A1PR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | C8 | sing | 1.55Å | 1.54Å | |
| C10 | N2 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| N2 | C7 | sing | 1.34Å | 1.33Å | |
| N2 | N1 | sing | 1.40Å | 1.40Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C5 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.45Å | |
| C3 | N5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.34Å | |
| C18 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C1 | sing | 1.45Å | 1.42Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H12 | 120.0° | 120.0° |
| C13 | C14 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H14 | 120.1° | 120.0° |
| C15 | C14 | H13 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C12 | C13 | H12 | 119.9° | 120.0° |
| C13 | C12 | H11 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.5° | 120.0° |
| C15 | C16 | H15 | 119.8° | 120.0° |
| C16 | C15 | H14 | 120.1° | 120.1° |
| C12 | C11 | C16 | 119.4° | 120.0° |
| C12 | C11 | C10 | 121.6° | 120.0° |
| C11 | C12 | H11 | 119.9° | 120.0° |
| C16 | C11 | C10 | 119.0° | 120.0° |
| C11 | C16 | H15 | 119.7° | 120.0° |
| C11 | C10 | C9 | 111.1° | 110.2° |
| C11 | C10 | N2 | 110.8° | 110.2° |
| C11 | C10 | H10 | 110.1° | 110.2° |
| C10 | C9 | C8 | 105.5° | 101.8° |
| C9 | C10 | N2 | 103.8° | 105.5° |
| C9 | C10 | H10 | 109.9° | 110.4° |
| C10 | C9 | H9 | 110.5° | 111.0° |
| C10 | C9 | H8 | 110.5° | 110.9° |
| C9 | C8 | C7 | 103.6° | 104.2° |
| C9 | C8 | H6 | 110.9° | 110.5° |
| C9 | C8 | H7 | 110.9° | 110.6° |
| C8 | C9 | H9 | 110.4° | 111.0° |
| C8 | C9 | H8 | 110.5° | 111.0° |
| C10 | N2 | C7 | 114.4° | 111.3° |
| C10 | N2 | N1 | 120.3° | 124.3° |
| N2 | C10 | H10 | 111.0° | 110.2° |
| C8 | C7 | N2 | 109.6° | 110.1° |
| C8 | C7 | O3 | 123.7° | 124.9° |
| C7 | C8 | H6 | 110.9° | 110.5° |
| C7 | C8 | H7 | 110.9° | 110.5° |
| C7 | N2 | N1 | 125.2° | 124.4° |
| N2 | C7 | O3 | 126.7° | 124.9° |
| N2 | N1 | C6 | 124.5° | 120.0° |
| N2 | N1 | H5 | 105.6° | 120.0° |
| N1 | C6 | C5 | 120.1° | 120.8° |
| N1 | C6 | N3 | 120.8° | 120.9° |
| C6 | N1 | H5 | 105.6° | 120.0° |
| C5 | C6 | N3 | 119.1° | 118.3° |
| C6 | C5 | C4 | 136.0° | 134.4° |
| C6 | C5 | C18 | 115.7° | 118.3° |
| C6 | N3 | C17 | 119.0° | 121.2° |
| C5 | C4 | C3 | 106.6° | 107.6° |
| C4 | C5 | C18 | 108.3° | 107.2° |
| C5 | C4 | H4 | 126.7° | 126.3° |
| C4 | C3 | C2 | 129.3° | 125.5° |
| C4 | C3 | N5 | 108.8° | 108.9° |
| C3 | C4 | H4 | 126.7° | 126.2° |
| O2 | C2 | C3 | 122.4° | 120.0° |
| O2 | C2 | O1 | 125.5° | 120.0° |
| C5 | C18 | N5 | 106.1° | 107.4° |
| C5 | C18 | N4 | 125.9° | 118.7° |
| N3 | C17 | N4 | 128.5° | 122.7° |
| N3 | C17 | H16 | 115.7° | 118.6° |
| C2 | C3 | N5 | 121.9° | 125.5° |
| C3 | C2 | O1 | 112.0° | 120.0° |
| C3 | N5 | C18 | 110.1° | 108.9° |
| C3 | N5 | H17 | 125.0° | 125.6° |
| C2 | O1 | C1 | 117.8° | 117.0° |
| N5 | C18 | N4 | 128.0° | 133.9° |
| C18 | N5 | H17 | 124.9° | 125.6° |
| C18 | N4 | C17 | 111.9° | 120.7° |
| N4 | C17 | H16 | 115.8° | 118.6° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 110.5° |
| H9 | C9 | H8 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C13 | C14 | C15 | H14 | 179.7° | 179.7° |
| C14 | C13 | C12 | H11 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.7° |
| C14 | C15 | C16 | C11 | 0.3° | 0.3° |
| C15 | C14 | C13 | H12 | 179.8° | 179.7° |
| C14 | C15 | C16 | H15 | 179.7° | 179.8° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.1° | 0.5° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 179.8° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.5° |
| C15 | C16 | C11 | H15 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 180.0° | 180.0° |
| C16 | C15 | C14 | H13 | 179.7° | 180.0° |
| C12 | C11 | C16 | C10 | 179.9° | 179.5° |
| C12 | C11 | C10 | C9 | 97.2° | 69.8° |
| C12 | C11 | C10 | N2 | 148.0° | 46.2° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C12 | C11 | C16 | H15 | 179.8° | 179.5° |
| C12 | C11 | C10 | H10 | 24.8° | 168.1° |
| C16 | C11 | C10 | C9 | 82.7° | 109.7° |
| C16 | C11 | C10 | N2 | 32.1° | 134.3° |
| C11 | C16 | C15 | H14 | 179.7° | 180.0° |
| C16 | C11 | C12 | H11 | 179.9° | 179.4° |
| C16 | C11 | C10 | H10 | 155.4° | 12.4° |
| C11 | C10 | C9 | N2 | 119.1° | 119.0° |
| C11 | C10 | C9 | H10 | 122.1° | 122.0° |
| C11 | C10 | C9 | C8 | 102.1° | 144.4° |
| C11 | C10 | N2 | H10 | 122.7° | 121.9° |
| C11 | C10 | N2 | C7 | 107.1° | 136.0° |
| C11 | C10 | N2 | N1 | 70.1° | 44.0° |
| C10 | C11 | C16 | H15 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 0.1° | 0.1° |
| C11 | C10 | C9 | H9 | 17.2° | 26.2° |
| C11 | C10 | C9 | H8 | 138.5° | 97.5° |
| C10 | C9 | C8 | H9 | 119.4° | 118.2° |
| C10 | C9 | C8 | H8 | 119.4° | 118.1° |
| C9 | C10 | N2 | H10 | 118.0° | 119.1° |
| C10 | C9 | C8 | C7 | 15.9° | 24.9° |
| C9 | C10 | N2 | C7 | 12.2° | 17.0° |
| C9 | C10 | N2 | N1 | 170.6° | 163.0° |
| C10 | C9 | C8 | H6 | 103.1° | 93.8° |
| C10 | C9 | C8 | H7 | 135.0° | 143.6° |
| C10 | C9 | H9 | H8 | 121.8° | 123.8° |
| C8 | C9 | C10 | N2 | 17.0° | 25.5° |
| C9 | C8 | C7 | H6 | 119.0° | 118.7° |
| C9 | C8 | C7 | H7 | 119.1° | 118.8° |
| C9 | C8 | C7 | N2 | 9.2° | 16.3° |
| C9 | C8 | C7 | O3 | 170.2° | 163.7° |
| C8 | C9 | C10 | H10 | 135.8° | 93.6° |
| C9 | C8 | H6 | H7 | 122.7° | 122.7° |
| C8 | C9 | H9 | H8 | 121.8° | 123.8° |
| C10 | N2 | C7 | C8 | 1.9° | 0.4° |
| C10 | N2 | C7 | N1 | 177.0° | 180.0° |
| C10 | N2 | C7 | O3 | 178.7° | 179.6° |
| C10 | N2 | N1 | C6 | 129.4° | 75.8° |
| N2 | C10 | C9 | H9 | 136.4° | 92.7° |
| N2 | C10 | C9 | H8 | 102.4° | 143.6° |
| C10 | N2 | N1 | H5 | 7.4° | 104.3° |
| C8 | C7 | N2 | O3 | 179.4° | 180.0° |
| C8 | C7 | N2 | N1 | 179.0° | 179.6° |
| C7 | C8 | H6 | H7 | 122.8° | 122.6° |
| C7 | C8 | C9 | H9 | 135.3° | 93.3° |
| C7 | C8 | C9 | H8 | 103.4° | 142.9° |
| C7 | N2 | N1 | C6 | 53.7° | 104.2° |
| C7 | N2 | C10 | H10 | 130.2° | 102.1° |
| N2 | C7 | C8 | H6 | 109.8° | 102.4° |
| N2 | C7 | C8 | H7 | 128.3° | 135.1° |
| C7 | N2 | N1 | H5 | 175.7° | 75.7° |
| N1 | N2 | C7 | O3 | 1.6° | 0.4° |
| N2 | N1 | C6 | H5 | 122.0° | 179.9° |
| N2 | N1 | C6 | C5 | 164.6° | 175.2° |
| N2 | N1 | C6 | N3 | 15.9° | 4.9° |
| N1 | N2 | C10 | H10 | 52.6° | 77.9° |
| O3 | C7 | C8 | H6 | 70.8° | 77.6° |
| O3 | C7 | C8 | H7 | 51.1° | 45.0° |
| N1 | C6 | C5 | N3 | 179.5° | 179.9° |
| N1 | C6 | C5 | C4 | 1.0° | 0.1° |
| N1 | C6 | C5 | C18 | 179.7° | 180.0° |
| N1 | C6 | N3 | C17 | 179.7° | 180.0° |
| C6 | C5 | C4 | C18 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 179.2° | 179.7° |
| C5 | C6 | N3 | C17 | 0.8° | 0.0° |
| C6 | C5 | C18 | N5 | 179.3° | 180.0° |
| C6 | C5 | C18 | N4 | 0.3° | 0.3° |
| C6 | C5 | C4 | H4 | 0.8° | 0.1° |
| C5 | C6 | N1 | H5 | 73.4° | 4.7° |
| N3 | C6 | C5 | C4 | 179.5° | 180.0° |
| N3 | C6 | C5 | C18 | 0.8° | 0.0° |
| C6 | N3 | C17 | N4 | 0.3° | 0.3° |
| C6 | N3 | C17 | H16 | 179.7° | 179.8° |
| N3 | C6 | N1 | H5 | 106.1° | 175.2° |
| C5 | C4 | C3 | H4 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 178.5° | 180.0° |
| C5 | C4 | C3 | N5 | 0.4° | 0.5° |
| C4 | C5 | C18 | N5 | 0.2° | 0.0° |
| C4 | C5 | C18 | N4 | 179.4° | 179.8° |
| C4 | C3 | C2 | O2 | 10.2° | 0.6° |
| C3 | C4 | C5 | C18 | 0.4° | 0.3° |
| C4 | C3 | C2 | N5 | 178.0° | 179.4° |
| C4 | C3 | C2 | O1 | 166.3° | 179.4° |
| C4 | C3 | N5 | C18 | 0.2° | 0.5° |
| C4 | C3 | N5 | H17 | 179.8° | 179.4° |
| O2 | C2 | C3 | O1 | 176.5° | 179.9° |
| O2 | C2 | C3 | N5 | 171.8° | 180.0° |
| O2 | C2 | O1 | C1 | 8.3° | 0.0° |
| C5 | C18 | N5 | C3 | 0.0° | 0.3° |
| C5 | C18 | N5 | N4 | 179.6° | 179.7° |
| C5 | C18 | N4 | C17 | 0.2° | 0.5° |
| C18 | C5 | C4 | H4 | 179.6° | 179.9° |
| C5 | C18 | N5 | H17 | 180.0° | 179.6° |
| N3 | C17 | N4 | C18 | 0.2° | 0.5° |
| N3 | C17 | N4 | H16 | 180.0° | 179.5° |
| C2 | C3 | N5 | C18 | 178.6° | 180.0° |
| C3 | C2 | O1 | C1 | 168.0° | 180.0° |
| C2 | C3 | C4 | H4 | 1.5° | 0.4° |
| C2 | C3 | N5 | H17 | 1.4° | 0.1° |
| N5 | C3 | C2 | O1 | 11.7° | 0.0° |
| C3 | N5 | C18 | H17 | 180.0° | 179.9° |
| C3 | N5 | C18 | N4 | 179.6° | 180.0° |
| N5 | C3 | C4 | H4 | 179.6° | 179.9° |
| C2 | O1 | C1 | H2 | 180.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| N5 | C18 | N4 | C17 | 179.7° | 179.8° |
| C18 | N4 | C17 | H16 | 179.8° | 180.0° |
| N4 | C18 | N5 | H17 | 0.4° | 0.1° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| H12 | C13 | C12 | H11 | 0.1° | 0.1° |
| H12 | C13 | C14 | H13 | 0.2° | 0.2° |
| H15 | C16 | C15 | H14 | 0.3° | 0.0° |
| H14 | C15 | C14 | H13 | 0.3° | 0.2° |
| H2 | C1 | H3 | H1 | 120.0° | 119.9° |
| H10 | C10 | C9 | H9 | 104.8° | 148.2° |
| H10 | C10 | C9 | H8 | 16.4° | 24.5° |
| H6 | C8 | C9 | H9 | 16.3° | 148.0° |
| H6 | C8 | C9 | H8 | 137.5° | 24.3° |
| H7 | C8 | C9 | H9 | 105.6° | 25.4° |
| H7 | C8 | C9 | H8 | 15.6° | 98.3° |
