PFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O51 | C47 | sing | 1.43Å | 1.42Å | |
| O51 | H51 | sing | 0.97Å | 0.95Å | |
| C47 | C48 | sing | 1.51Å | 1.51Å | |
| C47 | H471 | sing | 1.09Å | 1.12Å | |
| C47 | H472 | sing | 1.09Å | 1.11Å | |
| C48 | S45 | sing | 1.74Å | 1.70Å | Aromatic |
| C48 | N44 | doub | 1.31Å | 1.33Å | Aromatic |
| S45 | C43 | sing | 1.79Å | 1.72Å | Aromatic |
| C43 | C40 | doub | 1.37Å | 1.38Å | Aromatic |
| C43 | H431 | sing | 1.08Å | 1.10Å | |
| N44 | C40 | sing | 1.32Å | 1.39Å | Aromatic |
| C40 | C36 | sing | 1.48Å | 1.45Å | Aromatic |
| C36 | C35 | doub | 1.39Å | 1.41Å | Aromatic |
| C36 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C32 | sing | 1.39Å | 1.41Å | Aromatic |
| C35 | H351 | sing | 1.08Å | 1.10Å | |
| C33 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | H331 | sing | 1.08Å | 1.10Å | |
| C37 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | H371 | sing | 1.08Å | 1.10Å | |
| C34 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C34 | H341 | sing | 1.08Å | 1.10Å | |
| C32 | N3 | sing | 1.40Å | 1.40Å | |
| N3 | C4 | sing | 1.38Å | 1.41Å | |
| N3 | H31 | sing | 0.97Å | 1.02Å | |
| C4 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C6 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C13 | sing | 1.37Å | 1.41Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C13 | O15 | sing | 1.36Å | 1.38Å | |
| C13 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| O15 | C20 | sing | 1.43Å | 1.45Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C8 | N5 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C16 | O17 | sing | 1.36Å | 1.37Å | |
| O17 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | C26 | sing | 1.53Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | O51 | H51 | 104.7° | 106.8° |
| O51 | C47 | C48 | 104.7° | 109.5° |
| O51 | C47 | H471 | 114.0° | 109.4° |
| O51 | C47 | H472 | 114.0° | 109.5° |
| C48 | C47 | H471 | 114.0° | 109.4° |
| C48 | C47 | H472 | 114.0° | 109.5° |
| C47 | C48 | S45 | 115.8° | 128.8° |
| C47 | C48 | N44 | 129.3° | 128.8° |
| H471 | C47 | H472 | 96.4° | 109.5° |
| S45 | C48 | N44 | 114.9° | 102.4° |
| C48 | S45 | C43 | 91.0° | 97.5° |
| C48 | N44 | C40 | 109.9° | 121.5° |
| S45 | C43 | C40 | 108.7° | 100.6° |
| S45 | C43 | H431 | 134.2° | 129.7° |
| C40 | C43 | H431 | 117.1° | 129.7° |
| C43 | C40 | N44 | 115.3° | 117.9° |
| C43 | C40 | C36 | 121.6° | 121.0° |
| N44 | C40 | C36 | 123.1° | 121.1° |
| C40 | C36 | C35 | 121.1° | 120.1° |
| C40 | C36 | C33 | 118.9° | 120.1° |
| C35 | C36 | C33 | 120.0° | 119.8° |
| C36 | C35 | C32 | 118.4° | 119.8° |
| C36 | C35 | H351 | 120.7° | 120.1° |
| C36 | C33 | C37 | 122.0° | 120.0° |
| C36 | C33 | H331 | 118.7° | 120.0° |
| C32 | C35 | H351 | 120.9° | 120.1° |
| C35 | C32 | C34 | 120.2° | 119.9° |
| C35 | C32 | N3 | 116.8° | 120.0° |
| C37 | C33 | H331 | 119.4° | 120.0° |
| C33 | C37 | C34 | 117.8° | 120.2° |
| C33 | C37 | H371 | 121.5° | 119.9° |
| C34 | C37 | H371 | 120.7° | 119.9° |
| C37 | C34 | C32 | 121.5° | 120.2° |
| C37 | C34 | H341 | 118.7° | 120.0° |
| C32 | C34 | H341 | 119.7° | 119.8° |
| C34 | C32 | N3 | 123.0° | 120.0° |
| C32 | N3 | C4 | 132.3° | 120.1° |
| C32 | N3 | H31 | 104.3° | 120.0° |
| C4 | N3 | H31 | 104.3° | 120.0° |
| N3 | C4 | N2 | 117.6° | 120.8° |
| N3 | C4 | C6 | 118.5° | 120.9° |
| N2 | C4 | C6 | 123.8° | 118.3° |
| C4 | N2 | C7 | 115.7° | 121.5° |
| C4 | C6 | C9 | 125.9° | 122.0° |
| C4 | C6 | C8 | 114.1° | 118.1° |
| N2 | C7 | N5 | 125.2° | 122.9° |
| N2 | C7 | H71 | 117.9° | 118.6° |
| N5 | C7 | H71 | 116.9° | 118.5° |
| C7 | N5 | C8 | 118.7° | 120.5° |
| C9 | C6 | C8 | 119.9° | 119.9° |
| C6 | C9 | C13 | 120.2° | 119.7° |
| C6 | C9 | H91 | 120.1° | 120.1° |
| C6 | C8 | N5 | 122.3° | 118.7° |
| C6 | C8 | C18 | 119.0° | 119.4° |
| C13 | C9 | H91 | 119.7° | 120.2° |
| C9 | C13 | O15 | 126.4° | 119.6° |
| C9 | C13 | C16 | 119.0° | 120.7° |
| O15 | C13 | C16 | 114.6° | 119.7° |
| C13 | O15 | C20 | 118.1° | 106.8° |
| C13 | C16 | C18 | 120.3° | 120.8° |
| C13 | C16 | O17 | 114.9° | 119.6° |
| O15 | C20 | C21 | 105.2° | 109.5° |
| O15 | C20 | H201 | 113.8° | 109.5° |
| O15 | C20 | H202 | 113.8° | 109.5° |
| C21 | C20 | H201 | 113.8° | 109.5° |
| C21 | C20 | H202 | 113.8° | 109.5° |
| C20 | C21 | H211 | 113.8° | 109.5° |
| C20 | C21 | H212 | 105.3° | 109.5° |
| C20 | C21 | H213 | 113.8° | 109.5° |
| H201 | C20 | H202 | 96.7° | 109.4° |
| H211 | C21 | H212 | 113.8° | 109.5° |
| H211 | C21 | H213 | 96.7° | 109.5° |
| H212 | C21 | H213 | 113.8° | 109.5° |
| N5 | C8 | C18 | 118.7° | 121.8° |
| C8 | C18 | C16 | 121.5° | 119.5° |
| C8 | C18 | H181 | 118.8° | 120.2° |
| C16 | C18 | H181 | 119.7° | 120.3° |
| C18 | C16 | O17 | 124.8° | 119.6° |
| C16 | O17 | C19 | 116.1° | 106.8° |
| O17 | C19 | C26 | 105.8° | 109.5° |
| O17 | C19 | H191 | 113.6° | 109.5° |
| O17 | C19 | H192 | 113.6° | 109.5° |
| C26 | C19 | H191 | 113.6° | 109.4° |
| C26 | C19 | H192 | 113.6° | 109.5° |
| C19 | C26 | H261 | 113.6° | 109.5° |
| C19 | C26 | H262 | 105.8° | 109.5° |
| C19 | C26 | H263 | 113.6° | 109.5° |
| H191 | C19 | H192 | 96.9° | 109.5° |
| H261 | C26 | H262 | 113.6° | 109.5° |
| H261 | C26 | H263 | 96.9° | 109.5° |
| H262 | C26 | H263 | 113.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O51 | C47 | C48 | H471 | 125.3° | 119.9° |
| O51 | C47 | C48 | H472 | 125.3° | 120.1° |
| O51 | C47 | H471 | H472 | 119.9° | 120.0° |
| O51 | C47 | C48 | S45 | 141.1° | 90.0° |
| O51 | C47 | C48 | N44 | 39.6° | 90.3° |
| H51 | O51 | C47 | C48 | 180.0° | 180.0° |
| H51 | O51 | C47 | H471 | 54.7° | 60.0° |
| H51 | O51 | C47 | H472 | 54.7° | 60.0° |
| C48 | C47 | H471 | H472 | 119.9° | 120.0° |
| C47 | C48 | S45 | N44 | 179.4° | 179.8° |
| C47 | C48 | S45 | C43 | 176.2° | 180.0° |
| C47 | C48 | N44 | C40 | 176.5° | 179.8° |
| H471 | C47 | C48 | S45 | 15.8° | 30.0° |
| H471 | C47 | C48 | N44 | 164.9° | 149.7° |
| H472 | C47 | C48 | S45 | 93.7° | 150.0° |
| H472 | C47 | C48 | N44 | 85.6° | 29.7° |
| C48 | S45 | C43 | C40 | 2.5° | 0.0° |
| C48 | S45 | C43 | H431 | 177.5° | 179.9° |
| S45 | C48 | N44 | C40 | 2.8° | 0.5° |
| N44 | C48 | S45 | C43 | 3.2° | 0.2° |
| C48 | N44 | C40 | C43 | 0.8° | 0.5° |
| C48 | N44 | C40 | C36 | 178.8° | 179.7° |
| S45 | C43 | C40 | H431 | 180.0° | 179.9° |
| S45 | C43 | C40 | N44 | 1.5° | 0.3° |
| S45 | C43 | C40 | C36 | 178.9° | 180.0° |
| C43 | C40 | N44 | C36 | 179.6° | 179.7° |
| C43 | C40 | C36 | C35 | 170.6° | 139.7° |
| C43 | C40 | C36 | C33 | 9.5° | 40.0° |
| H431 | C43 | C40 | N44 | 178.5° | 179.8° |
| H431 | C43 | C40 | C36 | 1.1° | 0.1° |
| N44 | C40 | C36 | C35 | 9.9° | 40.0° |
| N44 | C40 | C36 | C33 | 170.1° | 140.3° |
| C40 | C36 | C35 | C33 | 179.9° | 179.7° |
| C40 | C36 | C35 | C32 | 177.9° | 179.7° |
| C40 | C36 | C35 | H351 | 2.1° | 0.3° |
| C40 | C36 | C33 | C37 | 179.3° | 180.0° |
| C40 | C36 | C33 | H331 | 0.7° | 0.0° |
| C36 | C35 | C32 | H351 | 180.0° | 179.4° |
| C35 | C36 | C33 | C37 | 0.6° | 0.3° |
| C35 | C36 | C33 | H331 | 179.3° | 179.7° |
| C36 | C35 | C32 | C34 | 1.8° | 0.5° |
| C36 | C35 | C32 | N3 | 177.2° | 179.7° |
| C33 | C36 | C35 | C32 | 2.0° | 0.6° |
| C33 | C36 | C35 | H351 | 178.0° | 180.0° |
| C36 | C33 | C37 | H331 | 180.0° | 180.0° |
| C36 | C33 | C37 | C34 | 1.0° | 0.0° |
| C36 | C33 | C37 | H371 | 179.0° | 179.9° |
| C35 | C32 | C34 | C37 | 0.2° | 0.2° |
| C35 | C32 | C34 | N3 | 179.0° | 179.8° |
| C35 | C32 | C34 | H341 | 179.8° | 179.8° |
| C35 | C32 | N3 | C4 | 148.7° | 33.0° |
| C35 | C32 | N3 | H31 | 86.0° | 146.9° |
| H351 | C35 | C32 | C34 | 178.2° | 179.9° |
| H351 | C35 | C32 | N3 | 2.8° | 0.3° |
| C33 | C37 | C34 | H371 | 180.0° | 179.9° |
| C33 | C37 | C34 | C32 | 1.2° | 0.0° |
| C33 | C37 | C34 | H341 | 178.8° | 180.0° |
| H331 | C33 | C37 | C34 | 179.0° | 180.0° |
| H331 | C33 | C37 | H371 | 1.0° | 0.1° |
| C37 | C34 | C32 | H341 | 180.0° | 180.0° |
| C37 | C34 | C32 | N3 | 178.8° | 180.0° |
| H371 | C37 | C34 | C32 | 178.8° | 180.0° |
| H371 | C37 | C34 | H341 | 1.2° | 0.1° |
| C34 | C32 | N3 | C4 | 32.3° | 147.2° |
| C34 | C32 | N3 | H31 | 93.0° | 32.9° |
| H341 | C34 | C32 | N3 | 1.3° | 0.0° |
| C32 | N3 | C4 | H31 | 125.3° | 179.9° |
| C32 | N3 | C4 | N2 | 13.3° | 5.6° |
| C32 | N3 | C4 | C6 | 165.5° | 174.4° |
| N3 | C4 | N2 | C6 | 178.8° | 180.0° |
| N3 | C4 | N2 | C7 | 178.9° | 180.0° |
| N3 | C4 | C6 | C9 | 0.3° | 0.0° |
| N3 | C4 | C6 | C8 | 179.3° | 180.0° |
| H31 | N3 | C4 | N2 | 138.6° | 174.5° |
| H31 | N3 | C4 | C6 | 40.2° | 5.5° |
| C4 | N2 | C7 | N5 | 0.9° | 0.1° |
| C4 | N2 | C7 | H71 | 179.1° | 180.0° |
| N2 | C4 | C6 | C9 | 179.0° | 180.0° |
| N2 | C4 | C6 | C8 | 1.9° | 0.0° |
| C6 | C4 | N2 | C7 | 2.3° | 0.0° |
| C4 | C6 | C9 | C8 | 179.0° | 180.0° |
| C4 | C6 | C9 | C13 | 179.2° | 179.7° |
| C4 | C6 | C9 | H91 | 0.8° | 0.0° |
| C4 | C6 | C8 | N5 | 0.0° | 0.0° |
| C4 | C6 | C8 | C18 | 179.8° | 180.0° |
| N2 | C7 | N5 | H71 | 180.0° | 179.9° |
| N2 | C7 | N5 | C8 | 0.9° | 0.1° |
| C7 | N5 | C8 | C6 | 1.3° | 0.1° |
| C7 | N5 | C8 | C18 | 178.9° | 180.0° |
| H71 | C7 | N5 | C8 | 179.1° | 180.0° |
| C6 | C9 | C13 | H91 | 180.0° | 179.8° |
| C6 | C9 | C13 | O15 | 177.9° | 180.0° |
| C6 | C9 | C13 | C16 | 0.1° | 0.5° |
| C9 | C6 | C8 | N5 | 179.1° | 180.0° |
| C9 | C6 | C8 | C18 | 0.6° | 0.0° |
| C8 | C6 | C9 | C13 | 0.2° | 0.3° |
| C8 | C6 | C9 | H91 | 179.8° | 179.9° |
| C6 | C8 | N5 | C18 | 179.8° | 180.0° |
| C6 | C8 | C18 | C16 | 0.8° | 0.1° |
| C6 | C8 | C18 | H181 | 179.2° | 180.0° |
| C9 | C13 | O15 | C16 | 177.8° | 179.5° |
| C9 | C13 | O15 | C20 | 13.6° | 0.0° |
| C9 | C13 | C16 | C18 | 0.0° | 0.4° |
| C9 | C13 | C16 | O17 | 180.0° | 179.7° |
| H91 | C9 | C13 | O15 | 2.1° | 0.2° |
| H91 | C9 | C13 | C16 | 179.9° | 179.7° |
| C13 | O15 | C20 | C21 | 174.7° | 180.0° |
| C13 | O15 | C20 | H201 | 60.0° | 60.0° |
| C13 | O15 | C20 | H202 | 49.5° | 59.9° |
| O15 | C13 | C16 | C18 | 178.0° | 179.9° |
| O15 | C13 | C16 | O17 | 2.0° | 0.2° |
| C16 | C13 | O15 | C20 | 164.3° | 179.5° |
| C13 | C16 | C18 | C8 | 0.5° | 0.1° |
| C13 | C16 | C18 | O17 | 180.0° | 179.9° |
| C13 | C16 | C18 | H181 | 179.5° | 179.8° |
| C13 | C16 | O17 | C19 | 175.2° | 179.8° |
| O15 | C20 | C21 | H201 | 125.3° | 120.0° |
| O15 | C20 | C21 | H202 | 125.3° | 120.1° |
| O15 | C20 | H201 | H202 | 119.7° | 120.0° |
| O15 | C20 | C21 | H211 | 54.7° | 180.0° |
| O15 | C20 | C21 | H212 | 180.0° | 60.1° |
| O15 | C20 | C21 | H213 | 54.7° | 60.0° |
| C21 | C20 | H201 | H202 | 119.7° | 120.0° |
| C20 | C21 | H211 | H212 | 120.6° | 120.0° |
| C20 | C21 | H211 | H213 | 119.7° | 120.0° |
| C20 | C21 | H212 | H213 | 125.3° | 120.0° |
| H201 | C20 | C21 | H211 | 180.0° | 60.0° |
| H201 | C20 | C21 | H212 | 54.7° | 179.9° |
| H201 | C20 | C21 | H213 | 70.6° | 60.0° |
| H202 | C20 | C21 | H211 | 70.6° | 60.0° |
| H202 | C20 | C21 | H212 | 54.7° | 60.0° |
| H202 | C20 | C21 | H213 | 180.0° | 179.9° |
| H211 | C21 | H212 | H213 | 109.5° | 120.0° |
| N5 | C8 | C18 | C16 | 179.0° | 179.9° |
| N5 | C8 | C18 | H181 | 1.0° | 0.1° |
| C8 | C18 | C16 | H181 | 180.0° | 179.9° |
| C8 | C18 | C16 | O17 | 179.5° | 180.0° |
| C18 | C16 | O17 | C19 | 4.8° | 0.1° |
| H181 | C18 | C16 | O17 | 0.5° | 0.1° |
| C16 | O17 | C19 | C26 | 163.7° | 180.0° |
| C16 | O17 | C19 | H191 | 71.0° | 60.0° |
| C16 | O17 | C19 | H192 | 38.5° | 60.0° |
| O17 | C19 | C26 | H191 | 125.3° | 120.0° |
| O17 | C19 | C26 | H192 | 125.3° | 120.0° |
| O17 | C19 | H191 | H192 | 119.5° | 120.0° |
| O17 | C19 | C26 | H261 | 54.7° | 180.0° |
| O17 | C19 | C26 | H262 | 180.0° | 60.0° |
| O17 | C19 | C26 | H263 | 54.7° | 60.0° |
| C26 | C19 | H191 | H192 | 119.5° | 120.0° |
| C19 | C26 | H261 | H262 | 121.0° | 120.1° |
| C19 | C26 | H261 | H263 | 119.5° | 120.0° |
| C19 | C26 | H262 | H263 | 125.2° | 120.0° |
| H191 | C19 | C26 | H261 | 180.0° | 60.0° |
| H191 | C19 | C26 | H262 | 54.7° | 60.0° |
| H191 | C19 | C26 | H263 | 70.5° | 180.0° |
| H192 | C19 | C26 | H261 | 70.5° | 60.0° |
| H192 | C19 | C26 | H262 | 54.7° | 180.0° |
| H192 | C19 | C26 | H263 | 180.0° | 60.0° |
| H261 | C26 | H262 | H263 | 109.5° | 120.0° |
