PQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.36Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | N6 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | C14 | sing | 1.47Å | 1.45Å | |
| C4 | N5 | doub | 1.30Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| N5 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| N6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | F11 | sing | 1.35Å | 1.34Å | |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | O21 | sing | 1.36Å | 1.37Å | |
| C20 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C27 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C24 | N25 | sing | 1.47Å | 1.47Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| N25 | C26 | sing | 1.47Å | 1.47Å | |
| N25 | H25 | sing | 1.01Å | 1.02Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 105.5° | 120.0° |
| C2 | N1 | HN12 | 128.6° | 120.1° |
| N1 | C2 | C3 | 128.6° | 126.4° |
| N1 | C2 | N6 | 124.4° | 126.5° |
| HN11 | N1 | HN12 | 105.6° | 120.0° |
| C3 | C2 | N6 | 107.0° | 107.1° |
| C2 | C3 | C4 | 104.3° | 106.9° |
| C2 | C3 | C14 | 123.5° | 126.6° |
| C2 | N6 | N5 | 111.0° | 108.5° |
| C2 | N6 | C7 | 127.8° | 125.7° |
| C4 | C3 | C14 | 132.2° | 126.5° |
| C3 | C4 | N5 | 112.9° | 108.3° |
| C3 | C4 | H4 | 125.9° | 125.9° |
| C3 | C14 | O15 | 120.2° | 120.0° |
| C3 | C14 | C16 | 120.9° | 120.0° |
| N5 | C4 | H4 | 121.2° | 125.9° |
| C4 | N5 | N6 | 104.8° | 109.3° |
| N5 | N6 | C7 | 121.0° | 125.8° |
| N6 | C7 | C8 | 126.5° | 120.0° |
| N6 | C7 | C13 | 113.8° | 120.1° |
| C8 | C7 | C13 | 119.7° | 119.9° |
| C7 | C8 | C9 | 119.2° | 120.0° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C7 | C13 | C12 | 120.6° | 120.0° |
| C7 | C13 | H13 | 120.4° | 120.0° |
| C9 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C10 | F11 | 119.7° | 119.9° |
| C9 | C10 | C12 | 121.0° | 120.1° |
| F11 | C10 | C12 | 119.3° | 120.0° |
| C10 | C12 | C13 | 118.9° | 120.0° |
| C10 | C12 | H12 | 120.5° | 120.0° |
| C13 | C12 | H12 | 120.6° | 120.0° |
| C12 | C13 | H13 | 118.9° | 120.0° |
| O15 | C14 | C16 | 118.9° | 120.0° |
| C14 | C16 | C17 | 121.3° | 120.1° |
| C14 | C16 | C28 | 118.4° | 120.1° |
| C17 | C16 | C28 | 120.3° | 119.7° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C16 | C28 | C20 | 119.2° | 119.8° |
| C16 | C28 | H28 | 120.7° | 120.1° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.2° |
| C17 | C18 | H18 | 120.4° | 119.9° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C18 | C19 | C20 | 120.6° | 120.2° |
| C18 | C19 | H19 | 119.6° | 119.9° |
| C20 | C19 | H19 | 119.8° | 119.9° |
| C19 | C20 | O21 | 116.0° | 120.0° |
| C19 | C20 | C28 | 120.4° | 120.0° |
| O21 | C20 | C28 | 123.6° | 120.0° |
| C20 | O21 | C22 | 114.1° | 106.8° |
| C20 | C28 | H28 | 120.1° | 120.1° |
| O21 | C22 | C23 | 108.1° | 109.6° |
| O21 | C22 | C27 | 108.7° | 109.5° |
| O21 | C22 | H22 | 111.9° | 109.6° |
| C23 | C22 | C27 | 112.2° | 108.9° |
| C23 | C22 | H22 | 108.3° | 109.6° |
| C22 | C23 | C24 | 112.8° | 109.2° |
| C22 | C23 | H231 | 111.0° | 109.5° |
| C22 | C23 | H232 | 111.0° | 109.5° |
| C27 | C22 | H22 | 107.7° | 109.7° |
| C22 | C27 | C26 | 114.2° | 109.2° |
| C22 | C27 | H271 | 110.5° | 109.6° |
| C22 | C27 | H272 | 110.5° | 109.5° |
| C24 | C23 | H231 | 111.0° | 109.5° |
| C24 | C23 | H232 | 111.0° | 109.6° |
| C23 | C24 | N25 | 114.2° | 109.8° |
| C23 | C24 | H241 | 110.5° | 109.4° |
| C23 | C24 | H242 | 110.5° | 109.4° |
| H231 | C23 | H232 | 99.4° | 109.5° |
| N25 | C24 | H241 | 110.5° | 109.4° |
| N25 | C24 | H242 | 110.5° | 109.4° |
| C24 | N25 | C26 | 114.1° | 107.3° |
| C24 | N25 | H25 | 110.5° | 106.7° |
| H241 | C24 | H242 | 99.8° | 109.4° |
| C26 | N25 | H25 | 110.5° | 106.6° |
| N25 | C26 | C27 | 112.8° | 109.7° |
| N25 | C26 | H261 | 111.0° | 109.4° |
| N25 | C26 | H262 | 111.0° | 109.4° |
| C27 | C26 | H261 | 111.0° | 109.4° |
| C27 | C26 | H262 | 111.0° | 109.5° |
| C26 | C27 | H271 | 110.5° | 109.5° |
| C26 | C27 | H272 | 110.5° | 109.4° |
| H261 | C26 | H262 | 99.3° | 109.4° |
| H271 | C27 | H272 | 99.8° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 138.6° | 179.7° |
| N1 | C2 | C3 | N6 | 178.9° | 179.8° |
| N1 | C2 | C3 | C4 | 179.6° | 179.8° |
| N1 | C2 | C3 | C14 | 0.8° | 0.3° |
| N1 | C2 | N6 | N5 | 179.8° | 180.0° |
| N1 | C2 | N6 | C7 | 4.5° | 0.0° |
| HN11 | N1 | C2 | C3 | 54.7° | 179.7° |
| HN11 | N1 | C2 | N6 | 126.5° | 0.0° |
| HN12 | N1 | C2 | C3 | 180.0° | 0.5° |
| HN12 | N1 | C2 | N6 | 1.2° | 179.7° |
| C2 | C3 | C4 | C14 | 179.6° | 179.6° |
| C2 | C3 | C4 | N5 | 0.1° | 0.4° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | N6 | N5 | 1.2° | 0.3° |
| C3 | C2 | N6 | C7 | 176.5° | 179.8° |
| C2 | C3 | C14 | O15 | 13.0° | 5.9° |
| C2 | C3 | C14 | C16 | 168.4° | 174.1° |
| N6 | C2 | C3 | C4 | 0.6° | 0.4° |
| N6 | C2 | C3 | C14 | 179.8° | 180.0° |
| C2 | N6 | N5 | C4 | 1.3° | 0.0° |
| C2 | N6 | N5 | C7 | 175.6° | 180.0° |
| C2 | N6 | C7 | C8 | 111.6° | 140.3° |
| C2 | N6 | C7 | C13 | 67.6° | 40.0° |
| C3 | C4 | N5 | H4 | 180.0° | 179.6° |
| C3 | C4 | N5 | N6 | 0.9° | 0.3° |
| C4 | C3 | C14 | O15 | 166.5° | 174.6° |
| C4 | C3 | C14 | C16 | 12.1° | 5.3° |
| C14 | C3 | C4 | N5 | 179.4° | 180.0° |
| C14 | C3 | C4 | H4 | 0.6° | 0.4° |
| C3 | C14 | O15 | C16 | 178.6° | 180.0° |
| C3 | C14 | C16 | C17 | 41.6° | 29.5° |
| C3 | C14 | C16 | C28 | 139.1° | 150.2° |
| C4 | N5 | N6 | C7 | 176.9° | 179.9° |
| H4 | C4 | N5 | N6 | 179.1° | 179.9° |
| N5 | N6 | C7 | C8 | 73.5° | 39.7° |
| N5 | N6 | C7 | C13 | 107.2° | 139.9° |
| N6 | C7 | C8 | C13 | 179.2° | 179.7° |
| N6 | C7 | C8 | C9 | 180.0° | 180.0° |
| N6 | C7 | C8 | H8 | 0.0° | 0.1° |
| N6 | C7 | C13 | C12 | 179.7° | 179.7° |
| N6 | C7 | C13 | H13 | 0.3° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.1° |
| C7 | C8 | C9 | H9 | 179.5° | 180.0° |
| C8 | C7 | C13 | C12 | 0.4° | 0.6° |
| C8 | C7 | C13 | H13 | 179.6° | 179.9° |
| C13 | C7 | C8 | C9 | 0.8° | 0.4° |
| C13 | C7 | C8 | H8 | 179.2° | 179.8° |
| C7 | C13 | C12 | C10 | 0.4° | 0.6° |
| C7 | C13 | C12 | H13 | 180.0° | 179.5° |
| C7 | C13 | C12 | H12 | 179.6° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | F11 | 179.6° | 180.0° |
| C8 | C9 | C10 | C12 | 0.3° | 0.0° |
| H8 | C8 | C9 | C10 | 179.5° | 179.9° |
| H8 | C8 | C9 | H9 | 0.5° | 0.1° |
| C9 | C10 | F11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C12 | C13 | 0.7° | 0.3° |
| C9 | C10 | C12 | H12 | 179.3° | 180.0° |
| H9 | C9 | C10 | F11 | 0.3° | 0.1° |
| H9 | C9 | C10 | C12 | 179.7° | 179.9° |
| F11 | C10 | C12 | C13 | 179.2° | 179.7° |
| F11 | C10 | C12 | H12 | 0.8° | 0.0° |
| C10 | C12 | C13 | H12 | 180.0° | 179.7° |
| C10 | C12 | C13 | H13 | 179.6° | 179.9° |
| H12 | C12 | C13 | H13 | 0.4° | 0.2° |
| O15 | C14 | C16 | C17 | 139.8° | 150.5° |
| O15 | C14 | C16 | C28 | 39.5° | 29.8° |
| C14 | C16 | C17 | C28 | 179.3° | 179.7° |
| C14 | C16 | C17 | C18 | 179.9° | 180.0° |
| C14 | C16 | C17 | H17 | 0.1° | 0.0° |
| C14 | C16 | C28 | C20 | 180.0° | 179.8° |
| C14 | C16 | C28 | H28 | 0.0° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C17 | C16 | C28 | C20 | 0.7° | 0.5° |
| C17 | C16 | C28 | H28 | 179.3° | 180.0° |
| C28 | C16 | C17 | C18 | 0.8° | 0.2° |
| C28 | C16 | C17 | H17 | 179.2° | 179.7° |
| C16 | C28 | C20 | C19 | 0.4° | 0.5° |
| C16 | C28 | C20 | O21 | 179.0° | 179.7° |
| C16 | C28 | C20 | H28 | 180.0° | 179.5° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| H17 | C17 | C18 | C19 | 179.5° | 180.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.3° | 180.0° |
| C18 | C19 | C20 | C28 | 0.1° | 0.3° |
| H18 | C18 | C19 | C20 | 179.8° | 180.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
| C19 | C20 | O21 | C28 | 179.4° | 179.8° |
| C19 | C20 | O21 | C22 | 124.5° | 69.3° |
| C19 | C20 | C28 | H28 | 179.6° | 180.0° |
| H19 | C19 | C20 | O21 | 0.7° | 0.0° |
| H19 | C19 | C20 | C28 | 179.9° | 179.7° |
| C20 | O21 | C22 | C23 | 142.9° | 145.8° |
| C20 | O21 | C22 | C27 | 95.0° | 94.8° |
| C20 | O21 | C22 | H22 | 23.8° | 25.5° |
| O21 | C20 | C28 | H28 | 1.0° | 0.2° |
| C28 | C20 | O21 | C22 | 54.9° | 110.9° |
| O21 | C22 | C23 | C27 | 119.8° | 119.8° |
| O21 | C22 | C23 | H22 | 121.4° | 120.3° |
| O21 | C22 | C27 | H22 | 121.4° | 120.3° |
| O21 | C22 | C23 | C24 | 74.5° | 175.4° |
| O21 | C22 | C23 | H231 | 50.8° | 64.7° |
| O21 | C22 | C23 | H232 | 160.3° | 55.4° |
| O21 | C22 | C27 | C26 | 73.6° | 175.5° |
| O21 | C22 | C27 | H271 | 161.1° | 55.5° |
| O21 | C22 | C27 | H272 | 51.6° | 64.7° |
| C23 | C22 | C27 | H22 | 119.1° | 119.9° |
| C22 | C23 | C24 | H231 | 125.3° | 119.9° |
| C22 | C23 | C24 | H232 | 125.2° | 119.9° |
| C22 | C23 | H231 | H232 | 116.9° | 120.1° |
| C22 | C23 | C24 | N25 | 1.8° | 61.4° |
| C22 | C23 | C24 | H241 | 127.1° | 58.7° |
| C22 | C23 | C24 | H242 | 123.4° | 178.5° |
| C23 | C22 | C27 | C26 | 45.9° | 55.6° |
| C23 | C22 | C27 | H271 | 79.4° | 64.3° |
| C23 | C22 | C27 | H272 | 171.1° | 175.5° |
| C27 | C22 | C23 | C24 | 45.3° | 55.6° |
| C27 | C22 | C23 | H231 | 170.6° | 175.6° |
| C27 | C22 | C23 | H232 | 79.9° | 64.4° |
| C22 | C27 | C26 | N25 | 1.8° | 61.4° |
| C22 | C27 | C26 | H271 | 125.3° | 120.0° |
| C22 | C27 | C26 | H272 | 125.3° | 119.9° |
| C22 | C27 | C26 | H261 | 127.1° | 58.6° |
| C22 | C27 | C26 | H262 | 123.4° | 178.5° |
| C22 | C27 | H271 | H272 | 116.3° | 120.2° |
| H22 | C22 | C23 | C24 | 164.1° | 64.3° |
| H22 | C22 | C23 | H231 | 70.6° | 55.6° |
| H22 | C22 | C23 | H232 | 38.8° | 175.7° |
| H22 | C22 | C27 | C26 | 165.0° | 64.3° |
| H22 | C22 | C27 | H271 | 39.7° | 175.8° |
| H22 | C22 | C27 | H272 | 69.8° | 55.6° |
| C24 | C23 | H231 | H232 | 116.9° | 120.2° |
| C23 | C24 | N25 | H241 | 125.3° | 120.1° |
| C23 | C24 | N25 | H242 | 125.3° | 120.1° |
| C23 | C24 | H241 | H242 | 116.3° | 119.9° |
| C23 | C24 | N25 | C26 | 52.1° | 65.7° |
| C23 | C24 | N25 | H25 | 73.1° | 179.7° |
| H231 | C23 | C24 | N25 | 123.4° | 178.7° |
| H231 | C23 | C24 | H241 | 1.9° | 61.2° |
| H231 | C23 | C24 | H242 | 111.3° | 58.6° |
| H232 | C23 | C24 | N25 | 127.1° | 58.5° |
| H232 | C23 | C24 | H241 | 107.6° | 178.6° |
| H232 | C23 | C24 | H242 | 1.8° | 61.5° |
| N25 | C24 | H241 | H242 | 116.3° | 119.8° |
| C24 | N25 | C26 | H25 | 125.3° | 114.0° |
| C24 | N25 | C26 | C27 | 51.5° | 65.7° |
| C24 | N25 | C26 | H261 | 176.8° | 54.4° |
| C24 | N25 | C26 | H262 | 73.7° | 174.2° |
| H241 | C24 | N25 | C26 | 177.4° | 54.4° |
| H241 | C24 | N25 | H25 | 52.1° | 59.6° |
| H242 | C24 | N25 | C26 | 73.1° | 174.2° |
| H242 | C24 | N25 | H25 | 161.6° | 60.2° |
| N25 | C26 | C27 | H261 | 125.3° | 120.1° |
| N25 | C26 | C27 | H262 | 125.3° | 120.1° |
| N25 | C26 | H261 | H262 | 116.9° | 119.8° |
| N25 | C26 | C27 | H271 | 127.1° | 58.6° |
| N25 | C26 | C27 | H272 | 123.4° | 178.7° |
| H25 | N25 | C26 | C27 | 73.7° | 179.7° |
| H25 | N25 | C26 | H261 | 51.6° | 59.6° |
| H25 | N25 | C26 | H262 | 161.0° | 60.2° |
| C27 | C26 | H261 | H262 | 116.9° | 119.9° |
| C26 | C27 | H271 | H272 | 116.3° | 120.0° |
| H261 | C26 | C27 | H271 | 107.6° | 178.6° |
| H261 | C26 | C27 | H272 | 1.8° | 61.3° |
| H262 | C26 | C27 | H271 | 1.8° | 61.5° |
| H262 | C26 | C27 | H272 | 111.3° | 58.6° |
