A1APS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C16 | sing | 1.42Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.52Å | |
| S11 | C12 | sing | 1.76Å | 1.70Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C12 | N23 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | C09 | doub | 1.34Å | 1.41Å | Aromatic |
| N23 | C09 | sing | 1.31Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| N03 | C04 | sing | 1.47Å | 1.46Å | |
| 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 | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| 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 | |
| N03 | H13 | sing | 0.97Å | 1.00Å | |
| O06 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 119.8° | 120.9° |
| C19 | C18 | C17 | 120.1° | 121.0° |
| C19 | C18 | H11 | 120.0° | 119.5° |
| C18 | C19 | H12 | 120.1° | 119.5° |
| C19 | C20 | C21 | 120.1° | 119.7° |
| C19 | C20 | H4 | 120.0° | 120.2° |
| C20 | C19 | H12 | 120.1° | 119.6° |
| C18 | C17 | C16 | 119.9° | 119.7° |
| C18 | C17 | H3 | 120.0° | 120.1° |
| C17 | C18 | H11 | 120.0° | 119.5° |
| C20 | C21 | C16 | 120.0° | 119.4° |
| C20 | C21 | C22 | 120.1° | 121.1° |
| C21 | C20 | H4 | 119.9° | 120.1° |
| C17 | C16 | C21 | 120.1° | 119.3° |
| C17 | C16 | C15 | 119.8° | 121.1° |
| C16 | C17 | H3 | 120.1° | 120.1° |
| C16 | C21 | C22 | 120.0° | 119.5° |
| C21 | C16 | C15 | 120.1° | 119.7° |
| C21 | C22 | C13 | 119.7° | 119.4° |
| C21 | C22 | H5 | 120.1° | 120.3° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C16 | C15 | H2 | 120.1° | 120.0° |
| C22 | C13 | C14 | 120.4° | 120.5° |
| C22 | C13 | C12 | 120.2° | 119.8° |
| C13 | C22 | H5 | 120.1° | 120.3° |
| C15 | C14 | C13 | 120.1° | 120.9° |
| C14 | C15 | H2 | 120.1° | 120.0° |
| C15 | C14 | H10 | 120.0° | 119.5° |
| C14 | C13 | C12 | 119.4° | 119.7° |
| C13 | C14 | H10 | 120.0° | 119.6° |
| C13 | C12 | S11 | 126.8° | 125.5° |
| C13 | C12 | N23 | 126.5° | 125.5° |
| C12 | S11 | C10 | 97.5° | 89.8° |
| S11 | C12 | N23 | 106.7° | 109.0° |
| S11 | C10 | C09 | 104.8° | 108.2° |
| S11 | C10 | H1 | 127.6° | 125.9° |
| C12 | N23 | C09 | 116.4° | 117.0° |
| C10 | C09 | N23 | 114.6° | 115.9° |
| C10 | C09 | C08 | 122.2° | 122.1° |
| C09 | C10 | H1 | 127.6° | 125.9° |
| N23 | C09 | C08 | 123.1° | 122.1° |
| C09 | C08 | C02 | 115.2° | 109.4° |
| C09 | C08 | H8 | 108.0° | 109.5° |
| C09 | C08 | H9 | 108.1° | 109.4° |
| C08 | C02 | N03 | 118.2° | 120.0° |
| C08 | C02 | O01 | 119.1° | 120.0° |
| C02 | C08 | H8 | 108.0° | 109.5° |
| C02 | C08 | H9 | 108.0° | 109.5° |
| N03 | C02 | O01 | 122.7° | 120.0° |
| C02 | N03 | C04 | 121.9° | 120.0° |
| C02 | N03 | H13 | 119.0° | 120.0° |
| N03 | C04 | C05 | 107.2° | 109.5° |
| N03 | C04 | H6 | 110.0° | 109.5° |
| N03 | C04 | H7 | 110.1° | 109.5° |
| C04 | N03 | H13 | 119.0° | 120.0° |
| C04 | C05 | O07 | 120.0° | 120.0° |
| C04 | C05 | O06 | 120.4° | 120.0° |
| C05 | C04 | H6 | 110.0° | 109.5° |
| C05 | C04 | H7 | 110.0° | 109.5° |
| O07 | C05 | O06 | 119.7° | 120.0° |
| C05 | O06 | H14 | 109.5° | 117.0° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.1° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H3 | 179.7° | 180.0° |
| C18 | C19 | C20 | H4 | 179.6° | 180.0° |
| C20 | C19 | C18 | C17 | 0.5° | 0.1° |
| C19 | C20 | C21 | H4 | 180.0° | 179.9° |
| C19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C19 | C20 | C21 | C22 | 180.0° | 179.2° |
| C20 | C19 | C18 | H11 | 179.5° | 179.9° |
| C18 | C17 | C16 | H3 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 0.0° | 0.0° |
| C18 | C17 | C16 | C15 | 180.0° | 180.0° |
| C17 | C18 | C19 | H12 | 179.5° | 180.0° |
| C20 | C21 | C16 | C17 | 0.1° | 0.0° |
| C20 | C21 | C16 | C22 | 179.9° | 179.2° |
| C20 | C21 | C16 | C15 | 179.9° | 180.0° |
| C20 | C21 | C22 | C13 | 179.5° | 179.7° |
| C20 | C21 | C22 | H5 | 0.5° | 0.3° |
| C21 | C20 | C19 | H12 | 179.6° | 180.0° |
| C17 | C16 | C21 | C15 | 180.0° | 180.0° |
| C17 | C16 | C21 | C22 | 179.7° | 179.2° |
| C17 | C16 | C15 | C14 | 179.4° | 179.5° |
| C17 | C16 | C15 | H2 | 0.5° | 0.5° |
| C16 | C17 | C18 | H11 | 179.7° | 180.0° |
| C16 | C21 | C22 | C13 | 0.6° | 0.5° |
| C21 | C16 | C15 | C14 | 0.5° | 0.5° |
| C21 | C16 | C15 | H2 | 179.5° | 179.5° |
| C21 | C16 | C17 | H3 | 179.9° | 179.9° |
| C16 | C21 | C20 | H4 | 179.9° | 179.9° |
| C16 | C21 | C22 | H5 | 179.4° | 179.5° |
| C22 | C21 | C16 | C15 | 0.3° | 0.8° |
| C21 | C22 | C13 | H5 | 180.0° | 179.9° |
| C21 | C22 | C13 | C14 | 0.2° | 0.0° |
| C21 | C22 | C13 | C12 | 179.4° | 179.7° |
| C22 | C21 | C20 | H4 | 0.0° | 0.9° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.0° | 0.1° |
| C15 | C16 | C17 | H3 | 0.1° | 0.0° |
| C16 | C15 | C14 | H10 | 179.0° | 180.0° |
| C22 | C13 | C14 | C15 | 0.7° | 0.4° |
| C22 | C13 | C14 | C12 | 179.6° | 179.7° |
| C22 | C13 | C12 | S11 | 3.2° | 0.1° |
| C22 | C13 | C12 | N23 | 177.0° | 179.8° |
| C22 | C13 | C14 | H10 | 179.4° | 179.7° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.7° | 180.0° |
| C14 | C13 | C12 | S11 | 177.2° | 179.7° |
| C14 | C13 | C12 | N23 | 2.6° | 0.1° |
| C13 | C14 | C15 | H2 | 179.0° | 179.9° |
| C14 | C13 | C22 | H5 | 179.8° | 179.9° |
| C13 | C12 | S11 | N23 | 179.8° | 179.9° |
| C13 | C12 | S11 | C10 | 179.6° | 179.9° |
| C13 | C12 | N23 | C09 | 179.5° | 180.0° |
| C12 | C13 | C22 | H5 | 0.6° | 0.3° |
| C12 | C13 | C14 | H10 | 0.2° | 0.0° |
| C12 | S11 | C10 | C09 | 0.4° | 0.3° |
| S11 | C12 | N23 | C09 | 0.6° | 0.2° |
| C12 | S11 | C10 | H1 | 179.6° | 180.0° |
| C10 | S11 | C12 | N23 | 0.6° | 0.3° |
| S11 | C10 | C09 | H1 | 180.0° | 179.7° |
| S11 | C10 | C09 | N23 | 0.1° | 0.3° |
| S11 | C10 | C09 | C08 | 178.7° | 179.7° |
| C12 | N23 | C09 | C10 | 0.4° | 0.1° |
| C12 | N23 | C09 | C08 | 179.2° | 180.0° |
| C10 | C09 | N23 | C08 | 178.8° | 180.0° |
| C10 | C09 | C08 | C02 | 129.8° | 125.0° |
| C10 | C09 | C08 | H8 | 8.9° | 5.0° |
| C10 | C09 | C08 | H9 | 109.4° | 115.0° |
| N23 | C09 | C08 | C02 | 51.5° | 55.0° |
| N23 | C09 | C10 | H1 | 179.9° | 180.0° |
| N23 | C09 | C08 | H8 | 172.4° | 175.0° |
| N23 | C09 | C08 | H9 | 69.3° | 65.0° |
| C09 | C08 | C02 | H8 | 120.8° | 120.0° |
| C09 | C08 | C02 | H9 | 120.9° | 119.9° |
| C09 | C08 | C02 | N03 | 14.1° | 180.0° |
| C09 | C08 | C02 | O01 | 167.0° | 0.1° |
| C08 | C09 | C10 | H1 | 1.3° | 0.0° |
| C09 | C08 | H8 | H9 | 117.4° | 120.0° |
| C08 | C02 | N03 | O01 | 178.8° | 179.9° |
| C08 | C02 | N03 | C04 | 179.1° | 180.0° |
| C02 | C08 | H8 | H9 | 117.4° | 120.0° |
| C08 | C02 | N03 | H13 | 0.9° | 0.1° |
| C02 | N03 | C04 | H13 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 98.9° | 180.0° |
| C02 | N03 | C04 | H6 | 20.7° | 60.0° |
| C02 | N03 | C04 | H7 | 141.4° | 60.0° |
| N03 | C02 | C08 | H8 | 134.9° | 60.0° |
| N03 | C02 | C08 | H9 | 106.8° | 60.1° |
| O01 | C02 | N03 | C04 | 2.1° | 0.0° |
| O01 | C02 | C08 | H8 | 46.2° | 120.0° |
| O01 | C02 | C08 | H9 | 72.1° | 120.0° |
| O01 | C02 | N03 | H13 | 177.9° | 180.0° |
| N03 | C04 | C05 | H6 | 119.6° | 120.0° |
| N03 | C04 | C05 | H7 | 119.7° | 120.0° |
| N03 | C04 | C05 | O07 | 1.8° | 0.0° |
| N03 | C04 | C05 | O06 | 178.6° | 180.0° |
| N03 | C04 | H6 | H7 | 121.1° | 120.0° |
| C04 | C05 | O07 | O06 | 179.6° | 180.0° |
| C05 | C04 | H6 | H7 | 121.0° | 120.0° |
| C05 | C04 | N03 | H13 | 81.1° | 0.0° |
| C04 | C05 | O06 | H14 | 179.6° | 180.0° |
| O07 | C05 | C04 | H6 | 121.4° | 120.0° |
| O07 | C05 | C04 | H7 | 117.9° | 120.0° |
| O07 | C05 | O06 | H14 | 0.0° | 0.0° |
| O06 | C05 | C04 | H6 | 59.0° | 60.0° |
| O06 | C05 | C04 | H7 | 61.7° | 60.0° |
| H2 | C15 | C14 | H10 | 1.0° | 0.0° |
| H3 | C17 | C18 | H11 | 0.3° | 0.0° |
| H4 | C20 | C19 | H12 | 0.4° | 0.1° |
| H6 | C04 | N03 | H13 | 159.3° | 120.0° |
| H7 | C04 | N03 | H13 | 38.5° | 120.0° |
| H11 | C18 | C19 | H12 | 0.5° | 0.0° |
