P8W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.49Å | |
| C22 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C09 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | N07 | sing | 1.47Å | 1.45Å | |
| N07 | C06 | sing | 1.38Å | 1.34Å | |
| C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C05 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | doub | 1.38Å | 1.35Å | |
| C06 | C33 | sing | 1.41Å | 1.43Å | |
| C05 | C41 | sing | 1.40Å | 1.44Å | |
| C33 | N35 | doub | 1.30Å | 1.29Å | |
| C41 | O42 | doub | 1.22Å | 1.22Å | |
| C41 | N36 | sing | 1.35Å | 1.38Å | |
| N35 | N36 | sing | 1.40Å | 1.37Å | |
| N36 | C37 | sing | 1.46Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| N07 | H7 | sing | 0.97Å | 1.00Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| C37 | H17 | sing | 1.09Å | 1.10Å | |
| C37 | H18 | sing | 1.09Å | 1.10Å | |
| C37 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C25 | C27 | 120.3° | 120.1° |
| C25 | C23 | C22 | 120.8° | 119.9° |
| C25 | C23 | H11 | 119.6° | 120.0° |
| C23 | C25 | H12 | 119.9° | 119.9° |
| C25 | C27 | C29 | 119.7° | 120.2° |
| C27 | C25 | H12 | 119.9° | 120.0° |
| C25 | C27 | H13 | 120.1° | 119.9° |
| C23 | C22 | C21 | 120.5° | 120.1° |
| C23 | C22 | C31 | 118.2° | 119.8° |
| C22 | C23 | H11 | 119.6° | 120.1° |
| C27 | C29 | C31 | 120.2° | 120.1° |
| C29 | C27 | H13 | 120.1° | 119.9° |
| C27 | C29 | H14 | 119.9° | 119.9° |
| C21 | C22 | C31 | 121.0° | 120.1° |
| C22 | C21 | C19 | 119.6° | 120.2° |
| C22 | C21 | C12 | 121.3° | 120.1° |
| C22 | C31 | C29 | 120.7° | 119.9° |
| C22 | C31 | H15 | 119.7° | 120.1° |
| C31 | C29 | H14 | 119.9° | 120.0° |
| C29 | C31 | H15 | 119.6° | 120.1° |
| C21 | C19 | C17 | 120.4° | 119.9° |
| C19 | C21 | C12 | 119.0° | 119.7° |
| C21 | C19 | H10 | 119.8° | 120.0° |
| C19 | C17 | C15 | 120.3° | 120.1° |
| C19 | C17 | H3 | 119.8° | 120.0° |
| C17 | C19 | H10 | 119.8° | 120.1° |
| C21 | C12 | C09 | 117.3° | 120.1° |
| C21 | C12 | C13 | 119.5° | 119.8° |
| C17 | C15 | C13 | 120.1° | 120.3° |
| C17 | C15 | H2 | 120.0° | 119.9° |
| C15 | C17 | H3 | 119.9° | 119.9° |
| C09 | C12 | C13 | 123.2° | 120.1° |
| C12 | C09 | N07 | 113.7° | 109.5° |
| C12 | C09 | H8 | 108.4° | 109.4° |
| C12 | C09 | H9 | 108.4° | 109.4° |
| C12 | C13 | C15 | 120.7° | 120.1° |
| C12 | C13 | H1 | 119.6° | 119.9° |
| C09 | N07 | C06 | 126.1° | 120.0° |
| C09 | N07 | H7 | 105.2° | 120.0° |
| N07 | C09 | H8 | 108.4° | 109.4° |
| N07 | C09 | H9 | 108.4° | 109.5° |
| N07 | C06 | C05 | 120.8° | 120.3° |
| N07 | C06 | C33 | 121.2° | 120.3° |
| C06 | N07 | H7 | 105.2° | 120.0° |
| C15 | C13 | H1 | 119.7° | 120.0° |
| C13 | C15 | H2 | 120.0° | 119.9° |
| C01 | C05 | C06 | 124.0° | 120.5° |
| C01 | C05 | C41 | 116.4° | 120.5° |
| C05 | C01 | H4 | 109.5° | 109.5° |
| C05 | C01 | H5 | 109.5° | 109.5° |
| C05 | C01 | H6 | 109.5° | 109.5° |
| C05 | C06 | C33 | 118.0° | 119.4° |
| C06 | C05 | C41 | 119.6° | 119.0° |
| C06 | C33 | N35 | 124.8° | 120.4° |
| C06 | C33 | H16 | 117.6° | 119.8° |
| C05 | C41 | O42 | 123.4° | 120.2° |
| C05 | C41 | N36 | 115.5° | 119.6° |
| C33 | N35 | N36 | 116.0° | 121.0° |
| N35 | C33 | H16 | 117.6° | 119.8° |
| O42 | C41 | N36 | 121.1° | 120.2° |
| C41 | N36 | N35 | 126.0° | 120.6° |
| C41 | N36 | C37 | 119.2° | 119.7° |
| N35 | N36 | C37 | 114.8° | 119.7° |
| N36 | C37 | H17 | 109.5° | 109.5° |
| N36 | C37 | H18 | 109.4° | 109.5° |
| N36 | C37 | H19 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.5° |
| H17 | C37 | H18 | 109.5° | 109.5° |
| H17 | C37 | H19 | 109.4° | 109.4° |
| H18 | C37 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C25 | C27 | H12 | 180.0° | 179.9° |
| C25 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C25 | C27 | C29 | 0.1° | 0.0° |
| C25 | C23 | C22 | C21 | 177.1° | 179.9° |
| C25 | C23 | C22 | C31 | 2.6° | 0.2° |
| C23 | C25 | C27 | H13 | 179.9° | 180.0° |
| C27 | C25 | C23 | C22 | 1.2° | 0.1° |
| C25 | C27 | C29 | H13 | 180.0° | 180.0° |
| C25 | C27 | C29 | C31 | 0.0° | 0.3° |
| C27 | C25 | C23 | H11 | 178.8° | 180.0° |
| C25 | C27 | C29 | H14 | 179.9° | 180.0° |
| C23 | C22 | C21 | C31 | 174.4° | 179.7° |
| C23 | C22 | C31 | C29 | 2.7° | 0.6° |
| C23 | C22 | C21 | C19 | 69.1° | 123.1° |
| C23 | C22 | C21 | C12 | 108.2° | 56.9° |
| C22 | C23 | C25 | H12 | 178.8° | 179.9° |
| C23 | C22 | C31 | H15 | 177.3° | 179.7° |
| C27 | C29 | C31 | C22 | 1.4° | 0.6° |
| C27 | C29 | C31 | H14 | 180.0° | 179.7° |
| C29 | C27 | C25 | H12 | 179.8° | 179.9° |
| C27 | C29 | C31 | H15 | 178.6° | 179.7° |
| C21 | C22 | C31 | C29 | 177.2° | 179.8° |
| C22 | C21 | C19 | C12 | 177.3° | 180.0° |
| C22 | C21 | C19 | C17 | 178.2° | 179.7° |
| C22 | C21 | C12 | C09 | 2.2° | 0.0° |
| C22 | C21 | C12 | C13 | 178.1° | 179.9° |
| C22 | C21 | C19 | H10 | 1.8° | 0.0° |
| C21 | C22 | C23 | H11 | 2.9° | 0.1° |
| C21 | C22 | C31 | H15 | 2.8° | 0.0° |
| C22 | C31 | C29 | H15 | 180.0° | 179.7° |
| C31 | C22 | C21 | C19 | 116.5° | 56.6° |
| C31 | C22 | C21 | C12 | 66.2° | 123.4° |
| C31 | C22 | C23 | H11 | 177.4° | 179.7° |
| C22 | C31 | C29 | H14 | 178.6° | 179.7° |
| C31 | C29 | C27 | H13 | 180.0° | 179.7° |
| C21 | C19 | C17 | H10 | 180.0° | 179.7° |
| C21 | C19 | C17 | C15 | 0.4° | 0.2° |
| C19 | C21 | C12 | C09 | 179.5° | 180.0° |
| C19 | C21 | C12 | C13 | 0.8° | 0.1° |
| C21 | C19 | C17 | H3 | 179.6° | 179.7° |
| C17 | C19 | C21 | C12 | 0.8° | 0.3° |
| C19 | C17 | C15 | H3 | 180.0° | 179.9° |
| C19 | C17 | C15 | C13 | 0.0° | 0.1° |
| C19 | C17 | C15 | H2 | 180.0° | 180.0° |
| C21 | C12 | C09 | C13 | 179.7° | 179.9° |
| C21 | C12 | C09 | N07 | 163.4° | 74.0° |
| C21 | C12 | C13 | C15 | 0.5° | 0.2° |
| C21 | C12 | C13 | H1 | 179.5° | 180.0° |
| C21 | C12 | C09 | H8 | 76.0° | 46.0° |
| C21 | C12 | C09 | H9 | 42.8° | 166.1° |
| C12 | C21 | C19 | H10 | 179.2° | 180.0° |
| C17 | C15 | C13 | C12 | 0.0° | 0.3° |
| C17 | C15 | C13 | H2 | 180.0° | 179.9° |
| C17 | C15 | C13 | H1 | 180.0° | 179.9° |
| C15 | C17 | C19 | H10 | 179.6° | 180.0° |
| C12 | C09 | N07 | H8 | 120.6° | 120.0° |
| C12 | C09 | N07 | H9 | 120.6° | 120.0° |
| C12 | C09 | N07 | C06 | 89.7° | 178.1° |
| C09 | C12 | C13 | C15 | 179.9° | 179.7° |
| C09 | C12 | C13 | H1 | 0.1° | 0.1° |
| C12 | C09 | N07 | H7 | 148.1° | 1.9° |
| C12 | C09 | H8 | H9 | 118.1° | 120.0° |
| C13 | C12 | C09 | N07 | 16.9° | 106.0° |
| C12 | C13 | C15 | H1 | 180.0° | 179.8° |
| C12 | C13 | C15 | H2 | 179.9° | 179.8° |
| C13 | C12 | C09 | H8 | 103.7° | 134.1° |
| C13 | C12 | C09 | H9 | 137.6° | 14.0° |
| C09 | N07 | C06 | H7 | 122.2° | 180.0° |
| C09 | N07 | C06 | C05 | 177.6° | 180.0° |
| C09 | N07 | C06 | C33 | 2.2° | 0.0° |
| N07 | C09 | H8 | H9 | 118.1° | 120.0° |
| N07 | C06 | C05 | C01 | 0.2° | 0.0° |
| N07 | C06 | C05 | C33 | 179.8° | 180.0° |
| N07 | C06 | C05 | C41 | 179.4° | 179.7° |
| N07 | C06 | C33 | N35 | 179.9° | 180.0° |
| C06 | N07 | C09 | H8 | 30.9° | 58.2° |
| C06 | N07 | C09 | H9 | 149.6° | 61.9° |
| N07 | C06 | C33 | H16 | 0.1° | 0.0° |
| C13 | C15 | C17 | H3 | 180.0° | 180.0° |
| C01 | C05 | C06 | C41 | 179.6° | 179.8° |
| C01 | C05 | C06 | C33 | 179.9° | 180.0° |
| C01 | C05 | C41 | O42 | 0.5° | 0.0° |
| C01 | C05 | C41 | N36 | 179.6° | 179.8° |
| C05 | C01 | H4 | H5 | 120.0° | 120.0° |
| C05 | C01 | H4 | H6 | 120.0° | 120.0° |
| C05 | C01 | H5 | H6 | 120.0° | 120.0° |
| C05 | C06 | C33 | N35 | 0.1° | 0.0° |
| C06 | C05 | C41 | O42 | 179.9° | 179.8° |
| C06 | C05 | C41 | N36 | 0.8° | 0.5° |
| C06 | C05 | C01 | H4 | 180.0° | 179.7° |
| C06 | C05 | C01 | H5 | 60.0° | 59.8° |
| C06 | C05 | C01 | H6 | 60.0° | 60.3° |
| C05 | C06 | N07 | H7 | 60.2° | 0.0° |
| C05 | C06 | C33 | H16 | 179.9° | 180.0° |
| C33 | C06 | C05 | C41 | 0.5° | 0.2° |
| C06 | C33 | N35 | H16 | 180.0° | 179.9° |
| C06 | C33 | N35 | N36 | 0.3° | 0.0° |
| C33 | C06 | N07 | H7 | 120.0° | 180.0° |
| C05 | C41 | O42 | N36 | 179.1° | 179.8° |
| C05 | C41 | N36 | N35 | 0.6° | 0.5° |
| C05 | C41 | N36 | C37 | 179.9° | 179.7° |
| C41 | C05 | C01 | H4 | 0.4° | 0.0° |
| C41 | C05 | C01 | H5 | 120.4° | 120.0° |
| C41 | C05 | C01 | H6 | 119.6° | 119.9° |
| C33 | N35 | N36 | C41 | 0.1° | 0.3° |
| C33 | N35 | N36 | C37 | 179.6° | 180.0° |
| O42 | C41 | N36 | N35 | 179.8° | 179.8° |
| O42 | C41 | N36 | C37 | 0.8° | 0.0° |
| C41 | N36 | N35 | C37 | 179.4° | 179.8° |
| C41 | N36 | C37 | H17 | 179.5° | 179.8° |
| C41 | N36 | C37 | H18 | 60.5° | 59.8° |
| C41 | N36 | C37 | H19 | 59.5° | 60.3° |
| N36 | N35 | C33 | H16 | 179.7° | 180.0° |
| N35 | N36 | C37 | H17 | 0.0° | 0.0° |
| N35 | N36 | C37 | H18 | 120.0° | 120.0° |
| N35 | N36 | C37 | H19 | 120.0° | 120.0° |
| N36 | C37 | H17 | H18 | 120.0° | 120.0° |
| N36 | C37 | H17 | H19 | 120.0° | 120.0° |
| N36 | C37 | H18 | H19 | 120.0° | 120.1° |
| H1 | C13 | C15 | H2 | 0.1° | 0.0° |
| H2 | C15 | C17 | H3 | 0.0° | 0.1° |
| H3 | C17 | C19 | H10 | 0.4° | 0.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | N07 | C09 | H8 | 91.3° | 121.9° |
| H7 | N07 | C09 | H9 | 27.4° | 118.0° |
| H11 | C23 | C25 | H12 | 1.2° | 0.1° |
| H12 | C25 | C27 | H13 | 0.1° | 0.1° |
| H13 | C27 | C29 | H14 | 0.0° | 0.0° |
| H14 | C29 | C31 | H15 | 1.4° | 0.0° |
| H17 | C37 | H18 | H19 | 120.0° | 119.9° |
