PZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| O4 | C12 | doub | 1.21Å | 1.22Å | |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.51Å | |
| C13 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C5 | sing | 1.51Å | 1.51Å | |
| C14 | C10 | sing | 1.53Å | 1.50Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C5 | O11 | sing | 1.43Å | 1.43Å | |
| C5 | N | sing | 1.47Å | 1.44Å | |
| O | C3 | sing | 1.42Å | 1.43Å | |
| O | C | sing | 1.35Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | doub | 1.33Å | 1.31Å | |
| O11 | C31 | sing | 1.43Å | 1.43Å | |
| C3 | C6 | sing | 1.50Å | 1.50Å | |
| C3 | C2 | sing | 1.50Å | 1.50Å | |
| N | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C | C7 | sing | 1.47Å | 1.47Å | |
| C | C1 | doub | 1.37Å | 1.32Å | |
| C2 | C1 | sing | 1.40Å | 1.47Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C31 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | H30 | sing | 1.08Å | 1.08Å | |
| C25 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 121.3° | 120.2° |
| C25 | C26 | C27 | 120.1° | 120.3° |
| C25 | C26 | H30 | 119.9° | 119.8° |
| C26 | C25 | H29 | 119.3° | 119.9° |
| C25 | C24 | C13 | 119.2° | 119.8° |
| C24 | C25 | H29 | 119.3° | 119.9° |
| C25 | C24 | H28 | 120.4° | 120.1° |
| C26 | C27 | C28 | 118.7° | 120.2° |
| C26 | C27 | H31 | 120.7° | 119.9° |
| C27 | C26 | H30 | 119.9° | 119.8° |
| C24 | C13 | C12 | 113.7° | 120.2° |
| C24 | C13 | C28 | 119.4° | 119.7° |
| C13 | C24 | H28 | 120.4° | 120.1° |
| C15 | C14 | C10 | 103.6° | 109.5° |
| C15 | C14 | H12 | 110.9° | 109.5° |
| C15 | C14 | H11 | 110.9° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.4° |
| C14 | C15 | H15 | 109.5° | 109.4° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| O4 | C12 | C13 | 117.7° | 120.0° |
| O4 | C12 | C5 | 115.5° | 120.0° |
| C27 | C28 | C13 | 121.2° | 119.8° |
| C27 | C28 | H32 | 119.4° | 120.1° |
| C28 | C27 | H31 | 120.7° | 119.9° |
| C12 | C13 | C28 | 126.9° | 120.1° |
| C13 | C12 | C5 | 126.8° | 120.0° |
| C13 | C28 | H32 | 119.4° | 120.1° |
| C12 | C5 | C4 | 103.6° | 110.3° |
| C12 | C5 | O11 | 106.5° | 110.2° |
| C12 | C5 | N | 119.0° | 110.2° |
| C14 | C10 | C9 | 104.8° | 109.5° |
| C14 | C10 | H6 | 110.7° | 109.4° |
| C14 | C10 | H16 | 110.6° | 109.5° |
| C10 | C14 | H12 | 110.9° | 109.5° |
| C10 | C14 | H11 | 110.9° | 109.5° |
| O3 | C4 | C5 | 112.9° | 111.0° |
| O3 | C4 | C3 | 114.9° | 111.0° |
| O3 | C4 | H | 109.0° | 110.9° |
| C4 | O3 | H10 | 109.5° | 114.0° |
| C5 | C4 | C3 | 104.2° | 101.6° |
| C4 | C5 | O11 | 116.0° | 110.3° |
| C4 | C5 | N | 104.3° | 105.5° |
| C5 | C4 | H | 107.7° | 111.0° |
| C4 | C3 | O | 116.4° | 111.3° |
| C4 | C3 | C6 | 104.9° | 105.1° |
| C4 | C3 | C2 | 112.9° | 111.0° |
| C3 | C4 | H | 107.7° | 111.0° |
| C10 | C9 | C8 | 104.9° | 109.5° |
| C9 | C10 | H6 | 110.6° | 109.5° |
| C9 | C10 | H16 | 110.6° | 109.5° |
| C10 | C9 | H4 | 110.6° | 109.5° |
| C10 | C9 | H5 | 110.6° | 109.5° |
| O11 | C5 | N | 107.9° | 110.3° |
| C5 | O11 | C31 | 118.4° | 114.0° |
| C5 | N | C6 | 115.2° | 111.3° |
| C5 | N | H1 | 122.4° | 124.3° |
| C3 | O | C | 109.5° | 108.2° |
| O | C3 | C6 | 113.5° | 112.0° |
| O | C3 | C2 | 101.3° | 106.0° |
| O | C | C7 | 124.0° | 124.1° |
| O | C | C1 | 111.1° | 111.8° |
| C9 | C8 | C7 | 119.5° | 120.0° |
| C8 | C9 | H4 | 110.6° | 109.5° |
| C8 | C9 | H5 | 110.6° | 109.4° |
| C9 | C8 | H3 | 120.2° | 120.0° |
| C8 | C7 | C | 117.8° | 120.0° |
| C7 | C8 | H3 | 120.2° | 120.0° |
| C8 | C7 | H2 | 121.1° | 120.1° |
| O11 | C31 | H38 | 109.5° | 109.5° |
| O11 | C31 | H39 | 109.5° | 109.4° |
| O11 | C31 | H37 | 109.5° | 109.5° |
| C6 | C3 | C2 | 107.6° | 111.6° |
| C3 | C6 | N | 108.6° | 109.8° |
| C3 | C6 | O2 | 124.3° | 125.0° |
| C3 | C2 | C1 | 109.7° | 104.8° |
| C3 | C2 | O1 | 122.4° | 127.6° |
| N | C6 | O2 | 127.1° | 125.1° |
| C6 | N | H1 | 122.4° | 124.4° |
| C7 | C | C1 | 124.7° | 124.1° |
| C | C7 | H2 | 121.1° | 120.0° |
| C | C1 | C2 | 106.6° | 109.2° |
| C | C1 | C11 | 124.5° | 125.4° |
| C1 | C2 | O1 | 127.9° | 127.5° |
| C2 | C1 | C11 | 129.0° | 125.5° |
| C1 | C11 | H9 | 109.5° | 109.5° |
| C1 | C11 | H7 | 109.5° | 109.5° |
| C1 | C11 | H8 | 109.5° | 109.4° |
| H6 | C10 | H16 | 109.5° | 109.4° |
| H12 | C14 | H11 | 109.5° | 109.4° |
| H13 | C15 | H15 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.4° | 109.5° |
| H15 | C15 | H14 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.4° |
| H9 | C11 | H7 | 109.5° | 109.5° |
| H9 | C11 | H8 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H38 | C31 | H39 | 109.4° | 109.5° |
| H38 | C31 | H37 | 109.5° | 109.5° |
| H39 | C31 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H29 | 180.0° | 179.7° |
| C25 | C26 | C27 | H30 | 180.0° | 179.9° |
| C26 | C25 | C24 | C13 | 0.1° | 0.5° |
| C25 | C26 | C27 | C28 | 0.3° | 0.0° |
| C25 | C26 | C27 | H31 | 179.7° | 180.0° |
| C26 | C25 | C24 | H28 | 179.9° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.3° |
| C25 | C24 | C13 | H28 | 180.0° | 179.5° |
| C25 | C24 | C13 | C12 | 179.3° | 179.7° |
| C25 | C24 | C13 | C28 | 0.1° | 0.5° |
| C24 | C25 | C26 | H30 | 179.9° | 179.8° |
| C26 | C27 | C28 | H31 | 180.0° | 179.9° |
| C26 | C27 | C28 | C13 | 0.4° | 0.0° |
| C26 | C27 | C28 | H32 | 179.6° | 180.0° |
| C27 | C26 | C25 | H29 | 179.8° | 180.0° |
| C24 | C13 | C12 | O4 | 8.4° | 174.4° |
| C24 | C13 | C28 | C27 | 0.3° | 0.3° |
| C24 | C13 | C12 | C28 | 179.2° | 179.8° |
| C24 | C13 | C12 | C5 | 170.1° | 5.6° |
| C24 | C13 | C28 | H32 | 179.7° | 179.8° |
| C13 | C24 | C25 | H29 | 179.9° | 179.7° |
| C15 | C14 | C10 | H12 | 119.1° | 120.1° |
| C15 | C14 | C10 | H11 | 119.1° | 120.0° |
| C15 | C14 | C10 | C9 | 82.8° | 180.0° |
| C15 | C14 | C10 | H6 | 158.0° | 60.0° |
| C15 | C14 | C10 | H16 | 36.5° | 59.9° |
| C15 | C14 | H12 | H11 | 122.7° | 119.9° |
| C14 | C15 | H13 | H15 | 120.0° | 119.9° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | H14 | 120.0° | 120.0° |
| O4 | C12 | C13 | C5 | 178.5° | 180.0° |
| O4 | C12 | C13 | C28 | 172.4° | 5.8° |
| O4 | C12 | C5 | C4 | 57.6° | 120.8° |
| O4 | C12 | C5 | O11 | 65.3° | 117.2° |
| O4 | C12 | C5 | N | 172.7° | 4.7° |
| C27 | C28 | C13 | C12 | 179.4° | 179.9° |
| C27 | C28 | C13 | H32 | 180.0° | 180.0° |
| C28 | C27 | C26 | H30 | 179.7° | 180.0° |
| C13 | C12 | C5 | C4 | 123.9° | 59.2° |
| C13 | C12 | C5 | O11 | 113.3° | 62.8° |
| C13 | C12 | C5 | N | 8.7° | 175.3° |
| C12 | C13 | C28 | H32 | 0.6° | 0.0° |
| C12 | C13 | C24 | H28 | 0.7° | 0.2° |
| C28 | C13 | C12 | C5 | 9.0° | 174.2° |
| C13 | C28 | C27 | H31 | 179.6° | 180.0° |
| C28 | C13 | C24 | H28 | 179.9° | 180.0° |
| C12 | C5 | C4 | O3 | 97.4° | 147.6° |
| C12 | C5 | C4 | O11 | 116.4° | 122.0° |
| C12 | C5 | C4 | N | 125.2° | 119.0° |
| C12 | C5 | C4 | C3 | 137.3° | 94.3° |
| C12 | C5 | O11 | N | 128.8° | 121.9° |
| C12 | C5 | O11 | C31 | 63.5° | 60.4° |
| C12 | C5 | N | C6 | 117.7° | 102.2° |
| C12 | C5 | N | H1 | 62.3° | 77.8° |
| C12 | C5 | C4 | H | 23.0° | 23.8° |
| C14 | C10 | C9 | H6 | 119.3° | 120.0° |
| C14 | C10 | C9 | H16 | 119.2° | 120.0° |
| C14 | C10 | C9 | C8 | 132.2° | 180.0° |
| C14 | C10 | H6 | H16 | 122.2° | 119.9° |
| C10 | C14 | H12 | H11 | 122.7° | 120.0° |
| C10 | C14 | C15 | H13 | 180.0° | 59.9° |
| C10 | C14 | C15 | H15 | 60.0° | 60.0° |
| C10 | C14 | C15 | H14 | 60.0° | 180.0° |
| C14 | C10 | C9 | H4 | 13.0° | 60.0° |
| C14 | C10 | C9 | H5 | 108.5° | 60.0° |
| O3 | C4 | C5 | C3 | 125.4° | 118.1° |
| O3 | C4 | C5 | H | 120.4° | 123.8° |
| O3 | C4 | C3 | H | 121.6° | 123.8° |
| O3 | C4 | C5 | O11 | 19.0° | 25.6° |
| O3 | C4 | C5 | N | 137.4° | 93.4° |
| O3 | C4 | C3 | O | 93.1° | 144.4° |
| O3 | C4 | C3 | C6 | 140.5° | 94.1° |
| O3 | C4 | C3 | C2 | 23.5° | 26.7° |
| C5 | C4 | C3 | H | 114.3° | 118.1° |
| C4 | C5 | O11 | N | 116.5° | 116.1° |
| C5 | C4 | C3 | O | 142.8° | 97.5° |
| C4 | C5 | O11 | C31 | 178.2° | 177.5° |
| C5 | C4 | C3 | C6 | 16.4° | 24.0° |
| C5 | C4 | C3 | C2 | 100.6° | 144.7° |
| C4 | C5 | N | C6 | 3.0° | 16.8° |
| C4 | C5 | N | H1 | 177.0° | 163.1° |
| C5 | C4 | O3 | H10 | 84.8° | 61.4° |
| C3 | C4 | C5 | O11 | 106.4° | 143.7° |
| C3 | C4 | C5 | N | 12.1° | 24.6° |
| C4 | C3 | O | C6 | 122.0° | 117.3° |
| C4 | C3 | O | C2 | 122.9° | 120.8° |
| C4 | C3 | O | C | 135.8° | 120.8° |
| C4 | C3 | C6 | C2 | 120.5° | 120.4° |
| C4 | C3 | C6 | N | 15.3° | 15.4° |
| C4 | C3 | C6 | O2 | 164.2° | 164.5° |
| C4 | C3 | C2 | C1 | 134.1° | 120.8° |
| C4 | C3 | C2 | O1 | 46.8° | 58.9° |
| C3 | C4 | O3 | H10 | 34.6° | 173.6° |
| C10 | C9 | C8 | H4 | 119.2° | 120.1° |
| C10 | C9 | C8 | H5 | 119.3° | 120.0° |
| C10 | C9 | C8 | C7 | 150.7° | 125.0° |
| C9 | C10 | H6 | H16 | 122.2° | 120.1° |
| C9 | C10 | C14 | H12 | 36.3° | 59.9° |
| C9 | C10 | C14 | H11 | 158.1° | 60.0° |
| C10 | C9 | H4 | H5 | 122.1° | 120.0° |
| C10 | C9 | C8 | H3 | 29.3° | 55.0° |
| O11 | C5 | N | C6 | 120.9° | 135.9° |
| O11 | C5 | N | H1 | 59.1° | 44.1° |
| O11 | C5 | C4 | H | 139.4° | 98.2° |
| C5 | O11 | C31 | H38 | 180.0° | 60.0° |
| C5 | O11 | C31 | H39 | 60.0° | 180.0° |
| C5 | O11 | C31 | H37 | 60.0° | 60.0° |
| N | C5 | O11 | C31 | 65.3° | 61.5° |
| C5 | N | C6 | C3 | 8.0° | 0.9° |
| C5 | N | C6 | H1 | 180.0° | 180.0° |
| C5 | N | C6 | O2 | 171.6° | 179.1° |
| N | C5 | C4 | H | 102.2° | 142.8° |
| O | C3 | C6 | C2 | 111.3° | 118.6° |
| O | C3 | C6 | N | 143.5° | 105.6° |
| O | C3 | C6 | O2 | 36.1° | 74.5° |
| C3 | O | C | C7 | 163.2° | 179.9° |
| C3 | O | C | C1 | 13.7° | 0.3° |
| O | C3 | C2 | C1 | 8.8° | 0.2° |
| O | C3 | C2 | O1 | 172.0° | 179.9° |
| O | C3 | C4 | H | 28.6° | 20.7° |
| O | C | C7 | C8 | 2.7° | 5.4° |
| C | O | C3 | C6 | 102.2° | 121.8° |
| C | O | C3 | C2 | 12.9° | 0.1° |
| O | C | C7 | C1 | 176.5° | 179.7° |
| O | C | C1 | C2 | 7.3° | 0.5° |
| O | C | C1 | C11 | 172.6° | 179.7° |
| O | C | C7 | H2 | 177.3° | 174.5° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C | 178.4° | 175.0° |
| C8 | C9 | C10 | H6 | 108.5° | 60.0° |
| C8 | C9 | C10 | H16 | 13.0° | 60.0° |
| C8 | C9 | H4 | H5 | 122.2° | 119.9° |
| C9 | C8 | C7 | H2 | 1.6° | 5.1° |
| C8 | C7 | C | H2 | 180.0° | 179.9° |
| C8 | C7 | C | C1 | 179.3° | 174.9° |
| C7 | C8 | C9 | H4 | 90.0° | 4.9° |
| C7 | C8 | C9 | H5 | 31.5° | 115.0° |
| O11 | C31 | H38 | H39 | 120.0° | 120.0° |
| O11 | C31 | H38 | H37 | 120.0° | 120.0° |
| O11 | C31 | H39 | H37 | 120.0° | 120.0° |
| C3 | C6 | N | O2 | 179.6° | 179.9° |
| C6 | C3 | C2 | C1 | 110.6° | 122.4° |
| C6 | C3 | C2 | O1 | 68.6° | 58.0° |
| C3 | C6 | N | H1 | 172.0° | 179.0° |
| C6 | C3 | C4 | H | 97.9° | 142.1° |
| C2 | C3 | C6 | N | 105.2° | 135.8° |
| C2 | C3 | C6 | O2 | 75.3° | 44.1° |
| C3 | C2 | C1 | C | 1.1° | 0.4° |
| C3 | C2 | C1 | O1 | 179.1° | 179.7° |
| C3 | C2 | C1 | C11 | 179.0° | 179.8° |
| C2 | C3 | C4 | H | 145.2° | 97.1° |
| O2 | C6 | N | H1 | 8.4° | 0.9° |
| C7 | C | C1 | C2 | 169.6° | 179.8° |
| C7 | C | C1 | C11 | 10.5° | 0.0° |
| C | C7 | C8 | H3 | 1.6° | 5.0° |
| C | C1 | C2 | C11 | 179.9° | 179.8° |
| C | C1 | C2 | O1 | 179.8° | 179.9° |
| C1 | C | C7 | H2 | 0.7° | 5.2° |
| C | C1 | C11 | H9 | 180.0° | 0.0° |
| C | C1 | C11 | H7 | 60.0° | 120.1° |
| C | C1 | C11 | H8 | 60.0° | 120.0° |
| C2 | C1 | C11 | H9 | 0.1° | 179.8° |
| C2 | C1 | C11 | H7 | 119.9° | 59.7° |
| C2 | C1 | C11 | H8 | 120.1° | 60.2° |
| O1 | C2 | C1 | C11 | 0.1° | 0.1° |
| C1 | C11 | H9 | H7 | 120.0° | 120.0° |
| C1 | C11 | H9 | H8 | 120.0° | 120.0° |
| C1 | C11 | H7 | H8 | 120.0° | 119.9° |
| H6 | C10 | C14 | H12 | 83.0° | 60.1° |
| H6 | C10 | C14 | H11 | 38.9° | 180.0° |
| H6 | C10 | C9 | H4 | 132.3° | 180.0° |
| H6 | C10 | C9 | H5 | 10.8° | 60.0° |
| H16 | C10 | C14 | H12 | 155.5° | 180.0° |
| H16 | C10 | C14 | H11 | 82.6° | 60.1° |
| H16 | C10 | C9 | H4 | 106.2° | 60.0° |
| H16 | C10 | C9 | H5 | 132.3° | 180.0° |
| H12 | C14 | C15 | H13 | 60.9° | 180.0° |
| H12 | C14 | C15 | H15 | 59.1° | 60.1° |
| H12 | C14 | C15 | H14 | 179.1° | 59.9° |
| H11 | C14 | C15 | H13 | 61.0° | 60.1° |
| H11 | C14 | C15 | H15 | 179.0° | 180.0° |
| H11 | C14 | C15 | H14 | 59.0° | 60.0° |
| H13 | C15 | H15 | H14 | 120.0° | 120.1° |
| H4 | C9 | C8 | H3 | 89.9° | 175.1° |
| H5 | C9 | C8 | H3 | 148.5° | 65.0° |
| H3 | C8 | C7 | H2 | 178.4° | 174.9° |
| H9 | C11 | H7 | H8 | 120.0° | 120.0° |
| H | C4 | O3 | H10 | 155.5° | 62.5° |
| H38 | C31 | H39 | H37 | 120.0° | 120.0° |
| H32 | C28 | C27 | H31 | 0.4° | 0.1° |
| H31 | C27 | C26 | H30 | 0.3° | 0.1° |
| H30 | C26 | C25 | H29 | 0.1° | 0.0° |
| H29 | C25 | C24 | H28 | 0.1° | 0.3° |
