PZD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3A | C1A | sing | 1.36Å | 1.36Å | |
| C6A | C1A | doub | 1.39Å | 1.36Å | Aromatic |
| C1A | C2A | sing | 1.40Å | 1.40Å | Aromatic |
| C2A | O2A | sing | 1.36Å | 1.36Å | |
| C2A | C3A | doub | 1.39Å | 1.37Å | Aromatic |
| C4A | C3A | sing | 1.39Å | 1.40Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| C5A | C4A | doub | 1.38Å | 1.39Å | Aromatic |
| C4A | C7A | sing | 1.50Å | 1.50Å | |
| C6A | C5A | sing | 1.39Å | 1.38Å | Aromatic |
| N2A | C5A | sing | 1.37Å | 1.38Å | |
| H6A | C6A | sing | 1.08Å | 1.08Å | |
| N1A | C7A | sing | 1.37Å | 1.38Å | |
| C7A | O1A | doub | 1.22Å | 1.23Å | |
| C8A | N1A | sing | 1.49Å | 1.48Å | |
| N1A | C10 | sing | 1.36Å | 1.41Å | |
| C9A | C8A | sing | 1.60Å | 1.52Å | |
| H8A | C8A | sing | 1.09Å | 1.10Å | |
| C12 | C8A | sing | 1.55Å | 1.53Å | |
| C11 | C10 | doub | 1.33Å | 1.33Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C20 | sing | 1.47Å | 1.45Å | |
| H12A | C12 | sing | 1.09Å | 1.10Å | |
| H12 | C12 | sing | 1.09Å | 1.10Å | |
| C18 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C19 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C22 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| H17 | C17 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| H18 | C18 | sing | 1.08Å | 1.08Å | |
| H19 | C19 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O2A | C23 | sing | 1.43Å | 1.44Å | |
| H23B | C23 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | O3A | sing | 1.43Å | 1.43Å | |
| H24A | C24 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| H9A | C9A | sing | 1.09Å | 1.10Å | |
| C9A | N2A | sing | 1.49Å | 1.41Å | |
| C9A | H9AA | sing | 1.09Å | 1.10Å | |
| HN2A | N2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3A | C1A | C6A | 123.2° | 119.4° |
| O3A | C1A | C2A | 117.1° | 119.3° |
| C1A | O3A | C24 | 119.2° | 117.0° |
| C6A | C1A | C2A | 119.7° | 121.3° |
| C1A | C6A | C5A | 121.9° | 119.1° |
| C1A | C6A | H6A | 119.0° | 120.5° |
| C1A | C2A | O2A | 120.8° | 120.1° |
| C1A | C2A | C3A | 118.9° | 119.8° |
| O2A | C2A | C3A | 119.9° | 120.1° |
| C2A | O2A | C23 | 113.9° | 117.0° |
| C2A | C3A | C4A | 121.6° | 118.1° |
| C2A | C3A | H3A | 119.2° | 120.9° |
| C4A | C3A | H3A | 119.2° | 120.9° |
| C3A | C4A | C5A | 118.5° | 122.7° |
| C3A | C4A | C7A | 117.5° | 122.5° |
| C5A | C4A | C7A | 124.0° | 114.7° |
| C4A | C5A | C6A | 119.3° | 118.7° |
| C4A | C5A | N2A | 122.7° | 120.1° |
| C4A | C7A | N1A | 117.8° | 115.6° |
| C4A | C7A | O1A | 121.5° | 122.1° |
| C6A | C5A | N2A | 117.8° | 121.0° |
| C5A | C6A | H6A | 119.0° | 120.4° |
| C5A | N2A | C9A | 126.6° | 120.8° |
| C5A | N2A | HN2A | 104.1° | 119.7° |
| N1A | C7A | O1A | 120.7° | 122.2° |
| C7A | N1A | C8A | 128.3° | 118.8° |
| C7A | N1A | C10 | 123.5° | 131.0° |
| C8A | N1A | C10 | 108.2° | 110.1° |
| N1A | C8A | C9A | 111.9° | 106.1° |
| N1A | C8A | H8A | 111.8° | 114.4° |
| N1A | C8A | C12 | 104.4° | 101.9° |
| N1A | C10 | C11 | 111.8° | 113.1° |
| N1A | C10 | H10 | 124.1° | 123.4° |
| C9A | C8A | H8A | 105.3° | 114.8° |
| C9A | C8A | C12 | 111.0° | 103.5° |
| C8A | C9A | H9A | 108.2° | 111.0° |
| C8A | C9A | N2A | 113.4° | 101.5° |
| C8A | C9A | H9AA | 107.3° | 111.0° |
| H8A | C8A | C12 | 112.7° | 114.6° |
| C8A | C12 | C11 | 103.9° | 104.1° |
| C8A | C12 | H12A | 111.4° | 110.5° |
| C8A | C12 | H12 | 112.6° | 110.5° |
| C11 | C10 | H10 | 124.1° | 123.4° |
| C10 | C11 | C12 | 109.6° | 108.9° |
| C10 | C11 | C20 | 129.4° | 125.6° |
| C12 | C11 | C20 | 121.0° | 125.5° |
| C11 | C12 | H12A | 111.4° | 110.5° |
| C11 | C12 | H12 | 112.6° | 110.5° |
| C11 | C20 | C19 | 119.2° | 119.8° |
| C11 | C20 | C21 | 121.8° | 119.8° |
| H12A | C12 | H12 | 105.2° | 110.5° |
| C18 | C13 | C19 | 122.3° | 121.2° |
| C18 | C13 | C14 | 118.6° | 119.3° |
| C13 | C18 | C17 | 120.7° | 119.7° |
| C13 | C18 | H18 | 119.6° | 120.1° |
| C19 | C13 | C14 | 119.1° | 119.5° |
| C13 | C19 | H19 | 119.3° | 120.2° |
| C13 | C19 | C20 | 121.5° | 119.5° |
| C13 | C14 | C15 | 119.3° | 119.3° |
| C13 | C14 | C22 | 118.5° | 119.7° |
| C15 | C14 | C22 | 122.2° | 121.0° |
| C14 | C15 | C16 | 120.7° | 119.7° |
| C14 | C15 | H15 | 119.7° | 120.2° |
| C14 | C22 | C21 | 121.1° | 120.0° |
| C14 | C22 | H22 | 119.5° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.1° |
| C15 | C16 | C17 | 120.2° | 121.0° |
| C15 | C16 | H16 | 119.9° | 119.5° |
| C17 | C16 | H16 | 119.9° | 119.5° |
| C16 | C17 | H17 | 119.8° | 119.5° |
| C16 | C17 | C18 | 120.5° | 120.9° |
| H17 | C17 | C18 | 119.7° | 119.6° |
| C17 | C18 | H18 | 119.7° | 120.2° |
| H19 | C19 | C20 | 119.3° | 120.3° |
| C19 | C20 | C21 | 118.9° | 120.5° |
| C20 | C21 | C22 | 121.0° | 120.8° |
| C20 | C21 | H21 | 119.5° | 119.5° |
| C22 | C21 | H21 | 119.5° | 119.6° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| O2A | C23 | H23B | 109.5° | 109.4° |
| O2A | C23 | H23 | 109.5° | 109.4° |
| O2A | C23 | H23A | 109.5° | 109.5° |
| H23B | C23 | H23 | 109.5° | 109.5° |
| H23B | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| O3A | C24 | H24A | 109.5° | 109.4° |
| O3A | C24 | H24 | 109.5° | 109.4° |
| O3A | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24 | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H9A | C9A | N2A | 108.2° | 111.0° |
| H9A | C9A | H9AA | 112.6° | 111.0° |
| N2A | C9A | H9AA | 107.3° | 111.0° |
| C9A | N2A | HN2A | 104.1° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3A | C1A | C6A | C2A | 176.6° | 179.8° |
| O3A | C1A | C2A | O2A | 3.2° | 2.2° |
| O3A | C1A | C2A | C3A | 176.9° | 177.7° |
| O3A | C1A | C6A | C5A | 176.6° | 179.9° |
| O3A | C1A | C6A | H6A | 3.4° | 0.2° |
| C1A | O3A | C24 | H24A | 94.2° | 60.1° |
| C1A | O3A | C24 | H24 | 145.8° | 180.0° |
| C1A | O3A | C24 | H24B | 25.8° | 60.0° |
| C6A | C1A | C2A | O2A | 173.7° | 178.0° |
| C6A | C1A | C2A | C3A | 0.1° | 2.1° |
| C1A | C6A | C5A | C4A | 0.1° | 3.9° |
| C1A | C6A | C5A | H6A | 180.0° | 180.0° |
| C1A | C6A | C5A | N2A | 174.4° | 171.5° |
| C6A | C1A | O3A | C24 | 37.8° | 0.2° |
| C1A | C2A | O2A | C3A | 173.7° | 180.0° |
| C1A | C2A | C3A | C4A | 0.1° | 0.8° |
| C1A | C2A | C3A | H3A | 179.9° | 179.3° |
| C2A | C1A | C6A | C5A | 0.0° | 0.3° |
| C2A | C1A | C6A | H6A | 180.0° | 179.6° |
| C1A | C2A | O2A | C23 | 75.1° | 180.0° |
| C2A | C1A | O3A | C24 | 138.9° | 180.0° |
| O2A | C2A | C3A | C4A | 173.7° | 179.3° |
| O2A | C2A | C3A | H3A | 6.3° | 0.7° |
| C2A | O2A | C23 | H23B | 102.2° | 60.0° |
| C2A | O2A | C23 | H23 | 137.9° | 60.0° |
| C2A | O2A | C23 | H23A | 17.9° | 179.9° |
| C2A | C3A | C4A | H3A | 180.0° | 179.9° |
| C2A | C3A | C4A | C5A | 0.0° | 3.0° |
| C2A | C3A | C4A | C7A | 179.9° | 175.6° |
| C3A | C2A | O2A | C23 | 98.6° | 0.0° |
| C3A | C4A | C5A | C7A | 179.9° | 178.7° |
| C3A | C4A | C5A | C6A | 0.1° | 5.4° |
| C3A | C4A | C5A | N2A | 174.1° | 170.1° |
| C3A | C4A | C7A | N1A | 158.5° | 130.1° |
| C3A | C4A | C7A | O1A | 21.7° | 50.0° |
| H3A | C3A | C4A | C5A | 180.0° | 176.9° |
| H3A | C3A | C4A | C7A | 0.1° | 4.5° |
| C4A | C5A | C6A | N2A | 174.5° | 175.4° |
| C4A | C5A | C6A | H6A | 179.9° | 176.0° |
| C5A | C4A | C7A | N1A | 21.3° | 51.2° |
| C5A | C4A | C7A | O1A | 158.4° | 128.7° |
| C4A | C5A | N2A | C9A | 66.3° | 75.2° |
| C4A | C5A | N2A | HN2A | 53.7° | 104.9° |
| C7A | C4A | C5A | C6A | 179.7° | 173.3° |
| C7A | C4A | C5A | N2A | 6.1° | 11.2° |
| C4A | C7A | N1A | O1A | 179.7° | 179.9° |
| C4A | C7A | N1A | C8A | 27.6° | 13.7° |
| C4A | C7A | N1A | C10 | 154.7° | 171.2° |
| C6A | C5A | N2A | C9A | 119.4° | 100.2° |
| C6A | C5A | N2A | HN2A | 120.6° | 79.7° |
| N2A | C5A | C6A | H6A | 5.6° | 8.5° |
| C5A | N2A | C9A | C8A | 41.6° | 48.2° |
| C5A | N2A | C9A | H9A | 78.4° | 69.8° |
| C5A | N2A | C9A | HN2A | 120.0° | 179.9° |
| C5A | N2A | C9A | H9AA | 159.9° | 166.3° |
| C7A | N1A | C8A | C10 | 178.0° | 176.1° |
| C7A | N1A | C8A | C9A | 75.1° | 89.7° |
| C7A | N1A | C8A | H8A | 42.7° | 38.0° |
| C7A | N1A | C8A | C12 | 164.8° | 162.3° |
| C7A | N1A | C10 | C11 | 162.8° | 165.1° |
| C7A | N1A | C10 | H10 | 17.3° | 14.9° |
| O1A | C7A | N1A | C8A | 152.7° | 166.4° |
| O1A | C7A | N1A | C10 | 25.0° | 8.7° |
| N1A | C8A | C9A | H8A | 121.6° | 127.4° |
| N1A | C8A | C9A | C12 | 116.1° | 106.9° |
| N1A | C8A | H8A | C12 | 117.2° | 117.2° |
| C8A | N1A | C10 | C11 | 15.3° | 10.3° |
| C8A | N1A | C10 | H10 | 164.6° | 169.6° |
| N1A | C8A | C12 | C11 | 7.0° | 12.1° |
| N1A | C8A | C12 | H12A | 127.0° | 106.6° |
| N1A | C8A | C12 | H12 | 115.1° | 130.7° |
| N1A | C8A | C9A | H9A | 154.6° | 164.4° |
| N1A | C8A | C9A | N2A | 34.6° | 46.4° |
| N1A | C8A | C9A | H9AA | 83.7° | 71.7° |
| C10 | N1A | C8A | C9A | 106.9° | 94.3° |
| C10 | N1A | C8A | H8A | 135.3° | 138.1° |
| C10 | N1A | C8A | C12 | 13.2° | 13.8° |
| N1A | C10 | C11 | H10 | 180.0° | 180.0° |
| N1A | C10 | C11 | C12 | 10.5° | 1.6° |
| N1A | C10 | C11 | C20 | 168.4° | 178.4° |
| C9A | C8A | H8A | C12 | 121.1° | 119.7° |
| C9A | C8A | C12 | C11 | 113.7° | 98.0° |
| C9A | C8A | C12 | H12A | 6.3° | 143.4° |
| C9A | C8A | C12 | H12 | 124.2° | 20.7° |
| C8A | C9A | H9A | N2A | 123.2° | 112.1° |
| C8A | C9A | H9A | H9AA | 118.4° | 124.0° |
| C8A | C9A | N2A | H9AA | 118.3° | 118.1° |
| C8A | C9A | N2A | HN2A | 78.4° | 131.8° |
| H8A | C8A | C12 | C11 | 128.5° | 136.2° |
| H8A | C8A | C12 | H12A | 111.5° | 17.5° |
| H8A | C8A | C12 | H12 | 6.4° | 105.2° |
| H8A | C8A | C9A | H9A | 33.0° | 37.0° |
| H8A | C8A | C9A | N2A | 87.0° | 81.0° |
| H8A | C8A | C9A | H9AA | 154.7° | 160.9° |
| C8A | C12 | C11 | C10 | 1.7° | 7.2° |
| C8A | C12 | C11 | H12A | 120.0° | 118.7° |
| C8A | C12 | C11 | H12 | 122.1° | 118.7° |
| C8A | C12 | C11 | C20 | 177.4° | 172.8° |
| C8A | C12 | H12A | H12 | 122.2° | 122.7° |
| C12 | C8A | C9A | H9A | 89.3° | 88.7° |
| C12 | C8A | C9A | N2A | 150.7° | 153.3° |
| C12 | C8A | C9A | H9AA | 32.5° | 35.2° |
| C10 | C11 | C12 | C20 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12A | 118.3° | 111.5° |
| C10 | C11 | C12 | H12 | 123.7° | 125.8° |
| C10 | C11 | C20 | C19 | 172.3° | 65.0° |
| C10 | C11 | C20 | C21 | 7.1° | 114.9° |
| H10 | C10 | C11 | C12 | 169.4° | 178.3° |
| H10 | C10 | C11 | C20 | 11.6° | 1.7° |
| C11 | C12 | H12A | H12 | 122.3° | 122.6° |
| C12 | C11 | C20 | C19 | 6.5° | 115.0° |
| C12 | C11 | C20 | C21 | 174.0° | 65.0° |
| C20 | C11 | C12 | H12A | 62.6° | 68.5° |
| C20 | C11 | C12 | H12 | 55.3° | 54.2° |
| C11 | C20 | C19 | C13 | 179.4° | 180.0° |
| C11 | C20 | C19 | H19 | 0.6° | 0.0° |
| C11 | C20 | C19 | C21 | 179.5° | 180.0° |
| C11 | C20 | C21 | C22 | 179.5° | 179.7° |
| C11 | C20 | C21 | H21 | 0.5° | 0.0° |
| C18 | C13 | C19 | C14 | 179.9° | 179.7° |
| C18 | C13 | C14 | C15 | 0.0° | 0.1° |
| C18 | C13 | C14 | C22 | 179.9° | 180.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C13 | C18 | C17 | H17 | 180.0° | 180.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C19 | H19 | 0.1° | 0.3° |
| C18 | C13 | C19 | C20 | 179.9° | 179.7° |
| C19 | C13 | C14 | C15 | 179.9° | 179.7° |
| C19 | C13 | C14 | C22 | 0.2° | 0.3° |
| C19 | C13 | C18 | C17 | 179.9° | 179.7° |
| C19 | C13 | C18 | H18 | 0.1° | 0.3° |
| C13 | C19 | H19 | C20 | 180.0° | 180.0° |
| C13 | C19 | C20 | C21 | 0.1° | 0.0° |
| C13 | C14 | C15 | C22 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C14 | C13 | C18 | H18 | 180.0° | 180.0° |
| C14 | C13 | C19 | H19 | 179.8° | 180.0° |
| C14 | C13 | C19 | C20 | 0.2° | 0.0° |
| C13 | C14 | C22 | C21 | 0.1° | 0.6° |
| C13 | C14 | C22 | H22 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C22 | C21 | 180.0° | 179.5° |
| C15 | C14 | C22 | H22 | 0.0° | 0.0° |
| C22 | C14 | C15 | C16 | 179.9° | 180.0° |
| C22 | C14 | C15 | H15 | 0.1° | 0.0° |
| C14 | C22 | C21 | C20 | 0.0° | 0.5° |
| C14 | C22 | C21 | H22 | 180.0° | 179.5° |
| C14 | C22 | C21 | H21 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | H17 | C18 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.2° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.2° |
| O2A | C23 | H23B | H23 | 120.0° | 119.9° |
| O2A | C23 | H23B | H23A | 120.0° | 120.0° |
| O2A | C23 | H23 | H23A | 120.0° | 120.0° |
| H23B | C23 | H23 | H23A | 120.0° | 120.1° |
| O3A | C24 | H24A | H24 | 120.0° | 119.9° |
| O3A | C24 | H24A | H24B | 120.0° | 120.0° |
| O3A | C24 | H24 | H24B | 120.0° | 120.0° |
| H24A | C24 | H24 | H24B | 120.0° | 120.1° |
| H9A | C9A | N2A | H9AA | 121.7° | 123.9° |
| H9A | C9A | N2A | HN2A | 161.6° | 110.1° |
| H9AA | C9A | N2A | HN2A | 39.9° | 13.8° |
