PWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | N | sing | 1.42Å | 1.31Å | |
| N | C18 | doub | 1.31Å | 1.35Å | Aromatic |
| N | C | sing | 1.33Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.41Å | |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C11 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| O2 | C5 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | N | C18 | 119.6° | 118.6° |
| O | N | C | 119.5° | 118.6° |
| C18 | N | C | 120.9° | 122.8° |
| N | C18 | C17 | 121.3° | 120.2° |
| N | C18 | H13 | 119.4° | 119.9° |
| N | C | C1 | 122.2° | 121.6° |
| N | C | H12 | 118.9° | 119.2° |
| C18 | C17 | C16 | 121.8° | 122.0° |
| C18 | C17 | C12 | 118.9° | 118.7° |
| C17 | C18 | H13 | 119.4° | 119.9° |
| C | C1 | C12 | 118.4° | 118.4° |
| C | C1 | N1 | 122.9° | 120.8° |
| C1 | C | H12 | 118.9° | 119.2° |
| C16 | C17 | C12 | 119.2° | 119.3° |
| C17 | C16 | C15 | 120.6° | 119.5° |
| C17 | C16 | H15 | 119.7° | 120.3° |
| C17 | C12 | C1 | 118.3° | 118.2° |
| C17 | C12 | C13 | 118.0° | 119.6° |
| C16 | C15 | C14 | 120.6° | 121.1° |
| C16 | C15 | H10 | 119.7° | 119.5° |
| C15 | C16 | H15 | 119.7° | 120.2° |
| C12 | C1 | N1 | 116.6° | 120.8° |
| C1 | C12 | C13 | 123.6° | 122.2° |
| C1 | N1 | C2 | 129.8° | 120.0° |
| C1 | N1 | H1 | 115.1° | 120.0° |
| C12 | C13 | C14 | 121.0° | 119.5° |
| C12 | C13 | H9 | 119.6° | 120.3° |
| CL | C9 | C10 | 119.0° | 120.0° |
| CL | C9 | C8 | 119.2° | 120.0° |
| O1 | C2 | N1 | 123.4° | 120.0° |
| O1 | C2 | C3 | 121.9° | 119.9° |
| C15 | C14 | C13 | 120.7° | 121.0° |
| C14 | C15 | H10 | 119.7° | 119.5° |
| C15 | C14 | H16 | 119.7° | 119.5° |
| N1 | C2 | C3 | 114.3° | 120.0° |
| C2 | N1 | H1 | 115.1° | 120.0° |
| C2 | C3 | C11 | 106.4° | 109.4° |
| C2 | C3 | C4 | 109.8° | 109.5° |
| C2 | C3 | H11 | 108.8° | 109.3° |
| C14 | C13 | H9 | 119.5° | 120.2° |
| C13 | C14 | H16 | 119.6° | 119.5° |
| C9 | C10 | C11 | 119.6° | 120.3° |
| C10 | C9 | C8 | 121.7° | 119.9° |
| C9 | C10 | H8 | 120.2° | 119.8° |
| C10 | C11 | C3 | 123.0° | 118.8° |
| C10 | C11 | C6 | 118.4° | 119.8° |
| C11 | C10 | H8 | 120.2° | 119.9° |
| C9 | C8 | C7 | 119.2° | 120.0° |
| C9 | C8 | H7 | 120.4° | 120.0° |
| C11 | C3 | C4 | 114.4° | 109.7° |
| C3 | C11 | C6 | 118.6° | 121.4° |
| C11 | C3 | H11 | 109.0° | 109.4° |
| C3 | C4 | C5 | 112.6° | 108.3° |
| C3 | C4 | H2 | 108.7° | 109.7° |
| C3 | C4 | H3 | 108.7° | 109.7° |
| C4 | C3 | H11 | 108.3° | 109.5° |
| C11 | C6 | C7 | 121.6° | 119.7° |
| C11 | C6 | O2 | 121.6° | 121.8° |
| C8 | C7 | C6 | 119.4° | 120.2° |
| C8 | C7 | H6 | 120.3° | 119.9° |
| C7 | C8 | H7 | 120.4° | 120.1° |
| C7 | C6 | O2 | 116.7° | 118.5° |
| C6 | C7 | H6 | 120.3° | 119.9° |
| C6 | O2 | C5 | 112.6° | 117.9° |
| C4 | C5 | O2 | 112.9° | 108.4° |
| C5 | C4 | H2 | 108.7° | 109.7° |
| C5 | C4 | H3 | 108.7° | 109.7° |
| C4 | C5 | H4 | 108.6° | 109.7° |
| C4 | C5 | H5 | 108.6° | 109.7° |
| O2 | C5 | H4 | 108.6° | 109.7° |
| O2 | C5 | H5 | 108.6° | 109.7° |
| H2 | C4 | H3 | 109.5° | 109.6° |
| H4 | C5 | H5 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | N | C18 | C | 177.2° | 179.5° |
| O | N | C18 | C17 | 177.2° | 180.0° |
| O | N | C | C1 | 177.2° | 179.7° |
| O | N | C | H12 | 2.8° | 0.2° |
| O | N | C18 | H13 | 2.8° | 0.3° |
| N | C18 | C17 | H13 | 180.0° | 179.7° |
| C18 | N | C | C1 | 0.0° | 0.2° |
| N | C18 | C17 | C16 | 175.3° | 179.7° |
| N | C18 | C17 | C12 | 1.1° | 0.5° |
| C18 | N | C | H12 | 180.0° | 179.7° |
| C | N | C18 | C17 | 0.0° | 0.5° |
| N | C | C1 | H12 | 180.0° | 179.9° |
| N | C | C1 | C12 | 1.1° | 0.1° |
| N | C | C1 | N1 | 162.1° | 180.0° |
| C | N | C18 | H13 | 180.0° | 179.2° |
| C18 | C17 | C16 | C12 | 176.4° | 179.2° |
| C18 | C17 | C16 | C15 | 176.7° | 180.0° |
| C18 | C17 | C12 | C1 | 2.1° | 0.2° |
| C18 | C17 | C12 | C13 | 177.4° | 179.7° |
| C18 | C17 | C16 | H15 | 3.3° | 0.9° |
| C | C1 | C12 | C17 | 2.1° | 0.1° |
| C | C1 | C12 | N1 | 164.2° | 179.9° |
| C | C1 | C12 | C13 | 177.1° | 180.0° |
| C | C1 | N1 | C2 | 26.7° | 21.0° |
| C | C1 | N1 | H1 | 153.3° | 158.6° |
| C17 | C16 | C15 | H15 | 180.0° | 179.2° |
| C16 | C17 | C12 | C1 | 174.3° | 179.5° |
| C16 | C17 | C12 | C13 | 0.9° | 0.5° |
| C17 | C16 | C15 | C14 | 0.2° | 0.6° |
| C17 | C16 | C15 | H10 | 179.8° | 179.5° |
| C16 | C17 | C18 | H13 | 4.7° | 0.0° |
| C12 | C17 | C16 | C15 | 0.3° | 0.8° |
| C17 | C12 | C1 | C13 | 174.9° | 179.9° |
| C17 | C12 | C1 | N1 | 162.1° | 180.0° |
| C17 | C12 | C13 | C14 | 1.0° | 0.0° |
| C17 | C12 | C13 | H9 | 179.1° | 179.7° |
| C12 | C17 | C18 | H13 | 178.9° | 179.2° |
| C12 | C17 | C16 | H15 | 179.7° | 179.9° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H16 | 179.9° | 180.0° |
| C12 | C1 | N1 | C2 | 136.8° | 159.1° |
| C1 | C12 | C13 | C14 | 174.0° | 179.9° |
| C12 | C1 | N1 | H1 | 43.2° | 21.2° |
| C1 | C12 | C13 | H9 | 6.0° | 0.3° |
| C12 | C1 | C | H12 | 178.9° | 180.0° |
| N1 | C1 | C12 | C13 | 12.8° | 0.1° |
| C1 | N1 | C2 | O1 | 15.3° | 1.5° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 171.5° | 178.5° |
| N1 | C1 | C | H12 | 18.0° | 0.1° |
| C12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C12 | C13 | C14 | H9 | 180.0° | 179.7° |
| C12 | C13 | C14 | H16 | 179.5° | 179.7° |
| CL | C9 | C10 | C8 | 179.4° | 180.0° |
| CL | C9 | C10 | C11 | 179.3° | 180.0° |
| CL | C9 | C8 | C7 | 178.4° | 179.9° |
| CL | C9 | C8 | H7 | 1.6° | 0.0° |
| CL | C9 | C10 | H8 | 0.7° | 0.1° |
| O1 | C2 | N1 | C3 | 173.3° | 180.0° |
| O1 | C2 | C3 | C11 | 13.5° | 99.5° |
| O1 | C2 | C3 | C4 | 110.9° | 20.8° |
| O1 | C2 | N1 | H1 | 164.7° | 178.2° |
| O1 | C2 | C3 | H11 | 130.7° | 140.7° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | H9 | 179.6° | 179.9° |
| C14 | C15 | C16 | H15 | 179.8° | 179.7° |
| N1 | C2 | C3 | C11 | 173.2° | 80.5° |
| N1 | C2 | C3 | C4 | 62.5° | 159.2° |
| N1 | C2 | C3 | H11 | 55.9° | 39.3° |
| C2 | C3 | C11 | C10 | 79.2° | 42.2° |
| C2 | C3 | C11 | C4 | 121.4° | 120.1° |
| C2 | C3 | C11 | H11 | 117.2° | 119.8° |
| C2 | C3 | C4 | H11 | 118.7° | 119.8° |
| C2 | C3 | C11 | C6 | 99.5° | 138.0° |
| C2 | C3 | C4 | C5 | 119.7° | 168.3° |
| C3 | C2 | N1 | H1 | 8.5° | 1.8° |
| C2 | C3 | C4 | H2 | 0.8° | 71.9° |
| C2 | C3 | C4 | H3 | 119.8° | 48.6° |
| C13 | C14 | C15 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | C3 | 177.7° | 179.6° |
| C9 | C10 | C11 | C6 | 1.0° | 0.2° |
| C10 | C9 | C8 | C7 | 1.0° | 0.1° |
| C10 | C9 | C8 | H7 | 179.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C3 | C6 | 178.7° | 179.8° |
| C10 | C11 | C3 | C4 | 159.4° | 162.3° |
| C10 | C11 | C6 | C7 | 1.1° | 0.2° |
| C10 | C11 | C6 | O2 | 178.1° | 179.6° |
| C10 | C11 | C3 | H11 | 38.0° | 77.6° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.9° | 0.1° |
| C9 | C8 | C7 | H6 | 179.1° | 179.9° |
| C8 | C9 | C10 | H8 | 179.9° | 180.0° |
| C11 | C3 | C4 | H11 | 121.8° | 120.0° |
| C3 | C11 | C6 | C7 | 177.6° | 179.6° |
| C3 | C11 | C6 | O2 | 3.2° | 0.5° |
| C11 | C3 | C4 | C5 | 0.2° | 48.2° |
| C11 | C3 | C4 | H2 | 120.3° | 168.0° |
| C11 | C3 | C4 | H3 | 120.6° | 71.5° |
| C3 | C11 | C10 | H8 | 2.3° | 0.4° |
| C4 | C3 | C11 | C6 | 21.9° | 17.9° |
| C3 | C4 | C5 | H2 | 120.5° | 119.7° |
| C3 | C4 | C5 | H3 | 120.5° | 119.7° |
| C3 | C4 | C5 | O2 | 39.9° | 64.7° |
| C3 | C4 | H2 | H3 | 118.6° | 120.5° |
| C3 | C4 | C5 | H4 | 160.4° | 175.6° |
| C3 | C4 | C5 | H5 | 80.6° | 55.1° |
| C11 | C6 | C7 | C8 | 0.2° | 0.1° |
| C11 | C6 | C7 | O2 | 179.2° | 179.9° |
| C11 | C6 | O2 | C5 | 39.0° | 17.2° |
| C11 | C6 | C7 | H6 | 179.8° | 179.9° |
| C6 | C11 | C10 | H8 | 179.0° | 179.8° |
| C6 | C11 | C3 | H11 | 143.3° | 102.2° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | O2 | 179.0° | 179.8° |
| C7 | C6 | O2 | C5 | 140.3° | 162.9° |
| C6 | C7 | C8 | H7 | 179.1° | 180.0° |
| C6 | O2 | C5 | C4 | 60.9° | 49.1° |
| C6 | O2 | C5 | H4 | 178.6° | 168.9° |
| C6 | O2 | C5 | H5 | 59.6° | 70.7° |
| O2 | C6 | C7 | H6 | 0.9° | 0.2° |
| C4 | C5 | O2 | H4 | 120.5° | 119.8° |
| C4 | C5 | O2 | H5 | 120.5° | 119.8° |
| C5 | C4 | H2 | H3 | 118.6° | 120.6° |
| C4 | C5 | H4 | H5 | 118.4° | 120.5° |
| C5 | C4 | C3 | H11 | 121.6° | 71.8° |
| O2 | C5 | C4 | H2 | 80.6° | 175.6° |
| O2 | C5 | C4 | H3 | 160.4° | 55.1° |
| O2 | C5 | H4 | H5 | 118.4° | 120.5° |
| H2 | C4 | C5 | H4 | 40.0° | 55.8° |
| H2 | C4 | C5 | H5 | 158.9° | 64.6° |
| H2 | C4 | C3 | H11 | 117.9° | 47.9° |
| H3 | C4 | C5 | H4 | 79.1° | 64.7° |
| H3 | C4 | C5 | H5 | 39.9° | 174.8° |
| H3 | C4 | C3 | H11 | 1.1° | 168.4° |
| H6 | C7 | C8 | H7 | 0.9° | 0.0° |
| H9 | C13 | C14 | H16 | 0.5° | 0.0° |
| H10 | C15 | C16 | H15 | 0.2° | 0.3° |
| H10 | C15 | C14 | H16 | 0.1° | 0.1° |
