A1AC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C04 | doub | 1.22Å | 1.18Å | |
| C04 | C03 | sing | 1.41Å | 1.49Å | |
| C04 | O06 | sing | 1.34Å | 1.44Å | |
| C03 | C02 | doub | 1.36Å | 1.45Å | |
| O06 | C07 | sing | 1.35Å | 1.50Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | C08 | sing | 1.46Å | 1.51Å | |
| C07 | C08 | doub | 1.41Å | 1.42Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | O13 | sing | 1.36Å | 1.40Å | |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| C14 | O19 | sing | 1.43Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| O19 | C18 | sing | 1.43Å | 1.46Å | |
| O21 | C20 | sing | 1.43Å | 1.40Å | |
| C15 | N24 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| N24 | C25 | sing | 1.35Å | 1.46Å | |
| O26 | C25 | doub | 1.21Å | 1.18Å | |
| C25 | C27 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.47Å | |
| C17 | O22 | sing | 1.43Å | 1.40Å | |
| C16 | O23 | sing | 1.43Å | 1.40Å | |
| 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 | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| N24 | H18 | sing | 0.97Å | 1.00Å | |
| O21 | H19 | sing | 0.97Å | 0.95Å | |
| O22 | H20 | sing | 0.97Å | 0.95Å | |
| O23 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C04 | C03 | 120.2° | 119.1° |
| O05 | C04 | O06 | 120.1° | 119.2° |
| C03 | C04 | O06 | 119.7° | 121.6° |
| C04 | C03 | C02 | 119.2° | 119.8° |
| C04 | C03 | H4 | 120.4° | 120.1° |
| C04 | O06 | C07 | 119.4° | 121.5° |
| C03 | C02 | C01 | 119.8° | 120.9° |
| C03 | C02 | C08 | 119.0° | 118.2° |
| C02 | C03 | H4 | 120.4° | 120.1° |
| O06 | C07 | C08 | 119.6° | 119.8° |
| O06 | C07 | C12 | 120.1° | 120.7° |
| C01 | C02 | C08 | 119.6° | 120.9° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C08 | C07 | 120.0° | 119.0° |
| C02 | C08 | C09 | 120.0° | 121.0° |
| C08 | C07 | C12 | 120.3° | 119.4° |
| C07 | C08 | C09 | 120.0° | 120.0° |
| C07 | C12 | C11 | 119.9° | 119.8° |
| C07 | C12 | H7 | 120.1° | 120.1° |
| C08 | C09 | C10 | 119.7° | 119.9° |
| C08 | C09 | H5 | 120.2° | 120.0° |
| C12 | C11 | C10 | 119.6° | 120.6° |
| C12 | C11 | O13 | 119.9° | 119.7° |
| C11 | C12 | H7 | 120.1° | 120.2° |
| C09 | C10 | C11 | 120.6° | 120.4° |
| C10 | C09 | H5 | 120.1° | 120.1° |
| C09 | C10 | H6 | 119.7° | 119.8° |
| C10 | C11 | O13 | 120.5° | 119.7° |
| C11 | C10 | H6 | 119.7° | 119.8° |
| C11 | O13 | C14 | 109.2° | 117.0° |
| O13 | C14 | O19 | 110.1° | 109.5° |
| O13 | C14 | C15 | 111.7° | 109.5° |
| O13 | C14 | H8 | 108.3° | 109.5° |
| O19 | C14 | C15 | 112.4° | 109.5° |
| C14 | O19 | C18 | 111.7° | 114.1° |
| O19 | C14 | H8 | 107.5° | 109.5° |
| C14 | C15 | N24 | 106.7° | 109.6° |
| C14 | C15 | C16 | 111.6° | 109.2° |
| C15 | C14 | H8 | 106.7° | 109.4° |
| C14 | C15 | H9 | 108.1° | 109.5° |
| O19 | C18 | C20 | 108.5° | 109.4° |
| O19 | C18 | C17 | 113.5° | 109.4° |
| O19 | C18 | H12 | 109.1° | 109.5° |
| O21 | C20 | C18 | 107.7° | 109.5° |
| O21 | C20 | H13 | 109.9° | 109.5° |
| O21 | C20 | H14 | 109.9° | 109.5° |
| C20 | O21 | H19 | 109.5° | 114.1° |
| N24 | C15 | C16 | 112.5° | 109.6° |
| C15 | N24 | C25 | 126.1° | 120.0° |
| N24 | C15 | H9 | 109.0° | 109.6° |
| C15 | N24 | H18 | 117.0° | 120.0° |
| C15 | C16 | C17 | 115.5° | 109.1° |
| C15 | C16 | O23 | 108.5° | 109.5° |
| C16 | C15 | H9 | 108.8° | 109.5° |
| C15 | C16 | H10 | 107.6° | 109.5° |
| C20 | C18 | C17 | 109.1° | 109.5° |
| C20 | C18 | H12 | 108.2° | 109.5° |
| C18 | C20 | H13 | 109.9° | 109.4° |
| C18 | C20 | H14 | 109.9° | 109.5° |
| C18 | C17 | C16 | 112.9° | 109.2° |
| C18 | C17 | O22 | 109.6° | 109.5° |
| C18 | C17 | H11 | 107.2° | 109.6° |
| C17 | C18 | H12 | 108.2° | 109.5° |
| N24 | C25 | O26 | 118.5° | 120.0° |
| N24 | C25 | C27 | 123.1° | 120.0° |
| C25 | N24 | H18 | 117.0° | 120.0° |
| O26 | C25 | C27 | 118.5° | 120.0° |
| C25 | C27 | H15 | 109.5° | 109.5° |
| C25 | C27 | H16 | 109.4° | 109.5° |
| C25 | C27 | H17 | 109.5° | 109.5° |
| C16 | C17 | O22 | 110.1° | 109.5° |
| C17 | C16 | O23 | 108.6° | 109.6° |
| C17 | C16 | H10 | 107.7° | 109.6° |
| C16 | C17 | H11 | 108.0° | 109.5° |
| O22 | C17 | H11 | 108.9° | 109.5° |
| C17 | O22 | H20 | 109.5° | 114.0° |
| O23 | C16 | H10 | 108.7° | 109.6° |
| C16 | O23 | H21 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C04 | C03 | O06 | 179.9° | 180.0° |
| O05 | C04 | C03 | C02 | 177.2° | 180.0° |
| O05 | C04 | O06 | C07 | 163.8° | 179.8° |
| O05 | C04 | C03 | H4 | 2.7° | 0.0° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C03 | C04 | O06 | C07 | 16.4° | 0.2° |
| C04 | C03 | C02 | C01 | 177.2° | 180.0° |
| C04 | C03 | C02 | C08 | 11.8° | 0.3° |
| O06 | C04 | C03 | C02 | 2.9° | 0.0° |
| C04 | O06 | C07 | C08 | 15.0° | 0.2° |
| C04 | O06 | C07 | C12 | 164.9° | 179.7° |
| O06 | C04 | C03 | H4 | 177.1° | 180.0° |
| C03 | C02 | C01 | C08 | 165.3° | 179.7° |
| C03 | C02 | C08 | C07 | 13.2° | 0.3° |
| C03 | C02 | C08 | C09 | 166.4° | 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° | 0.0° |
| O06 | C07 | C08 | C12 | 179.9° | 179.9° |
| O06 | C07 | C08 | C09 | 179.8° | 180.0° |
| O06 | C07 | C12 | C11 | 179.9° | 180.0° |
| O06 | C07 | C12 | H7 | 0.1° | 0.1° |
| C01 | C02 | C08 | C07 | 178.7° | 180.0° |
| C01 | C02 | C08 | C09 | 1.0° | 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 | 2.8° | 0.1° |
| C02 | C08 | C07 | C09 | 179.7° | 180.0° |
| C02 | C08 | C07 | C12 | 179.8° | 180.0° |
| C02 | C08 | C09 | C10 | 179.8° | 180.0° |
| C08 | C02 | C01 | H1 | 14.7° | 90.0° |
| C08 | C02 | C01 | H2 | 134.7° | 150.0° |
| C08 | C02 | C01 | H3 | 105.3° | 30.0° |
| C08 | C02 | C03 | H4 | 168.2° | 179.8° |
| C02 | C08 | C09 | H5 | 0.2° | 0.0° |
| C08 | C07 | C12 | C11 | 0.0° | 0.1° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C07 | C08 | C09 | H5 | 179.9° | 180.0° |
| C08 | C07 | C12 | H7 | 180.0° | 179.9° |
| C12 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | C12 | C11 | H7 | 180.0° | 179.8° |
| C07 | C12 | C11 | C10 | 0.1° | 0.1° |
| C07 | C12 | C11 | O13 | 180.0° | 180.0° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H6 | 179.9° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | O13 | 179.9° | 179.9° |
| C12 | C11 | O13 | C14 | 175.1° | 179.9° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | O13 | 180.0° | 180.0° |
| C10 | C11 | O13 | C14 | 4.8° | 0.0° |
| C11 | C10 | C09 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H7 | 179.9° | 179.9° |
| C11 | O13 | C14 | O19 | 98.0° | 65.0° |
| C11 | O13 | C14 | C15 | 136.4° | 175.0° |
| O13 | C11 | C10 | H6 | 0.1° | 0.1° |
| O13 | C11 | C12 | H7 | 0.0° | 0.1° |
| C11 | O13 | C14 | H8 | 19.2° | 55.1° |
| O13 | C14 | O19 | C15 | 125.2° | 120.0° |
| O13 | C14 | O19 | H8 | 117.7° | 120.0° |
| O13 | C14 | C15 | H8 | 118.1° | 120.0° |
| O13 | C14 | O19 | C18 | 171.1° | 178.9° |
| O13 | C14 | C15 | N24 | 80.4° | 62.5° |
| O13 | C14 | C15 | C16 | 156.3° | 177.6° |
| O13 | C14 | C15 | H9 | 36.7° | 57.7° |
| O19 | C14 | C15 | H8 | 117.5° | 120.0° |
| O19 | C14 | C15 | N24 | 155.3° | 177.5° |
| O19 | C14 | C15 | C16 | 32.0° | 57.5° |
| C14 | O19 | C18 | C20 | 156.4° | 178.9° |
| C14 | O19 | C18 | C17 | 34.8° | 61.1° |
| O19 | C14 | C15 | H9 | 87.6° | 62.3° |
| C14 | O19 | C18 | H12 | 85.9° | 58.9° |
| C15 | C14 | O19 | C18 | 63.7° | 61.1° |
| C14 | C15 | N24 | C16 | 122.7° | 119.7° |
| C14 | C15 | N24 | H9 | 116.5° | 120.1° |
| C14 | C15 | C16 | H9 | 119.2° | 119.8° |
| C14 | C15 | N24 | C25 | 167.0° | 85.0° |
| C14 | C15 | C16 | C17 | 25.2° | 56.9° |
| C14 | C15 | C16 | O23 | 97.0° | 176.8° |
| C14 | C15 | C16 | H10 | 145.6° | 63.0° |
| C14 | C15 | N24 | H18 | 13.0° | 95.0° |
| O19 | C18 | C20 | O21 | 34.7° | 65.0° |
| O19 | C18 | C20 | C17 | 124.2° | 120.0° |
| O19 | C18 | C20 | H12 | 118.3° | 120.0° |
| O19 | C18 | C17 | H12 | 121.2° | 120.0° |
| O19 | C18 | C17 | C16 | 21.2° | 57.6° |
| O19 | C18 | C17 | O22 | 101.9° | 177.5° |
| C18 | O19 | C14 | H8 | 53.4° | 58.9° |
| O19 | C18 | C17 | H11 | 140.0° | 62.3° |
| O19 | C18 | C20 | H13 | 85.1° | 175.0° |
| O19 | C18 | C20 | H14 | 154.4° | 55.0° |
| O21 | C20 | C18 | H13 | 119.7° | 120.0° |
| O21 | C20 | C18 | H14 | 119.7° | 120.0° |
| O21 | C20 | C18 | C17 | 158.9° | 175.0° |
| O21 | C20 | C18 | H12 | 83.6° | 55.0° |
| O21 | C20 | H13 | H14 | 120.8° | 120.0° |
| N24 | C15 | C16 | H9 | 120.9° | 120.2° |
| C15 | N24 | C25 | H18 | 180.0° | 180.0° |
| C15 | N24 | C25 | O26 | 179.7° | 0.0° |
| C15 | N24 | C25 | C27 | 1.1° | 180.0° |
| N24 | C15 | C16 | C17 | 94.7° | 176.9° |
| N24 | C15 | C16 | O23 | 143.1° | 63.2° |
| N24 | C15 | C14 | H8 | 37.7° | 57.5° |
| N24 | C15 | C16 | H10 | 25.7° | 57.0° |
| C15 | C16 | C17 | C18 | 53.0° | 56.9° |
| C16 | C15 | N24 | C25 | 70.3° | 155.3° |
| C15 | C16 | C17 | O23 | 122.1° | 119.9° |
| C15 | C16 | C17 | H10 | 120.3° | 119.8° |
| C15 | C16 | C17 | O22 | 69.9° | 176.9° |
| C15 | C16 | O23 | H10 | 116.8° | 120.1° |
| C16 | C15 | C14 | H8 | 85.6° | 62.5° |
| C15 | C16 | C17 | H11 | 171.4° | 63.0° |
| C16 | C15 | N24 | H18 | 109.7° | 24.7° |
| C15 | C16 | O23 | H21 | 180.0° | 179.9° |
| C20 | C18 | C17 | H12 | 117.6° | 120.0° |
| C20 | C18 | C17 | C16 | 100.0° | 177.6° |
| C20 | C18 | C17 | O22 | 136.9° | 62.5° |
| C20 | C18 | C17 | H11 | 18.8° | 57.7° |
| C18 | C20 | H13 | H14 | 120.8° | 120.0° |
| C18 | C20 | O21 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | O22 | 122.9° | 119.9° |
| C18 | C17 | C16 | H11 | 118.4° | 119.9° |
| C18 | C17 | O22 | H11 | 117.1° | 120.2° |
| C18 | C17 | C16 | O23 | 69.1° | 176.8° |
| C18 | C17 | C16 | H10 | 173.3° | 62.9° |
| C17 | C18 | C20 | H13 | 39.1° | 55.0° |
| C17 | C18 | C20 | H14 | 81.4° | 65.0° |
| C18 | C17 | O22 | H20 | 180.0° | 60.3° |
| N24 | C25 | O26 | C27 | 179.2° | 180.0° |
| C25 | N24 | C15 | H9 | 50.5° | 35.2° |
| N24 | C25 | C27 | H15 | 179.1° | 90.0° |
| N24 | C25 | C27 | H16 | 60.8° | 150.0° |
| N24 | C25 | C27 | H17 | 59.1° | 30.0° |
| O26 | C25 | C27 | H15 | 0.0° | 90.0° |
| O26 | C25 | C27 | H16 | 120.0° | 30.0° |
| O26 | C25 | C27 | H17 | 120.0° | 150.0° |
| O26 | C25 | N24 | H18 | 0.3° | 180.0° |
| C25 | C27 | H15 | H16 | 120.0° | 120.0° |
| C25 | C27 | H15 | H17 | 120.0° | 120.0° |
| C25 | C27 | H16 | H17 | 120.0° | 120.0° |
| C27 | C25 | N24 | H18 | 178.8° | 0.0° |
| C16 | C17 | O22 | H11 | 118.2° | 120.1° |
| C17 | C16 | O23 | H10 | 116.9° | 120.3° |
| C17 | C16 | C15 | H9 | 144.4° | 62.9° |
| C16 | C17 | C18 | H12 | 142.4° | 62.4° |
| C16 | C17 | O22 | H20 | 55.2° | 180.0° |
| C17 | C16 | O23 | H21 | 53.7° | 60.4° |
| O22 | C17 | C16 | O23 | 168.0° | 63.2° |
| O22 | C17 | C16 | H10 | 50.4° | 57.0° |
| O22 | C17 | C18 | H12 | 19.3° | 57.5° |
| O23 | C16 | C15 | H9 | 22.2° | 57.0° |
| O23 | C16 | C17 | H11 | 49.3° | 56.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C09 | C10 | H6 | 0.0° | 0.0° |
| H8 | C14 | C15 | H9 | 154.8° | 177.7° |
| H9 | C15 | C16 | H10 | 95.2° | 177.1° |
| H9 | C15 | N24 | H18 | 129.5° | 144.9° |
| H10 | C16 | C17 | H11 | 68.3° | 177.1° |
| H10 | C16 | O23 | H21 | 63.3° | 59.9° |
| H11 | C17 | C18 | H12 | 98.8° | 177.7° |
| H11 | C17 | O22 | H20 | 63.0° | 59.9° |
| H12 | C18 | C20 | H13 | 156.7° | 65.0° |
| H12 | C18 | C20 | H14 | 36.1° | 175.0° |
| H13 | C20 | O21 | H19 | 60.3° | 60.0° |
| H14 | C20 | O21 | H19 | 60.3° | 60.0° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
