A1APT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O24 | sing | 1.43Å | 1.40Å | |
| O24 | C23 | sing | 1.43Å | 1.40Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | O21 | sing | 1.43Å | 1.39Å | |
| O21 | C20 | sing | 1.36Å | 1.40Å | |
| C20 | C26 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C26 | C16 | sing | 1.42Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C27 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.51Å | |
| S11 | C12 | sing | 1.76Å | 1.70Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C12 | N28 | doub | 1.30Å | 1.33Å | Aromatic |
| N28 | C09 | sing | 1.31Å | 1.36Å | Aromatic |
| C10 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N03 | sing | 1.35Å | 1.43Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| N03 | C04 | sing | 1.46Å | 1.45Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| O07 | C05 | doub | 1.21Å | 1.26Å | |
| C05 | O06 | sing | 1.34Å | 1.26Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| N03 | H19 | sing | 0.97Å | 1.00Å | |
| O06 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O24 | C23 | 113.7° | 114.0° |
| O24 | C25 | H15 | 109.5° | 109.5° |
| O24 | C25 | H16 | 109.4° | 109.5° |
| O24 | C25 | H17 | 109.5° | 109.5° |
| O24 | C23 | C22 | 107.5° | 109.5° |
| O24 | C23 | H13 | 110.0° | 109.5° |
| O24 | C23 | H14 | 110.0° | 109.4° |
| C18 | C19 | C20 | 119.1° | 120.7° |
| C19 | C18 | C17 | 120.4° | 121.1° |
| C19 | C18 | H11 | 119.8° | 119.5° |
| C18 | C19 | H12 | 120.4° | 119.7° |
| C19 | C20 | O21 | 122.2° | 120.3° |
| C19 | C20 | C26 | 120.5° | 119.4° |
| C20 | C19 | H12 | 120.5° | 119.6° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C18 | C17 | H3 | 120.0° | 120.0° |
| C17 | C18 | H11 | 119.8° | 119.4° |
| C23 | C22 | O21 | 105.0° | 109.5° |
| C23 | C22 | H4 | 110.6° | 109.5° |
| C23 | C22 | H5 | 110.6° | 109.4° |
| C22 | C23 | H13 | 110.0° | 109.5° |
| C22 | C23 | H14 | 110.0° | 109.5° |
| C22 | O21 | C20 | 115.7° | 117.0° |
| O21 | C22 | H4 | 110.6° | 109.5° |
| O21 | C22 | H5 | 110.6° | 109.4° |
| O21 | C20 | C26 | 117.3° | 120.3° |
| C20 | C26 | C16 | 120.5° | 119.4° |
| C20 | C26 | C27 | 118.7° | 121.1° |
| C17 | C16 | C26 | 119.6° | 119.4° |
| C17 | C16 | C15 | 120.5° | 121.0° |
| C16 | C17 | H3 | 120.0° | 120.0° |
| C16 | C26 | C27 | 120.8° | 119.5° |
| C26 | C16 | C15 | 119.9° | 119.7° |
| C26 | C27 | C13 | 118.8° | 119.4° |
| C26 | C27 | H18 | 120.6° | 120.3° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C16 | C15 | H2 | 120.2° | 120.0° |
| C27 | C13 | C14 | 121.1° | 120.5° |
| C27 | C13 | C12 | 119.9° | 119.7° |
| C13 | C27 | H18 | 120.6° | 120.3° |
| C15 | C14 | C13 | 119.9° | 120.8° |
| C14 | C15 | H2 | 120.2° | 119.9° |
| C15 | C14 | H10 | 120.1° | 119.6° |
| C14 | C13 | C12 | 119.0° | 119.8° |
| C13 | C14 | H10 | 120.0° | 119.6° |
| C13 | C12 | S11 | 127.1° | 125.5° |
| C13 | C12 | N28 | 124.7° | 125.4° |
| C12 | S11 | C10 | 96.0° | 89.8° |
| S11 | C12 | N28 | 108.2° | 109.1° |
| S11 | C10 | C09 | 105.7° | 108.3° |
| S11 | C10 | H1 | 127.1° | 125.9° |
| C12 | N28 | C09 | 115.7° | 117.0° |
| N28 | C09 | C10 | 114.5° | 115.8° |
| N28 | C09 | C08 | 122.2° | 122.1° |
| C10 | C09 | C08 | 123.3° | 122.1° |
| C09 | C10 | H1 | 127.1° | 125.9° |
| C09 | C08 | C02 | 115.5° | 109.5° |
| C09 | C08 | H8 | 108.0° | 109.5° |
| C09 | C08 | H9 | 107.9° | 109.4° |
| C08 | C02 | N03 | 118.6° | 120.0° |
| C08 | C02 | O01 | 120.9° | 120.0° |
| C02 | C08 | H8 | 107.9° | 109.5° |
| C02 | C08 | H9 | 108.0° | 109.4° |
| N03 | C02 | O01 | 120.4° | 120.0° |
| C02 | N03 | C04 | 120.9° | 120.0° |
| C02 | N03 | H19 | 119.5° | 120.0° |
| N03 | C04 | C05 | 107.8° | 109.5° |
| N03 | C04 | H6 | 109.9° | 109.5° |
| N03 | C04 | H7 | 109.9° | 109.4° |
| C04 | N03 | H19 | 119.6° | 120.0° |
| C04 | C05 | O07 | 120.8° | 120.0° |
| C04 | C05 | O06 | 118.9° | 120.0° |
| C05 | C04 | H6 | 109.9° | 109.5° |
| C05 | C04 | H7 | 109.9° | 109.4° |
| O07 | C05 | O06 | 120.3° | 120.0° |
| C05 | O06 | H20 | 109.5° | 117.1° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.4° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
| H15 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O24 | C23 | C22 | 67.2° | 180.0° |
| C25 | O24 | C23 | H13 | 52.5° | 60.0° |
| C25 | O24 | C23 | H14 | 173.1° | 60.0° |
| O24 | C25 | H15 | H16 | 120.0° | 120.0° |
| O24 | C25 | H15 | H17 | 120.0° | 120.0° |
| O24 | C25 | H16 | H17 | 120.0° | 120.0° |
| O24 | C23 | C22 | H13 | 119.7° | 120.0° |
| O24 | C23 | C22 | H14 | 119.7° | 120.0° |
| O24 | C23 | C22 | O21 | 56.8° | 65.0° |
| O24 | C23 | C22 | H4 | 62.5° | 175.0° |
| O24 | C23 | C22 | H5 | 176.1° | 55.0° |
| O24 | C23 | H13 | H14 | 120.9° | 120.0° |
| C23 | O24 | C25 | H15 | 180.0° | 179.9° |
| C23 | O24 | C25 | H16 | 60.0° | 60.0° |
| C23 | O24 | C25 | H17 | 60.0° | 60.0° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.7° | 180.0° |
| C18 | C19 | C20 | C26 | 0.5° | 0.1° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C17 | H3 | 179.6° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C20 | O21 | C22 | 15.7° | 0.1° |
| C19 | C20 | O21 | C26 | 179.3° | 179.9° |
| C19 | C20 | C26 | C16 | 0.8° | 0.1° |
| C19 | C20 | C26 | C27 | 179.7° | 179.2° |
| C20 | C19 | C18 | H11 | 179.9° | 179.9° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C26 | 0.1° | 0.0° |
| C18 | C17 | C16 | C15 | 179.4° | 180.0° |
| C17 | C18 | C19 | H12 | 179.9° | 180.0° |
| C23 | C22 | O21 | H4 | 119.3° | 120.0° |
| C23 | C22 | O21 | H5 | 119.3° | 119.9° |
| C23 | C22 | O21 | C20 | 174.2° | 180.0° |
| C23 | C22 | H4 | H5 | 122.0° | 120.0° |
| C22 | C23 | H13 | H14 | 120.9° | 120.0° |
| C22 | O21 | C20 | C26 | 165.0° | 179.9° |
| O21 | C22 | H4 | H5 | 122.1° | 120.0° |
| O21 | C22 | C23 | H13 | 176.5° | 175.0° |
| O21 | C22 | C23 | H14 | 62.9° | 55.0° |
| O21 | C20 | C26 | C16 | 179.9° | 180.0° |
| O21 | C20 | C26 | C27 | 1.0° | 0.9° |
| C20 | O21 | C22 | H4 | 66.5° | 60.0° |
| C20 | O21 | C22 | H5 | 54.9° | 60.0° |
| O21 | C20 | C19 | H12 | 0.2° | 0.1° |
| C20 | C26 | C16 | C17 | 0.5° | 0.1° |
| C20 | C26 | C16 | C27 | 178.9° | 179.1° |
| C20 | C26 | C16 | C15 | 178.9° | 180.0° |
| C20 | C26 | C27 | C13 | 179.2° | 179.6° |
| C26 | C20 | C19 | H12 | 179.5° | 180.0° |
| C20 | C26 | C27 | H18 | 0.8° | 0.3° |
| C17 | C16 | C26 | C15 | 179.3° | 180.0° |
| C17 | C16 | C26 | C27 | 179.4° | 179.2° |
| C17 | C16 | C15 | C14 | 179.6° | 179.4° |
| C17 | C16 | C15 | H2 | 0.4° | 0.5° |
| C16 | C17 | C18 | H11 | 179.6° | 180.0° |
| C16 | C26 | C27 | C13 | 0.3° | 0.5° |
| C26 | C16 | C15 | C14 | 0.2° | 0.6° |
| C26 | C16 | C15 | H2 | 179.8° | 179.5° |
| C26 | C16 | C17 | H3 | 179.9° | 180.0° |
| C16 | C26 | C27 | H18 | 179.7° | 179.4° |
| C27 | C26 | C16 | C15 | 0.0° | 0.8° |
| C26 | C27 | C13 | H18 | 180.0° | 180.0° |
| C26 | C27 | C13 | C14 | 0.4° | 0.0° |
| C26 | C27 | C13 | C12 | 179.7° | 179.8° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | H3 | 0.6° | 0.0° |
| C16 | C15 | C14 | H10 | 179.9° | 180.0° |
| C27 | C13 | C14 | C15 | 0.2° | 0.2° |
| C27 | C13 | C14 | C12 | 179.9° | 179.8° |
| C27 | C13 | C12 | S11 | 7.7° | 0.0° |
| C27 | C13 | C12 | N28 | 173.1° | 179.7° |
| C27 | C13 | C14 | H10 | 179.7° | 179.7° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | C13 | C12 | S11 | 172.4° | 179.7° |
| C14 | C13 | C12 | N28 | 6.7° | 0.1° |
| C13 | C14 | C15 | H2 | 179.9° | 180.0° |
| C14 | C13 | C27 | H18 | 179.6° | 180.0° |
| C13 | C12 | S11 | N28 | 179.2° | 179.7° |
| C13 | C12 | S11 | C10 | 179.6° | 180.0° |
| C13 | C12 | N28 | C09 | 179.9° | 180.0° |
| C12 | C13 | C14 | H10 | 0.1° | 0.1° |
| C12 | C13 | C27 | H18 | 0.3° | 0.3° |
| S11 | C12 | N28 | C09 | 0.9° | 0.3° |
| C12 | S11 | C10 | C09 | 0.2° | 0.3° |
| C12 | S11 | C10 | H1 | 179.8° | 180.0° |
| C10 | S11 | C12 | N28 | 0.4° | 0.3° |
| S11 | C10 | C09 | N28 | 0.7° | 0.2° |
| S11 | C10 | C09 | H1 | 180.0° | 179.7° |
| S11 | C10 | C09 | C08 | 179.1° | 179.7° |
| C12 | N28 | C09 | C10 | 1.1° | 0.0° |
| C12 | N28 | C09 | C08 | 179.5° | 180.0° |
| N28 | C09 | C10 | C08 | 178.4° | 180.0° |
| N28 | C09 | C08 | C02 | 57.7° | 54.9° |
| N28 | C09 | C10 | H1 | 179.3° | 179.9° |
| N28 | C09 | C08 | H8 | 178.5° | 174.9° |
| N28 | C09 | C08 | H9 | 63.2° | 65.0° |
| C10 | C09 | C08 | C02 | 124.1° | 125.0° |
| C10 | C09 | C08 | H8 | 3.2° | 5.0° |
| C10 | C09 | C08 | H9 | 115.0° | 115.0° |
| C09 | C08 | C02 | H8 | 120.9° | 120.0° |
| C09 | C08 | C02 | H9 | 120.9° | 119.9° |
| C09 | C08 | C02 | N03 | 20.0° | 180.0° |
| C09 | C08 | C02 | O01 | 159.7° | 0.1° |
| C08 | C09 | C10 | H1 | 0.9° | 0.0° |
| C09 | C08 | H8 | H9 | 117.3° | 120.0° |
| C08 | C02 | N03 | O01 | 179.7° | 179.9° |
| C08 | C02 | N03 | C04 | 179.6° | 180.0° |
| C02 | C08 | H8 | H9 | 117.3° | 120.0° |
| C08 | C02 | N03 | H19 | 0.4° | 0.1° |
| C02 | N03 | C04 | H19 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 103.1° | 180.0° |
| C02 | N03 | C04 | H6 | 16.7° | 60.0° |
| C02 | N03 | C04 | H7 | 137.2° | 60.1° |
| N03 | C02 | C08 | H8 | 140.9° | 60.0° |
| N03 | C02 | C08 | H9 | 100.9° | 60.1° |
| O01 | C02 | N03 | C04 | 0.1° | 0.1° |
| O01 | C02 | C08 | H8 | 38.8° | 120.0° |
| O01 | C02 | C08 | H9 | 79.4° | 120.0° |
| O01 | C02 | N03 | H19 | 179.9° | 180.0° |
| N03 | C04 | C05 | H6 | 119.7° | 120.0° |
| N03 | C04 | C05 | H7 | 119.8° | 119.9° |
| N03 | C04 | C05 | O07 | 0.9° | 0.1° |
| N03 | C04 | C05 | O06 | 179.9° | 180.0° |
| N03 | C04 | H6 | H7 | 120.8° | 120.0° |
| C04 | C05 | O07 | O06 | 179.2° | 180.0° |
| C05 | C04 | H6 | H7 | 120.8° | 120.0° |
| C05 | C04 | N03 | H19 | 76.9° | 0.1° |
| C04 | C05 | O06 | H20 | 179.2° | 180.0° |
| O07 | C05 | C04 | H6 | 120.6° | 120.0° |
| O07 | C05 | C04 | H7 | 118.8° | 120.0° |
| O07 | C05 | O06 | H20 | 0.0° | 0.0° |
| O06 | C05 | C04 | H6 | 60.2° | 60.0° |
| O06 | C05 | C04 | H7 | 60.3° | 60.1° |
| H2 | C15 | C14 | H10 | 0.1° | 0.1° |
| H3 | C17 | C18 | H11 | 0.4° | 0.0° |
| H4 | C22 | C23 | H13 | 57.2° | 55.0° |
| H4 | C22 | C23 | H14 | 177.8° | 65.0° |
| H5 | C22 | C23 | H13 | 64.2° | 65.0° |
| H5 | C22 | C23 | H14 | 56.4° | 174.9° |
| H6 | C04 | N03 | H19 | 163.4° | 119.9° |
| H7 | C04 | N03 | H19 | 42.9° | 120.0° |
| H11 | C18 | C19 | H12 | 0.0° | 0.0° |
| H15 | C25 | H16 | H17 | 120.0° | 120.0° |
