.0° |
| O05 | C04 | O06 | C07 | 155.9° | 179.7° |
| O05 | C04 | C03 | H4 | 14.7° | 0.1° |
| C04 | C03 | C02 | H4 | 180.0° | 179.9° |
| C03 | C04 | O06 | C07 | 23.9° | 0.3° |
| C04 | C03 | C02 | C01 | 167.6° | 180.0° |
| C04 | C03 | C02 | C08 | 2.4° | 0.3° |
| O06 | C04 | C03 | C02 | 14.4° | 0.0° |
| C04 | O06 | C07 | C08 | 16.6° | 0.3° |
| C04 | O06 | C07 | C12 | 163.1° | 179.7° |
| O06 | C04 | C03 | H4 | 165.6° | 180.0° |
| C03 | C02 | C01 | C08 | 170.0° | 179.7° |
| C03 | C02 | C08 | C07 | 9.6° | 0.2° |
| C03 | C02 | C08 | C09 | 170.4° | 179.7° |
| C03 | C02 | C01 | H1 | 180.0° | 89.7° |
| C03 | C02 | C01 | H2 | 60.0° | 30.3° |
| C03 | C02 | C01 | H3 | 60.0° | 150.3° |
| O06 | C07 | C08 | C02 | 0.1° | 0.1° |
| O06 | C07 | C08 | C12 | 179.8° | 180.0° |
| O06 | C07 | C08 | C09 | 179.9° | 180.0° |
| O06 | C07 | C12 | C11 | 179.9° | 179.9° |
| O06 | C07 | C12 | H7 | 0.1° | 0.0° |
| C01 | C02 | C08 | C07 | 160.5° | 180.0° |
| C01 | C02 | C08 | C09 | 19.5° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 12.4° | 0.1° |
| C02 | C08 | C07 | C09 | 180.0° | 180.0° |
| C02 | C08 | C07 | C12 | 179.9° | 180.0° |
| C02 | C08 | C09 | C10 | 179.9° | 180.0° |
| C08 | C02 | C01 | H1 | 10.0° | 90.0° |
| C08 | C02 | C01 | H2 | 130.0° | 150.0° |
| C08 | C02 | C01 | H3 | 110.0° | 30.0° |
| C08 | C02 | C03 | H4 | 177.6° | 179.8° |
| C02 | C08 | C09 | H5 | 0.1° | 0.0° |
| C08 | C07 | C12 | C11 | 0.1° | 0.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C07 | C08 | C09 | H5 | 179.9° | 179.9° |
| C08 | C07 | C12 | H7 | 179.9° | 180.0° |
| C12 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | C12 | C11 | H7 | 180.0° | 179.9° |
| C07 | C12 | C11 | C10 | 0.2° | 0.0° |
| C07 | C12 | C11 | O13 | 179.9° | 180.0° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H6 | 179.8° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | O13 | 179.7° | 180.0° |
| C12 | C11 | O13 | C14 | 141.1° | 180.0° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | O13 | 179.9° | 180.0° |
| C10 | C11 | O13 | C14 | 38.6° | 0.0° |
| C11 | C10 | C09 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | H7 | 179.8° | 180.0° |
| C11 | O13 | C14 | O19 | 71.5° | 65.1° |
| C11 | O13 | C14 | C15 | 167.5° | 175.0° |
| O13 | C11 | C10 | H6 | 0.1° | 0.0° |
| O13 | C11 | C12 | H7 | 0.1° | 0.1° |
| C11 | O13 | C14 | H8 | 48.4° | 55.0° |
| O13 | C14 | O19 | C15 | 121.5° | 120.0° |
| O13 | C14 | O19 | H8 | 120.9° | 120.1° |
| O13 | C14 | O19 | C18 | 165.9° | 178.9° |
| O13 | C14 | C15 | H8 | 120.8° | 120.1° |
| O13 | C14 | C15 | N24 | 47.0° | 62.5° |
| O13 | C14 | C15 | C16 | 166.8° | 177.6° |
| O13 | C14 | C15 | H9 | 73.4° | 57.7° |
| O19 | C14 | C15 | H8 | 118.3° | 119.9° |
| C14 | O19 | C18 | C20 | 119.3° | 178.8° |
| C14 | O19 | C18 | C17 | 4.4° | 61.2° |
| O19 | C14 | C15 | N24 | 167.9° | 177.5° |
| O19 | C14 | C15 | C16 | 72.2° | 57.6° |
| O19 | C14 | C15 | H9 | 47.5° | 62.3° |
| C14 | O19 | C18 | H12 | 124.5° | 58.9° |
| O19 | C18 | C20 | O21 | 13.2° | 65.0° |
| C18 | O19 | C14 | C15 | 44.4° | 61.1° |
| O19 | C18 | C20 | C17 | 128.3° | 120.0° |
| O19 | C18 | C20 | H12 | 116.3° | 120.0° |
| O19 | C18 | C17 | H12 | 120.5° | 120.0° |
| O19 | C18 | C17 | C16 | 30.2° | 57.6° |
| O19 | C18 | C17 | O22 | 92.8° | 177.5° |
| C18 | O19 | C14 | H8 | 73.2° | 58.8° |
| O19 | C18 | C17 | H11 | 151.0° | 62.3° |
| O19 | C18 | C20 | H13 | 133.0° | 174.9° |
| O19 | C18 | C20 | H14 | 106.6° | 54.9° |
| O21 | C20 | C18 | H13 | 119.8° | 120.1° |
| O21 | C20 | C18 | H14 | 119.8° | 119.9° |
| O21 | C20 | C18 | C17 | 115.1° | 175.0° |
| O21 | C20 | C18 | H12 | 129.6° | 55.0° |
| O21 | C20 | H13 | H14 | 120.5° | 119.9° |
| C14 | C15 | N24 | C16 | 118.8° | 119.7° |
| C14 | C15 | N24 | H9 | 119.8° | 120.2° |
| C14 | C15 | C16 | H9 | 119.1° | 119.9° |
| C14 | C15 | C16 | C17 | 45.3° | 57.0° |
| C14 | C15 | C16 | O23 | 167.3° | 176.9° |
| C14 | C15 | C16 | H10 | 75.5° | 62.9° |
| C14 | C15 | N24 | H16 | 180.0° | 60.0° |
| C14 | C15 | N24 | H17 | 60.0° | 176.0° |
| C20 | C18 | C17 | H12 | 115.6° | 120.0° |
| C20 | C18 | C17 | C16 | 93.7° | 177.6° |
| C20 | C18 | C17 | O22 | 143.3° | 62.5° |
| C20 | C18 | C17 | H11 | 27.2° | 57.7° |
| C18 | C20 | H13 | H14 | 120.5° | 120.0° |
| C18 | C20 | O21 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 2.8° | 57.0° |
| C18 | C17 | C16 | O22 | 122.7° | 119.9° |
| C18 | C17 | C16 | H11 | 120.4° | 119.9° |
| C18 | C17 | O22 | H11 | 115.4° | 120.1° |
| C18 | C17 | C16 | O23 | 119.1° | 176.9° |
| C18 | C17 | C16 | H10 | 123.6° | 62.9° |
| C17 | C18 | C20 | H13 | 4.7° | 55.0° |
| C17 | C18 | C20 | H14 | 125.1° | 65.0° |
| C18 | C17 | O22 | H19 | 180.0° | 60.3° |
| N24 | C15 | C16 | H9 | 121.3° | 120.1° |
| N24 | C15 | C16 | C17 | 164.9° | 176.9° |
| N24 | C15 | C16 | O23 | 73.1° | 63.2° |
| N24 | C15 | C14 | H8 | 73.8° | 57.6° |
| N24 | C15 | C16 | H10 | 44.1° | 57.0° |
| C15 | N24 | H16 | H17 | 120.0° | 124.0° |
| C15 | C16 | C17 | O23 | 121.8° | 119.9° |
| C15 | C16 | C17 | H10 | 120.9° | 119.9° |
| C15 | C16 | C17 | O22 | 120.0° | 176.8° |
| C15 | C16 | O23 | H10 | 117.5° | 120.2° |
| C16 | C15 | C14 | H8 | 46.0° | 62.4° |
| C15 | C16 | C17 | H11 | 123.2° | 63.0° |
| C16 | C15 | N24 | H16 | 61.2° | 179.7° |
| C16 | C15 | N24 | H17 | 58.8° | 56.3° |
| C15 | C16 | O23 | H20 | 180.0° | 180.0° |
| C16 | C17 | O22 | H11 | 116.6° | 120.2° |
| C17 | C16 | O23 | H10 | 117.4° | 120.2° |
| C17 | C16 | C15 | H9 | 73.8° | 63.0° |
| C16 | C17 | C18 | H12 | 150.7° | 62.4° |
| C16 | C17 | O22 | H19 | 52.0° | 180.0° |
| C17 | C16 | O23 | H20 | 54.9° | 60.4° |
| O22 | C17 | C16 | O23 | 118.2° | 63.2° |
| O22 | C17 | C16 | H10 | 0.9° | 57.0° |
| O22 | C17 | C18 | H12 | 27.7° | 57.5° |
| O23 | C16 | C15 | H9 | 48.2° | 56.9° |
| O23 | C16 | C17 | H11 | 1.4° | 57.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C09 | C10 | H6 | 0.2° | 0.1° |
| H8 | C14 | C15 | H9 | 165.8° | 177.7° |
| H9 | C15 | C16 | H10 | 165.4° | 177.1° |
| H9 | C15 | N24 | H16 | 60.2° | 60.2° |
| H9 | C15 | N24 | H17 | 179.8° | 63.8° |
| H10 | C16 | C17 | H11 | 115.9° | 177.1° |
| H10 | C16 | O23 | H20 | 62.5° | 59.8° |
| H11 | C17 | C18 | H12 | 88.5° | 177.7° |
| H11 | C17 | O22 | H19 | 64.6° | 59.8° |
| H12 | C18 | C20 | H13 | 110.6° | 65.1° |
| H12 | C18 | C20 | H14 | 9.8° | 174.9° |
| H13 | C20 | O21 | H18 | 60.2° | 60.0° |
| H14 | C20 | O21 | H18 | 60.2° | 60.0° |
