P6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O6 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| O6 | N5 | sing | 1.21Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.53Å | |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C13 | sing | 1.48Å | 1.52Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O17 | sing | 1.35Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| O17 | C16 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.78Å | |
| C16 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O6 | 125.3° | 126.6° |
| C1 | C2 | C3 | 125.8° | 126.7° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | O6 | N5 | 107.3° | 113.3° |
| O6 | C2 | C3 | 108.9° | 106.7° |
| O6 | N5 | C4 | 108.5° | 111.8° |
| C2 | C3 | C4 | 107.1° | 103.0° |
| C2 | C3 | C7 | 123.9° | 128.5° |
| N5 | C4 | C3 | 108.0° | 105.2° |
| N5 | C4 | C13 | 122.7° | 127.4° |
| C4 | C3 | C7 | 129.0° | 128.5° |
| C3 | C4 | C13 | 129.2° | 127.5° |
| C3 | C7 | C12 | 119.9° | 120.1° |
| C3 | C7 | C8 | 121.3° | 120.2° |
| C7 | C12 | C11 | 120.3° | 119.9° |
| C12 | C7 | C8 | 118.7° | 119.7° |
| C7 | C12 | H121 | 119.8° | 120.1° |
| C12 | C11 | C10 | 120.8° | 120.1° |
| C12 | C11 | H111 | 119.6° | 120.0° |
| C11 | C12 | H121 | 119.8° | 120.1° |
| C4 | C13 | O17 | 123.2° | 125.9° |
| C4 | C13 | C14 | 128.6° | 126.0° |
| C7 | C8 | C9 | 120.7° | 119.9° |
| C7 | C8 | H81 | 119.6° | 120.0° |
| C11 | C10 | C9 | 119.4° | 120.3° |
| C11 | C10 | H101 | 120.3° | 119.8° |
| C10 | C11 | H111 | 119.6° | 119.9° |
| O17 | C13 | C14 | 108.2° | 108.1° |
| C13 | O17 | C16 | 108.3° | 109.4° |
| C13 | C14 | C15 | 107.5° | 106.8° |
| C13 | C14 | H141 | 126.3° | 126.6° |
| O17 | C16 | CL | 124.5° | 125.7° |
| O17 | C16 | C15 | 107.9° | 108.7° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C9 | C8 | H81 | 119.7° | 120.1° |
| C8 | C9 | H91 | 119.9° | 119.9° |
| C9 | C10 | H101 | 120.3° | 119.9° |
| C10 | C9 | H91 | 120.0° | 120.0° |
| C14 | C15 | C16 | 108.2° | 107.0° |
| C15 | C14 | H141 | 126.2° | 126.6° |
| C14 | C15 | H151 | 125.9° | 126.5° |
| CL | C16 | C15 | 127.6° | 125.6° |
| C16 | C15 | H151 | 125.9° | 126.5° |
| H13 | C1 | H12 | 109.5° | 109.4° |
| H13 | C1 | H11 | 109.4° | 109.4° |
| H12 | C1 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O6 | C3 | 178.8° | 179.7° |
| C1 | C2 | O6 | N5 | 179.4° | 179.8° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | C7 | 1.1° | 0.1° |
| C2 | C1 | H13 | H12 | 120.0° | 120.1° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C2 | O6 | N5 | C4 | 0.0° | 0.5° |
| O6 | C2 | C3 | C4 | 1.0° | 0.3° |
| O6 | C2 | C3 | C7 | 179.9° | 179.8° |
| O6 | C2 | C1 | H13 | 0.0° | 90.3° |
| O6 | C2 | C1 | H12 | 120.0° | 29.7° |
| O6 | C2 | C1 | H11 | 120.0° | 149.7° |
| N5 | O6 | C2 | C3 | 0.6° | 0.5° |
| O6 | N5 | C4 | C3 | 0.7° | 0.3° |
| O6 | N5 | C4 | C13 | 179.2° | 179.7° |
| C2 | C3 | C4 | N5 | 1.0° | 0.0° |
| C2 | C3 | C4 | C7 | 179.0° | 179.9° |
| C2 | C3 | C7 | C12 | 47.4° | 65.0° |
| C2 | C3 | C4 | C13 | 179.5° | 180.0° |
| C2 | C3 | C7 | C8 | 131.3° | 114.9° |
| C3 | C2 | C1 | H13 | 178.6° | 90.0° |
| C3 | C2 | C1 | H12 | 61.4° | 150.0° |
| C3 | C2 | C1 | H11 | 58.6° | 30.0° |
| N5 | C4 | C3 | C13 | 178.4° | 180.0° |
| N5 | C4 | C3 | C7 | 180.0° | 179.9° |
| N5 | C4 | C13 | O17 | 57.0° | 145.0° |
| N5 | C4 | C13 | C14 | 121.7° | 35.3° |
| C4 | C3 | C7 | C12 | 133.8° | 115.1° |
| C4 | C3 | C7 | C8 | 47.5° | 65.0° |
| C3 | C4 | C13 | O17 | 121.3° | 35.0° |
| C3 | C4 | C13 | C14 | 60.1° | 144.6° |
| C3 | C7 | C12 | C8 | 178.7° | 179.9° |
| C3 | C7 | C12 | C11 | 179.3° | 180.0° |
| C7 | C3 | C4 | C13 | 1.5° | 0.1° |
| C3 | C7 | C8 | C9 | 179.4° | 180.0° |
| C3 | C7 | C12 | H121 | 0.7° | 0.0° |
| C3 | C7 | C8 | H81 | 0.6° | 0.1° |
| C7 | C12 | C11 | H121 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C7 | C8 | H81 | 179.3° | 180.0° |
| C11 | C12 | C7 | C8 | 0.5° | 0.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H101 | 179.9° | 179.7° |
| C4 | C13 | O17 | C14 | 178.9° | 179.7° |
| C4 | C13 | O17 | C16 | 179.5° | 179.8° |
| C4 | C13 | C14 | C15 | 179.4° | 179.7° |
| C4 | C13 | C14 | H141 | 0.6° | 0.3° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C8 | C7 | C12 | H121 | 179.5° | 180.0° |
| C7 | C8 | C9 | H91 | 179.5° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H101 | 180.0° | 179.7° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C10 | C9 | H91 | 179.9° | 179.7° |
| O17 | C13 | C14 | C15 | 0.7° | 0.1° |
| C13 | O17 | C16 | CL | 179.7° | 180.0° |
| C13 | O17 | C16 | C15 | 0.4° | 0.0° |
| O17 | C13 | C14 | H141 | 179.3° | 180.0° |
| C14 | C13 | O17 | C16 | 0.6° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| O17 | C16 | C15 | C14 | 0.0° | 0.0° |
| O17 | C16 | CL | C15 | 179.9° | 180.0° |
| O17 | C16 | C15 | H151 | 180.0° | 179.9° |
| C8 | C9 | C10 | H91 | 180.0° | 179.6° |
| C8 | C9 | C10 | H101 | 179.9° | 179.7° |
| C9 | C10 | C11 | H111 | 179.9° | 180.0° |
| C10 | C9 | C8 | H81 | 179.5° | 180.0° |
| C14 | C15 | C16 | CL | 179.9° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| CL | C16 | C15 | H151 | 0.1° | 0.0° |
| C16 | C15 | C14 | H141 | 179.6° | 179.9° |
| H13 | C1 | H12 | H11 | 120.0° | 119.9° |
| H101 | C10 | C11 | H111 | 0.0° | 0.3° |
| H101 | C10 | C9 | H91 | 0.1° | 0.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.0° |
| H141 | C14 | C15 | H151 | 0.4° | 0.1° |
| H81 | C8 | C9 | H91 | 0.5° | 0.4° |
