A1AQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C09 | sing | 1.43Å | 1.41Å | |
| C25 | O24 | sing | 1.43Å | 1.43Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| O21 | C10 | doub | 1.22Å | 1.24Å | |
| O24 | C08 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.40Å | 1.45Å | |
| C08 | C23 | sing | 1.53Å | 1.53Å | |
| C08 | C01 | sing | 1.54Å | 1.55Å | |
| C01 | C02 | sing | 1.49Å | 1.51Å | |
| C01 | O07 | sing | 1.38Å | 1.44Å | |
| C11 | C02 | doub | 1.36Å | 1.37Å | |
| C11 | C16 | sing | 1.51Å | 1.51Å | |
| C18 | C15 | sing | 1.51Å | 1.51Å | |
| C02 | N03 | sing | 1.36Å | 1.38Å | |
| O07 | C06 | sing | 1.32Å | 1.38Å | |
| C15 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| O19 | C14 | sing | 1.36Å | 1.36Å | |
| C06 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N03 | C04 | sing | 1.30Å | 1.40Å | |
| C05 | C04 | sing | 1.46Å | 1.48Å | |
| C05 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | O22 | doub | 1.22Å | 1.23Å | |
| C12 | C20 | sing | 1.51Å | 1.51Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| N03 | H19 | sing | 0.97Å | 1.00Å | |
| O17 | H20 | sing | 0.97Å | 0.95Å | |
| O19 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C09 | C10 | 110.0° | 109.8° |
| O17 | C09 | C08 | 111.6° | 109.7° |
| O17 | C09 | H9 | 108.7° | 109.7° |
| C09 | O17 | H20 | 109.5° | 114.0° |
| C25 | O24 | C08 | 118.5° | 114.0° |
| O24 | C25 | H16 | 109.5° | 109.5° |
| O24 | C25 | H17 | 109.5° | 109.4° |
| O24 | C25 | H18 | 109.4° | 109.5° |
| C10 | C09 | C08 | 112.2° | 108.1° |
| C09 | C10 | O21 | 117.0° | 120.2° |
| C09 | C10 | C11 | 119.0° | 119.6° |
| C10 | C09 | H9 | 107.2° | 109.7° |
| C09 | C08 | O24 | 111.2° | 109.3° |
| C09 | C08 | C23 | 112.0° | 109.4° |
| C09 | C08 | C01 | 107.0° | 109.9° |
| C08 | C09 | H9 | 107.0° | 109.7° |
| O21 | C10 | C11 | 124.0° | 120.2° |
| O24 | C08 | C23 | 104.8° | 109.4° |
| O24 | C08 | C01 | 109.6° | 109.4° |
| C10 | C11 | C02 | 118.9° | 122.3° |
| C10 | C11 | C16 | 118.5° | 118.9° |
| C23 | C08 | C01 | 112.5° | 109.4° |
| C08 | C23 | H13 | 109.5° | 109.5° |
| C08 | C23 | H14 | 109.5° | 109.5° |
| C08 | C23 | H15 | 109.5° | 109.4° |
| C08 | C01 | C02 | 113.5° | 110.9° |
| C08 | C01 | O07 | 109.6° | 109.2° |
| C08 | C01 | H8 | 107.1° | 106.1° |
| C02 | C01 | O07 | 110.4° | 116.3° |
| C01 | C02 | C11 | 123.9° | 121.3° |
| C01 | C02 | N03 | 117.0° | 122.4° |
| C02 | C01 | H8 | 107.6° | 107.0° |
| C01 | O07 | C06 | 113.4° | 135.9° |
| O07 | C01 | H8 | 108.5° | 106.9° |
| C02 | C11 | C16 | 122.6° | 118.8° |
| C11 | C02 | N03 | 119.2° | 116.2° |
| C11 | C16 | H5 | 109.5° | 109.5° |
| C11 | C16 | H6 | 109.5° | 109.5° |
| C11 | C16 | H7 | 109.5° | 109.5° |
| C18 | C15 | C06 | 122.4° | 119.4° |
| C18 | C15 | C14 | 121.2° | 119.4° |
| C15 | C18 | H2 | 109.5° | 109.5° |
| C15 | C18 | H3 | 109.5° | 109.5° |
| C15 | C18 | H4 | 109.5° | 109.5° |
| C02 | N03 | C04 | 136.1° | 130.7° |
| C02 | N03 | H19 | 111.9° | 114.6° |
| O07 | C06 | C15 | 117.0° | 116.9° |
| O07 | C06 | C05 | 119.2° | 124.6° |
| C06 | C15 | C14 | 116.5° | 121.2° |
| C15 | C06 | C05 | 123.7° | 118.4° |
| C15 | C14 | O19 | 117.4° | 119.9° |
| C15 | C14 | C13 | 121.3° | 120.1° |
| O19 | C14 | C13 | 121.3° | 120.0° |
| C14 | O19 | H21 | 109.5° | 114.0° |
| C06 | C05 | C04 | 120.6° | 122.4° |
| C06 | C05 | C12 | 118.2° | 119.7° |
| C14 | C13 | C12 | 122.0° | 119.6° |
| C14 | C13 | H1 | 119.0° | 120.2° |
| N03 | C04 | C05 | 123.6° | 129.6° |
| N03 | C04 | O22 | 114.2° | 115.2° |
| C04 | N03 | H19 | 112.0° | 114.6° |
| C04 | C05 | C12 | 121.2° | 117.9° |
| C05 | C04 | O22 | 122.2° | 115.2° |
| C05 | C12 | C13 | 118.2° | 120.9° |
| C05 | C12 | C20 | 125.3° | 119.6° |
| C13 | C12 | C20 | 116.5° | 119.5° |
| C12 | C13 | H1 | 119.0° | 120.2° |
| C12 | C20 | H10 | 109.5° | 109.5° |
| C12 | C20 | H11 | 109.5° | 109.5° |
| C12 | C20 | H12 | 109.5° | 109.5° |
| H2 | C18 | H3 | 109.4° | 109.4° |
| H2 | C18 | H4 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H5 | C16 | H7 | 109.4° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H10 | C20 | H12 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.4° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H18 | 109.5° | 109.4° |
| H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C09 | C10 | C08 | 124.8° | 119.7° |
| O17 | C09 | C10 | H9 | 118.0° | 120.7° |
| O17 | C09 | C08 | H9 | 118.8° | 120.7° |
| O17 | C09 | C10 | O21 | 18.0° | 25.8° |
| O17 | C09 | C08 | O24 | 60.4° | 61.7° |
| O17 | C09 | C10 | C11 | 162.2° | 154.1° |
| O17 | C09 | C08 | C23 | 56.4° | 58.1° |
| O17 | C09 | C08 | C01 | 180.0° | 178.2° |
| C25 | O24 | C08 | C09 | 44.2° | 58.7° |
| C25 | O24 | C08 | C23 | 165.3° | 178.5° |
| C25 | O24 | C08 | C01 | 73.8° | 61.7° |
| O24 | C25 | H16 | H17 | 120.0° | 120.0° |
| O24 | C25 | H16 | H18 | 120.0° | 120.0° |
| O24 | C25 | H17 | H18 | 120.0° | 120.0° |
| C10 | C09 | C08 | H9 | 117.3° | 119.6° |
| C09 | C10 | O21 | C11 | 179.8° | 179.9° |
| C10 | C09 | C08 | O24 | 175.7° | 178.6° |
| C10 | C09 | C08 | C23 | 67.5° | 61.7° |
| C10 | C09 | C08 | C01 | 56.1° | 58.5° |
| C09 | C10 | C11 | C02 | 7.5° | 2.2° |
| C09 | C10 | C11 | C16 | 172.5° | 177.7° |
| C10 | C09 | O17 | H20 | 8.3° | 60.0° |
| C08 | C09 | C10 | O21 | 142.8° | 145.5° |
| C09 | C08 | O24 | C23 | 121.1° | 119.8° |
| C09 | C08 | O24 | C01 | 118.0° | 120.4° |
| C08 | C09 | C10 | C11 | 37.4° | 34.4° |
| C09 | C08 | C23 | C01 | 120.5° | 120.5° |
| C09 | C08 | C01 | C02 | 48.8° | 52.4° |
| C09 | C08 | C01 | O07 | 172.7° | 178.3° |
| C09 | C08 | C01 | H8 | 69.8° | 63.4° |
| C09 | C08 | C23 | H13 | 180.0° | 179.6° |
| C09 | C08 | C23 | H14 | 60.0° | 59.5° |
| C09 | C08 | C23 | H15 | 60.0° | 60.5° |
| C08 | C09 | O17 | H20 | 133.5° | 178.7° |
| O21 | C10 | C11 | C02 | 172.7° | 177.7° |
| O21 | C10 | C11 | C16 | 7.3° | 2.4° |
| O21 | C10 | C09 | H9 | 100.0° | 94.8° |
| O24 | C08 | C23 | C01 | 118.9° | 119.8° |
| O24 | C08 | C01 | C02 | 169.4° | 172.4° |
| O24 | C08 | C01 | O07 | 66.7° | 58.2° |
| O24 | C08 | C01 | H8 | 50.8° | 56.6° |
| O24 | C08 | C09 | H9 | 58.4° | 59.0° |
| O24 | C08 | C23 | H13 | 59.4° | 59.9° |
| O24 | C08 | C23 | H14 | 60.6° | 60.2° |
| O24 | C08 | C23 | H15 | 179.4° | 179.8° |
| C08 | O24 | C25 | H16 | 180.0° | 61.1° |
| C08 | O24 | C25 | H17 | 60.0° | 58.9° |
| C08 | O24 | C25 | H18 | 60.0° | 178.9° |
| C10 | C11 | C02 | C01 | 0.1° | 5.5° |
| C10 | C11 | C02 | C16 | 180.0° | 179.9° |
| C10 | C11 | C02 | N03 | 179.9° | 170.8° |
| C10 | C11 | C16 | H5 | 180.0° | 144.9° |
| C10 | C11 | C16 | H6 | 60.0° | 25.0° |
| C10 | C11 | C16 | H7 | 60.0° | 95.0° |
| C11 | C10 | C09 | H9 | 79.7° | 85.2° |
| C23 | C08 | C01 | C02 | 74.5° | 67.8° |
| C23 | C08 | C01 | O07 | 49.4° | 61.6° |
| C23 | C08 | C01 | H8 | 166.9° | 176.4° |
| C23 | C08 | C09 | H9 | 175.2° | 178.7° |
| C08 | C23 | H13 | H14 | 120.0° | 120.0° |
| C08 | C23 | H13 | H15 | 120.0° | 119.9° |
| C08 | C23 | H14 | H15 | 120.0° | 119.9° |
| C08 | C01 | C02 | O07 | 123.5° | 125.5° |
| C08 | C01 | C02 | H8 | 118.3° | 115.3° |
| C08 | C01 | O07 | H8 | 116.6° | 114.4° |
| C08 | C01 | C02 | C11 | 22.4° | 20.3° |
| C08 | C01 | C02 | N03 | 157.3° | 163.6° |
| C08 | C01 | O07 | C06 | 142.0° | 173.3° |
| C01 | C08 | C09 | H9 | 61.2° | 61.1° |
| C01 | C08 | C23 | H13 | 59.5° | 59.9° |
| C01 | C08 | C23 | H14 | 179.5° | 180.0° |
| C01 | C08 | C23 | H15 | 60.5° | 60.0° |
| C02 | C01 | O07 | H8 | 117.7° | 119.3° |
| C01 | C02 | C11 | N03 | 179.7° | 176.4° |
| C01 | C02 | C11 | C16 | 179.9° | 174.5° |
| C02 | C01 | O07 | C06 | 92.3° | 47.0° |
| C01 | C02 | N03 | C04 | 12.9° | 37.6° |
| C01 | C02 | N03 | H19 | 167.1° | 142.4° |
| O07 | C01 | C02 | C11 | 145.9° | 145.8° |
| O07 | C01 | C02 | N03 | 33.9° | 38.1° |
| C01 | O07 | C06 | C15 | 107.3° | 145.8° |
| C01 | O07 | C06 | C05 | 71.9° | 36.7° |
| C11 | C02 | N03 | C04 | 167.3° | 146.1° |
| C02 | C11 | C16 | H5 | 0.0° | 35.1° |
| C02 | C11 | C16 | H6 | 120.0° | 155.1° |
| C02 | C11 | C16 | H7 | 119.9° | 84.9° |
| C11 | C02 | C01 | H8 | 95.9° | 95.0° |
| C11 | C02 | N03 | H19 | 12.7° | 34.0° |
| C16 | C11 | C02 | N03 | 0.2° | 9.1° |
| C11 | C16 | H5 | H6 | 120.0° | 120.0° |
| C11 | C16 | H5 | H7 | 120.0° | 120.1° |
| C11 | C16 | H6 | H7 | 120.0° | 120.0° |
| C18 | C15 | C06 | O07 | 0.7° | 4.9° |
| C18 | C15 | C06 | C14 | 179.9° | 179.7° |
| C18 | C15 | C14 | O19 | 0.0° | 0.4° |
| C18 | C15 | C06 | C05 | 179.8° | 177.4° |
| C18 | C15 | C14 | C13 | 180.0° | 179.7° |
| C15 | C18 | H2 | H3 | 120.0° | 120.0° |
| C15 | C18 | H2 | H4 | 120.0° | 120.0° |
| C15 | C18 | H3 | H4 | 120.0° | 120.0° |
| C02 | N03 | C04 | H19 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 0.7° | 32.8° |
| C02 | N03 | C04 | O22 | 179.4° | 147.2° |
| N03 | C02 | C01 | H8 | 84.4° | 81.2° |
| O07 | C06 | C15 | C05 | 179.1° | 177.7° |
| O07 | C06 | C15 | C14 | 179.5° | 174.8° |
| O07 | C06 | C05 | C04 | 1.2° | 6.1° |
| O07 | C06 | C05 | C12 | 179.5° | 173.1° |
| C06 | O07 | C01 | H8 | 25.4° | 72.4° |
| C06 | C15 | C14 | O19 | 179.9° | 179.8° |
| C06 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C06 | C05 | C04 | 179.7° | 176.4° |
| C15 | C06 | C05 | C12 | 0.4° | 4.4° |
| C06 | C15 | C18 | H2 | 90.0° | 90.1° |
| C06 | C15 | C18 | H3 | 150.1° | 150.0° |
| C06 | C15 | C18 | H4 | 30.1° | 30.0° |
| C15 | C14 | O19 | C13 | 180.0° | 179.9° |
| C14 | C15 | C06 | C05 | 0.3° | 2.8° |
| C15 | C14 | C13 | C12 | 0.0° | 1.4° |
| C15 | C14 | C13 | H1 | 180.0° | 178.6° |
| C14 | C15 | C18 | H2 | 89.9° | 89.7° |
| C14 | C15 | C18 | H3 | 30.1° | 30.3° |
| C14 | C15 | C18 | H4 | 150.0° | 150.3° |
| C15 | C14 | O19 | H21 | 180.0° | 90.1° |
| O19 | C14 | C13 | C12 | 179.9° | 178.5° |
| O19 | C14 | C13 | H1 | 0.0° | 1.6° |
| C06 | C05 | C04 | N03 | 31.0° | 17.3° |
| C06 | C05 | C04 | C12 | 179.2° | 179.2° |
| C06 | C05 | C12 | C13 | 0.3° | 3.2° |
| C06 | C05 | C04 | O22 | 147.6° | 162.8° |
| C06 | C05 | C12 | C20 | 179.8° | 176.9° |
| C14 | C13 | C12 | C05 | 0.1° | 0.3° |
| C14 | C13 | C12 | H1 | 180.0° | 179.9° |
| C14 | C13 | C12 | C20 | 180.0° | 179.8° |
| C13 | C14 | O19 | H21 | 0.0° | 90.0° |
| N03 | C04 | C05 | O22 | 178.6° | 180.0° |
| N03 | C04 | C05 | C12 | 149.8° | 163.6° |
| C04 | C05 | C12 | C13 | 179.6° | 177.6° |
| C04 | C05 | C12 | C20 | 0.5° | 2.3° |
| C05 | C04 | N03 | H19 | 179.3° | 147.2° |
| C05 | C12 | C13 | C20 | 179.9° | 179.9° |
| C12 | C05 | C04 | O22 | 31.7° | 16.4° |
| C05 | C12 | C13 | H1 | 179.9° | 179.8° |
| C05 | C12 | C20 | H10 | 89.9° | 82.2° |
| C05 | C12 | C20 | H11 | 150.1° | 37.7° |
| C05 | C12 | C20 | H12 | 30.1° | 157.7° |
| C13 | C12 | C20 | H10 | 90.0° | 97.9° |
| C13 | C12 | C20 | H11 | 30.0° | 142.2° |
| C13 | C12 | C20 | H12 | 150.0° | 22.2° |
| O22 | C04 | N03 | H19 | 0.6° | 32.8° |
| C20 | C12 | C13 | H1 | 0.0° | 0.1° |
| C12 | C20 | H10 | H11 | 120.0° | 120.0° |
| C12 | C20 | H10 | H12 | 120.0° | 120.1° |
| C12 | C20 | H11 | H12 | 120.0° | 120.0° |
| H2 | C18 | H3 | H4 | 120.0° | 120.0° |
| H5 | C16 | H6 | H7 | 120.0° | 120.0° |
| H9 | C09 | O17 | H20 | 108.8° | 60.7° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
