5PB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.35Å | |
| N1 | N5 | sing | 1.40Å | 1.41Å | |
| C2 | N3 | sing | 1.38Å | 1.33Å | |
| C2 | S33 | sing | 1.76Å | 1.75Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | |
| N3 | C8 | sing | 1.40Å | 1.34Å | |
| C4 | N5 | sing | 1.35Å | 1.35Å | |
| C4 | O6 | doub | 1.22Å | 1.28Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O18 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| S33 | C34 | sing | 1.81Å | 1.76Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C35 | O38 | doub | 1.21Å | 1.22Å | |
| C35 | C39 | sing | 1.47Å | 1.51Å | |
| C39 | C40 | doub | 1.40Å | 1.40Å | Aromatic |
| C39 | C44 | sing | 1.40Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C42 | doub | 1.39Å | 1.40Å | Aromatic |
| C42 | C43 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | CL49 | sing | 1.74Å | 1.80Å | |
| C43 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 103.4° | 108.0° |
| N1 | C2 | N3 | 109.8° | 108.6° |
| N1 | C2 | S33 | 119.7° | 125.7° |
| N1 | N5 | C4 | 104.3° | 107.4° |
| N1 | N5 | HN5 | 127.8° | 126.3° |
| N3 | C2 | S33 | 123.6° | 125.7° |
| C2 | N3 | C4 | 101.5° | 108.3° |
| C2 | N3 | C8 | 121.0° | 125.8° |
| C2 | S33 | C34 | 109.0° | 100.0° |
| C4 | N3 | C8 | 119.3° | 125.9° |
| N3 | C4 | N5 | 109.4° | 107.6° |
| N3 | C4 | O6 | 121.1° | 126.2° |
| N3 | C8 | C9 | 123.6° | 120.0° |
| N3 | C8 | C13 | 122.3° | 120.0° |
| N5 | C4 | O6 | 118.4° | 126.2° |
| C4 | N5 | HN5 | 127.9° | 126.2° |
| C9 | C8 | C13 | 114.1° | 120.0° |
| C8 | C9 | C10 | 123.5° | 120.0° |
| C8 | C9 | H9 | 118.3° | 120.0° |
| C8 | C13 | C12 | 123.9° | 120.0° |
| C8 | C13 | H13 | 118.0° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C10 | C9 | H9 | 118.2° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 118.3° | 120.0° |
| C10 | C11 | O18 | 121.4° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C12 | C11 | O18 | 120.4° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C11 | O18 | C19 | 121.6° | 117.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 118.1° | 120.0° |
| O18 | C19 | C20 | 109.7° | 109.5° |
| O18 | C19 | H19 | 109.4° | 109.4° |
| O18 | C19 | H19A | 109.3° | 109.5° |
| C19 | C20 | C23 | 120.2° | 120.0° |
| C19 | C20 | C27 | 120.1° | 120.0° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C20 | C19 | H19A | 109.4° | 109.5° |
| C23 | C20 | C27 | 119.7° | 120.0° |
| C20 | C23 | C24 | 120.1° | 120.0° |
| C20 | C23 | H23 | 120.0° | 120.0° |
| C20 | C27 | C26 | 120.1° | 120.0° |
| C20 | C27 | H27 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.1° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C25 | C24 | H24 | 119.9° | 119.9° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C27 | C26 | H26 | 120.0° | 120.0° |
| C26 | C27 | H27 | 119.9° | 120.0° |
| S33 | C34 | C35 | 110.4° | 109.5° |
| S33 | C34 | H34 | 109.2° | 109.4° |
| S33 | C34 | H34A | 109.1° | 109.5° |
| C34 | C35 | O38 | 119.1° | 120.0° |
| C34 | C35 | C39 | 121.2° | 120.0° |
| C35 | C34 | H34 | 109.2° | 109.5° |
| C35 | C34 | H34A | 109.2° | 109.5° |
| O38 | C35 | C39 | 119.7° | 120.0° |
| C35 | C39 | C40 | 120.2° | 120.1° |
| C35 | C39 | C44 | 120.3° | 120.2° |
| C40 | C39 | C44 | 119.5° | 119.7° |
| C39 | C40 | C41 | 120.1° | 119.8° |
| C39 | C40 | H40 | 119.9° | 120.1° |
| C39 | C44 | C43 | 120.4° | 119.8° |
| C39 | C44 | H44 | 119.8° | 120.1° |
| C40 | C41 | C42 | 120.1° | 120.1° |
| C41 | C40 | H40 | 119.9° | 120.1° |
| C40 | C41 | H41 | 119.9° | 119.9° |
| C41 | C42 | C43 | 119.7° | 120.4° |
| C41 | C42 | CL49 | 120.6° | 119.8° |
| C42 | C41 | H41 | 119.9° | 120.0° |
| C43 | C42 | CL49 | 119.7° | 119.8° |
| C42 | C43 | C44 | 120.1° | 120.2° |
| C42 | C43 | H43 | 120.0° | 119.9° |
| C44 | C43 | H43 | 119.9° | 119.9° |
| C43 | C44 | H44 | 119.8° | 120.1° |
| H19 | C19 | H19A | 109.6° | 109.5° |
| H34 | C34 | H34A | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | S33 | 150.8° | 179.9° |
| N1 | C2 | N3 | C4 | 32.5° | 0.1° |
| N1 | C2 | N3 | C8 | 167.3° | 180.0° |
| C2 | N1 | N5 | C4 | 1.6° | 0.0° |
| N1 | C2 | S33 | C34 | 58.4° | 0.1° |
| C2 | N1 | N5 | HN5 | 178.4° | 179.9° |
| N5 | N1 | C2 | N3 | 19.4° | 0.0° |
| N5 | N1 | C2 | S33 | 171.6° | 179.9° |
| N1 | N5 | C4 | N3 | 22.2° | 0.1° |
| N1 | N5 | C4 | HN5 | 180.0° | 179.9° |
| N1 | N5 | C4 | O6 | 166.4° | 179.9° |
| C2 | N3 | C4 | C8 | 135.7° | 180.0° |
| C2 | N3 | C4 | N5 | 33.5° | 0.1° |
| C2 | N3 | C4 | O6 | 176.7° | 180.0° |
| C2 | N3 | C8 | C9 | 24.4° | 113.0° |
| C2 | N3 | C8 | C13 | 155.7° | 67.4° |
| N3 | C2 | S33 | C34 | 153.5° | 180.0° |
| S33 | C2 | N3 | C4 | 176.6° | 180.0° |
| S33 | C2 | N3 | C8 | 41.8° | 0.1° |
| C2 | S33 | C34 | C35 | 101.9° | 180.0° |
| C2 | S33 | C34 | H34 | 18.1° | 60.0° |
| C2 | S33 | C34 | H34A | 138.1° | 60.0° |
| N3 | C4 | N5 | O6 | 144.2° | 179.9° |
| C4 | N3 | C8 | C9 | 151.6° | 67.0° |
| C4 | N3 | C8 | C13 | 28.6° | 112.7° |
| N3 | C4 | N5 | HN5 | 157.8° | 180.0° |
| C8 | N3 | C4 | N5 | 169.3° | 180.0° |
| C8 | N3 | C4 | O6 | 47.6° | 0.1° |
| N3 | C8 | C9 | C13 | 179.9° | 179.7° |
| N3 | C8 | C9 | C10 | 179.3° | 179.9° |
| N3 | C8 | C13 | C12 | 179.7° | 179.8° |
| N3 | C8 | C9 | H9 | 0.6° | 0.1° |
| N3 | C8 | C13 | H13 | 0.3° | 0.0° |
| O6 | C4 | N5 | HN5 | 13.6° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.5° | 0.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.5° |
| C8 | C9 | C10 | H10 | 178.5° | 180.0° |
| C9 | C8 | C13 | H13 | 179.6° | 179.7° |
| C13 | C8 | C9 | C10 | 0.8° | 0.3° |
| C8 | C13 | C12 | C11 | 0.7° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C8 | C9 | H9 | 179.2° | 179.8° |
| C8 | C13 | C12 | H12 | 179.2° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.7° | 0.0° |
| C9 | C10 | C11 | O18 | 179.5° | 180.0° |
| C10 | C11 | C12 | O18 | 178.8° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.3° |
| C10 | C11 | O18 | C19 | 74.8° | 180.0° |
| C11 | C10 | C9 | H9 | 178.6° | 180.0° |
| C10 | C11 | C12 | H12 | 178.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | O18 | C19 | 106.4° | 0.0° |
| C12 | C11 | C10 | H10 | 178.3° | 180.0° |
| C11 | C12 | C13 | H13 | 179.3° | 179.7° |
| O18 | C11 | C12 | C13 | 179.9° | 179.7° |
| C11 | O18 | C19 | C20 | 119.0° | 180.0° |
| O18 | C11 | C10 | H10 | 0.5° | 0.0° |
| O18 | C11 | C12 | H12 | 0.1° | 0.0° |
| C11 | O18 | C19 | H19 | 121.0° | 60.0° |
| C11 | O18 | C19 | H19A | 1.0° | 60.0° |
| O18 | C19 | C20 | H19 | 120.0° | 120.0° |
| O18 | C19 | C20 | H19A | 120.0° | 120.0° |
| O18 | C19 | C20 | C23 | 105.4° | 90.0° |
| O18 | C19 | C20 | C27 | 74.0° | 90.2° |
| O18 | C19 | H19 | H19A | 119.9° | 120.0° |
| C19 | C20 | C23 | C27 | 179.4° | 179.8° |
| C19 | C20 | C23 | C24 | 179.5° | 180.0° |
| C19 | C20 | C27 | C26 | 179.5° | 179.8° |
| C20 | C19 | H19 | H19A | 119.9° | 120.0° |
| C19 | C20 | C23 | H23 | 0.5° | 0.0° |
| C19 | C20 | C27 | H27 | 0.5° | 0.1° |
| C20 | C23 | C24 | H23 | 180.0° | 180.0° |
| C20 | C23 | C24 | C25 | 0.1° | 0.1° |
| C23 | C20 | C27 | C26 | 0.1° | 0.4° |
| C23 | C20 | C19 | H19 | 134.6° | 30.0° |
| C23 | C20 | C19 | H19A | 14.6° | 150.0° |
| C20 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C20 | C27 | H27 | 179.9° | 179.7° |
| C27 | C20 | C23 | C24 | 0.1° | 0.2° |
| C20 | C27 | C26 | C25 | 0.2° | 0.4° |
| C20 | C27 | C26 | H27 | 180.0° | 179.9° |
| C27 | C20 | C19 | H19 | 46.0° | 149.8° |
| C27 | C20 | C19 | H19A | 166.0° | 29.7° |
| C27 | C20 | C23 | H23 | 179.9° | 179.8° |
| C20 | C27 | C26 | H26 | 179.8° | 179.8° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.4° | 0.1° |
| C23 | C24 | C25 | H25 | 179.6° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | C27 | 0.5° | 0.2° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C24 | C25 | C26 | H26 | 179.5° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 179.6° | 180.0° |
| C25 | C26 | C27 | H27 | 179.8° | 179.7° |
| C27 | C26 | C25 | H25 | 179.5° | 179.9° |
| S33 | C34 | C35 | H34 | 120.0° | 119.9° |
| S33 | C34 | C35 | H34A | 120.0° | 120.0° |
| S33 | C34 | C35 | O38 | 96.4° | 0.0° |
| S33 | C34 | C35 | C39 | 85.4° | 180.0° |
| S33 | C34 | H34 | H34A | 119.6° | 120.0° |
| C34 | C35 | O38 | C39 | 178.2° | 180.0° |
| C34 | C35 | C39 | C40 | 152.8° | 180.0° |
| C34 | C35 | C39 | C44 | 28.6° | 0.3° |
| C35 | C34 | H34 | H34A | 119.6° | 120.0° |
| O38 | C35 | C39 | C40 | 29.0° | 0.0° |
| O38 | C35 | C39 | C44 | 149.6° | 179.7° |
| O38 | C35 | C34 | H34 | 143.5° | 119.9° |
| O38 | C35 | C34 | H34A | 23.5° | 120.0° |
| C35 | C39 | C40 | C44 | 178.6° | 179.7° |
| C35 | C39 | C40 | C41 | 179.4° | 180.0° |
| C35 | C39 | C44 | C43 | 179.6° | 179.7° |
| C39 | C35 | C34 | H34 | 34.7° | 60.1° |
| C39 | C35 | C34 | H34A | 154.7° | 60.0° |
| C35 | C39 | C40 | H40 | 0.6° | 0.1° |
| C35 | C39 | C44 | H44 | 0.4° | 0.0° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | C42 | 0.4° | 0.0° |
| C40 | C39 | C44 | C43 | 1.0° | 0.6° |
| C39 | C40 | C41 | H41 | 179.6° | 180.0° |
| C40 | C39 | C44 | H44 | 179.1° | 179.8° |
| C44 | C39 | C40 | C41 | 0.8° | 0.3° |
| C39 | C44 | C43 | C42 | 0.8° | 0.6° |
| C39 | C44 | C43 | H44 | 180.0° | 179.7° |
| C44 | C39 | C40 | H40 | 179.2° | 179.8° |
| C39 | C44 | C43 | H43 | 179.2° | 179.7° |
| C40 | C41 | C42 | H41 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.2° | 0.0° |
| C40 | C41 | C42 | CL49 | 179.9° | 180.0° |
| C41 | C42 | C43 | CL49 | 179.7° | 180.0° |
| C41 | C42 | C43 | C44 | 0.3° | 0.4° |
| C42 | C41 | C40 | H40 | 179.6° | 179.9° |
| C41 | C42 | C43 | H43 | 179.6° | 180.0° |
| C42 | C43 | C44 | H43 | 180.0° | 179.7° |
| C43 | C42 | C41 | H41 | 179.8° | 180.0° |
| C42 | C43 | C44 | H44 | 179.3° | 179.7° |
| CL49 | C42 | C43 | C44 | 179.9° | 179.7° |
| CL49 | C42 | C41 | H41 | 0.1° | 0.0° |
| CL49 | C42 | C43 | H43 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 1.4° | 0.0° |
| H12 | C12 | C13 | H13 | 0.7° | 0.1° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H24 | C24 | C25 | H25 | 0.4° | 0.2° |
| H25 | C25 | C26 | H26 | 0.4° | 0.1° |
| H26 | C26 | C27 | H27 | 0.2° | 0.1° |
| H40 | C40 | C41 | H41 | 0.4° | 0.1° |
| H43 | C43 | C44 | H44 | 0.8° | 0.0° |
