PXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C0 | sing | 1.47Å | 1.42Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | |
| C1 | C11 | sing | 1.47Å | 1.41Å | |
| C0 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | N2 | sing | 1.38Å | 1.33Å | |
| C2 | C3 | sing | 1.47Å | 1.42Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| C3 | O3 | doub | 1.22Å | 1.24Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C12 | doub | 1.37Å | 1.41Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| O5 | C12 | sing | 1.35Å | 1.36Å | |
| O5 | C13 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C16 | sing | 1.51Å | 1.53Å | |
| C7 | N8 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N8 | C9 | sing | 1.32Å | 1.32Å | Aromatic |
| C9 | C0' | sing | 1.48Å | 1.40Å | |
| C9 | C14 | doub | 1.42Å | 1.40Å | Aromatic |
| C0' | O1' | doub | 1.22Å | 1.22Å | |
| N10 | C11 | doub | 1.32Å | 1.31Å | |
| N10 | C14 | sing | 1.34Å | 1.32Å | |
| C11 | C12 | sing | 1.47Å | 1.44Å | |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C0' | OXT' | sing | 1.35Å | 26.81Å | |
| C0 | OXT | sing | 1.35Å | 24.74Å | |
| OXT' | HXT' | sing | 0.97Å | 0.00Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C0 | C1 | C2 | 119.4° | 120.6° |
| C0 | C1 | C11 | 122.4° | 120.5° |
| C1 | C0 | O1 | 118.4° | 120.0° |
| C1 | C0 | OXT | 159.7° | 120.0° |
| C2 | C1 | C11 | 118.3° | 118.9° |
| C1 | C2 | N2 | 120.1° | 120.0° |
| C1 | C2 | C3 | 121.5° | 119.9° |
| C1 | C11 | N10 | 120.4° | 120.8° |
| C1 | C11 | C12 | 120.7° | 119.4° |
| O1 | C0 | OXT | 57.9° | 119.9° |
| N2 | C2 | C3 | 118.4° | 120.1° |
| C2 | N2 | HN21 | 109.5° | 120.0° |
| C2 | N2 | HN22 | 109.5° | 120.0° |
| C2 | C3 | O3 | 119.7° | 119.6° |
| C2 | C3 | C4 | 120.3° | 120.9° |
| HN21 | N2 | HN22 | 109.4° | 120.0° |
| O3 | C3 | C4 | 120.0° | 119.6° |
| C3 | C4 | C12 | 119.2° | 120.9° |
| C3 | C4 | C15 | 120.1° | 119.5° |
| C12 | C4 | C15 | 120.7° | 119.6° |
| C4 | C12 | O5 | 120.4° | 120.7° |
| C4 | C12 | C11 | 120.1° | 120.1° |
| C4 | C15 | H151 | 109.5° | 109.5° |
| C4 | C15 | H152 | 109.5° | 109.4° |
| C4 | C15 | H153 | 109.5° | 109.4° |
| C12 | O5 | C13 | 120.4° | 119.1° |
| O5 | C12 | C11 | 119.5° | 119.2° |
| O5 | C13 | C6 | 123.4° | 120.8° |
| O5 | C13 | C14 | 117.9° | 120.8° |
| C7 | C6 | C13 | 117.5° | 119.1° |
| C7 | C6 | C16 | 118.6° | 120.4° |
| C6 | C7 | N8 | 120.8° | 121.7° |
| C6 | C7 | H7 | 119.6° | 119.2° |
| C13 | C6 | C16 | 124.0° | 120.4° |
| C6 | C13 | C14 | 118.7° | 118.4° |
| C6 | C16 | H161 | 109.5° | 109.4° |
| C6 | C16 | H162 | 109.4° | 109.5° |
| C6 | C16 | H163 | 109.5° | 109.5° |
| N8 | C7 | H7 | 119.6° | 119.2° |
| C7 | N8 | C9 | 124.3° | 122.3° |
| N8 | C9 | C0' | 121.7° | 120.0° |
| N8 | C9 | C14 | 119.9° | 120.0° |
| C0' | C9 | C14 | 118.4° | 120.0° |
| C9 | C0' | O1' | 118.5° | 120.0° |
| C9 | C0' | OXT' | 151.6° | 120.0° |
| C9 | C14 | N10 | 120.2° | 120.6° |
| C9 | C14 | C13 | 118.8° | 118.5° |
| O1' | C0' | OXT' | 69.5° | 120.0° |
| C11 | N10 | C14 | 122.3° | 120.2° |
| N10 | C11 | C12 | 118.9° | 119.9° |
| N10 | C14 | C13 | 121.0° | 120.8° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.6° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| C0' | OXT' | HXT' | 90.0° | 117.0° |
| C0 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C0 | C1 | C2 | C11 | 179.1° | 179.7° |
| C1 | C0 | O1 | OXT | 156.8° | 180.0° |
| C0 | C1 | C2 | N2 | 0.6° | 0.0° |
| C0 | C1 | C2 | C3 | 179.2° | 180.0° |
| C0 | C1 | C11 | N10 | 0.1° | 0.0° |
| C0 | C1 | C11 | C12 | 179.6° | 179.8° |
| C1 | C0 | OXT | HXT | 90.0° | 180.0° |
| C2 | C1 | C0 | O1 | 89.1° | 5.9° |
| C1 | C2 | N2 | C3 | 179.8° | 180.0° |
| C1 | C2 | N2 | HN21 | 180.0° | 5.5° |
| C1 | C2 | N2 | HN22 | 60.0° | 174.5° |
| C1 | C2 | C3 | O3 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C11 | N10 | 178.9° | 179.8° |
| C2 | C1 | C11 | C12 | 0.5° | 0.4° |
| C2 | C1 | C0 | OXT | 15.3° | 174.0° |
| C11 | C1 | C0 | O1 | 90.0° | 173.8° |
| C11 | C1 | C2 | N2 | 179.7° | 179.7° |
| C11 | C1 | C2 | C3 | 0.1° | 0.2° |
| C1 | C11 | C12 | C4 | 0.5° | 0.4° |
| C1 | C11 | C12 | O5 | 179.7° | 179.8° |
| C1 | C11 | N10 | C12 | 179.4° | 179.8° |
| C1 | C11 | N10 | C14 | 179.2° | 180.0° |
| C11 | C1 | C0 | OXT | 163.8° | 6.3° |
| O1 | C0 | OXT | HXT | 90.0° | 0.0° |
| C2 | N2 | HN21 | HN22 | 120.0° | 180.0° |
| N2 | C2 | C3 | O3 | 0.4° | 0.0° |
| N2 | C2 | C3 | C4 | 180.0° | 180.0° |
| C3 | C2 | N2 | HN21 | 0.2° | 174.4° |
| C3 | C2 | N2 | HN22 | 120.2° | 5.6° |
| C2 | C3 | O3 | C4 | 179.6° | 180.0° |
| C2 | C3 | C4 | C12 | 0.2° | 0.0° |
| C2 | C3 | C4 | C15 | 179.3° | 180.0° |
| O3 | C3 | C4 | C12 | 179.4° | 180.0° |
| O3 | C3 | C4 | C15 | 0.3° | 0.0° |
| C3 | C4 | C12 | C15 | 179.1° | 180.0° |
| C3 | C4 | C12 | O5 | 179.3° | 180.0° |
| C3 | C4 | C12 | C11 | 0.2° | 0.2° |
| C3 | C4 | C15 | H151 | 180.0° | 0.0° |
| C3 | C4 | C15 | H152 | 60.0° | 120.0° |
| C3 | C4 | C15 | H153 | 60.0° | 120.1° |
| C4 | C12 | O5 | C11 | 179.1° | 179.8° |
| C4 | C12 | O5 | C13 | 178.6° | 179.9° |
| C4 | C12 | C11 | N10 | 178.9° | 179.7° |
| C12 | C4 | C15 | H151 | 0.9° | 180.0° |
| C12 | C4 | C15 | H152 | 120.9° | 60.0° |
| C12 | C4 | C15 | H153 | 119.1° | 59.9° |
| C15 | C4 | C12 | O5 | 0.2° | 0.0° |
| C15 | C4 | C12 | C11 | 179.0° | 179.8° |
| C4 | C15 | H151 | H152 | 120.0° | 120.0° |
| C4 | C15 | H151 | H153 | 120.0° | 120.0° |
| C4 | C15 | H152 | H153 | 120.0° | 119.9° |
| C12 | O5 | C13 | C6 | 179.1° | 180.0° |
| O5 | C12 | C11 | N10 | 0.2° | 0.0° |
| C12 | O5 | C13 | C14 | 0.5° | 0.6° |
| O5 | C13 | C6 | C7 | 179.6° | 180.0° |
| O5 | C13 | C6 | C14 | 179.6° | 179.4° |
| O5 | C13 | C6 | C16 | 0.1° | 0.0° |
| O5 | C13 | C14 | C9 | 179.3° | 179.8° |
| O5 | C13 | C14 | N10 | 0.0° | 0.8° |
| C13 | O5 | C12 | C11 | 0.6° | 0.2° |
| C7 | C6 | C13 | C16 | 179.7° | 180.0° |
| C6 | C7 | N8 | H7 | 180.0° | 179.9° |
| C6 | C7 | N8 | C9 | 0.0° | 0.9° |
| C7 | C6 | C13 | C14 | 0.0° | 0.6° |
| C7 | C6 | C16 | H161 | 90.1° | 90.0° |
| C7 | C6 | C16 | H162 | 149.8° | 150.0° |
| C7 | C6 | C16 | H163 | 29.9° | 30.0° |
| C13 | C6 | C7 | N8 | 0.2° | 0.0° |
| C13 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C13 | C14 | C9 | 0.3° | 0.4° |
| C6 | C13 | C14 | N10 | 179.6° | 179.8° |
| C13 | C6 | C16 | H161 | 90.2° | 90.0° |
| C13 | C6 | C16 | H162 | 29.8° | 30.0° |
| C13 | C6 | C16 | H163 | 149.8° | 150.0° |
| C16 | C6 | C7 | N8 | 179.5° | 180.0° |
| C16 | C6 | C7 | H7 | 0.5° | 0.0° |
| C16 | C6 | C13 | C14 | 179.6° | 179.4° |
| C6 | C16 | H161 | H162 | 120.0° | 120.0° |
| C6 | C16 | H161 | H163 | 120.0° | 120.0° |
| C6 | C16 | H162 | H163 | 120.0° | 120.0° |
| C7 | N8 | C9 | C0' | 179.5° | 180.0° |
| C7 | N8 | C9 | C14 | 0.3° | 1.1° |
| H7 | C7 | N8 | C9 | 180.0° | 179.1° |
| N8 | C9 | C0' | C14 | 179.9° | 178.8° |
| N8 | C9 | C0' | O1' | 91.8° | 179.9° |
| N8 | C9 | C14 | N10 | 179.8° | 179.0° |
| N8 | C9 | C14 | C13 | 0.5° | 0.5° |
| N8 | C9 | C0' | OXT' | 168.7° | 0.0° |
| C9 | C0' | O1' | OXT' | 149.9° | 179.9° |
| C0' | C9 | C14 | N10 | 0.1° | 0.1° |
| C0' | C9 | C14 | C13 | 179.4° | 179.3° |
| C9 | C0' | OXT' | HXT' | 90.0° | 180.0° |
| C14 | C9 | C0' | O1' | 88.3° | 1.2° |
| C9 | C14 | N10 | C11 | 178.9° | 180.0° |
| C9 | C14 | N10 | C13 | 179.2° | 179.4° |
| C14 | C9 | C0' | OXT' | 11.2° | 178.8° |
| O1' | C0' | OXT' | HXT' | 90.0° | 0.1° |
| C11 | N10 | C14 | C13 | 0.4° | 0.6° |
| C14 | N10 | C11 | C12 | 0.3° | 0.2° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
