A1PR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C15 | sing | 1.74Å | 1.73Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C3 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| O2 | C4 | doub | 1.22Å | 1.23Å | |
| C1 | O5 | doub | 1.21Å | 1.25Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| O3 | C10 | sing | 1.36Å | 1.36Å | |
| O3 | C11 | sing | 1.44Å | 1.40Å | |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | O4 | sing | 1.44Å | 1.40Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | O4 | sing | 1.37Å | 1.35Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C15 | C16 | 120.5° | 120.0° |
| CL1 | C15 | C14 | 120.0° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C16 | C17 | C12 | 120.7° | 120.0° |
| C16 | C17 | H13 | 119.7° | 120.0° |
| C17 | C16 | H12 | 120.1° | 120.0° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C15 | C16 | H12 | 120.0° | 120.0° |
| C17 | C12 | C3 | 119.0° | 120.0° |
| C17 | C12 | C13 | 119.3° | 120.0° |
| C12 | C17 | H13 | 119.6° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | H11 | 119.7° | 120.1° |
| C3 | C12 | C13 | 121.7° | 120.0° |
| C12 | C3 | C2 | 113.0° | 109.5° |
| C12 | C3 | N1 | 117.8° | 109.5° |
| C12 | C3 | H3 | 106.0° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H10 | 120.0° | 120.0° |
| C14 | C13 | H10 | 120.0° | 120.0° |
| C13 | C14 | H11 | 119.7° | 119.9° |
| C3 | C2 | C1 | 115.2° | 109.5° |
| C2 | C3 | N1 | 106.6° | 109.5° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C3 | C2 | H1 | 108.1° | 109.4° |
| C2 | C3 | H3 | 105.8° | 109.4° |
| C2 | C1 | O5 | 116.3° | 120.0° |
| C2 | C1 | O1 | 118.6° | 120.0° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| C1 | C2 | H1 | 108.0° | 109.4° |
| C3 | N1 | C4 | 125.0° | 120.0° |
| N1 | C3 | H3 | 106.8° | 109.5° |
| C3 | N1 | H4 | 117.5° | 119.9° |
| O2 | C4 | N1 | 123.3° | 120.0° |
| O2 | C4 | C5 | 119.6° | 120.0° |
| O5 | C1 | O1 | 125.1° | 120.0° |
| C1 | O1 | H14 | 109.5° | 117.0° |
| N1 | C4 | C5 | 117.0° | 120.0° |
| C4 | N1 | H4 | 117.5° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C4 | C5 | C10 | 121.5° | 120.2° |
| C6 | C5 | C10 | 117.2° | 119.7° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | H5 | 119.4° | 120.0° |
| C5 | C10 | O3 | 129.5° | 131.6° |
| C5 | C10 | C9 | 121.0° | 119.7° |
| C6 | C7 | C8 | 120.2° | 120.3° |
| C7 | C6 | H5 | 119.3° | 120.0° |
| C6 | C7 | H6 | 119.9° | 119.9° |
| C10 | O3 | C11 | 106.0° | 105.5° |
| O3 | C10 | C9 | 109.4° | 108.7° |
| O3 | C11 | O4 | 108.6° | 103.7° |
| O3 | C11 | H9 | 109.7° | 110.6° |
| O3 | C11 | H8 | 109.7° | 110.7° |
| C10 | C9 | C8 | 122.6° | 119.9° |
| C10 | C9 | O4 | 109.4° | 108.6° |
| C7 | C8 | C9 | 117.7° | 120.4° |
| C8 | C7 | H6 | 119.9° | 119.8° |
| C7 | C8 | H7 | 121.2° | 119.8° |
| C11 | O4 | C9 | 106.5° | 105.5° |
| O4 | C11 | H9 | 109.7° | 110.6° |
| O4 | C11 | H8 | 109.7° | 110.6° |
| C8 | C9 | O4 | 128.1° | 131.5° |
| C9 | C8 | H7 | 121.2° | 119.8° |
| H9 | C11 | H8 | 109.5° | 110.5° |
| H2 | C2 | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C15 | C16 | C17 | 179.8° | 180.0° |
| CL1 | C15 | C16 | C14 | 180.0° | 179.8° |
| CL1 | C15 | C14 | C13 | 179.9° | 179.8° |
| CL1 | C15 | C16 | H12 | 0.1° | 0.2° |
| CL1 | C15 | C14 | H11 | 0.1° | 0.3° |
| C17 | C16 | C15 | H12 | 180.0° | 179.8° |
| C16 | C17 | C12 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C17 | C12 | C3 | 179.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.3° | 0.1° |
| C15 | C16 | C17 | C12 | 0.4° | 0.2° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H13 | 179.6° | 179.8° |
| C16 | C15 | C14 | H11 | 179.9° | 179.9° |
| C17 | C12 | C3 | C13 | 178.6° | 179.9° |
| C17 | C12 | C13 | C14 | 0.1° | 0.3° |
| C17 | C12 | C3 | C2 | 33.4° | 100.0° |
| C17 | C12 | C3 | N1 | 158.6° | 140.0° |
| C17 | C12 | C13 | H10 | 179.9° | 180.0° |
| C12 | C17 | C16 | H12 | 179.6° | 180.0° |
| C17 | C12 | C3 | H3 | 82.1° | 20.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | H10 | 179.9° | 180.0° |
| C14 | C15 | C16 | H12 | 179.8° | 179.9° |
| C3 | C12 | C13 | C14 | 178.7° | 179.8° |
| C12 | C3 | C2 | N1 | 131.0° | 120.0° |
| C12 | C3 | C2 | H3 | 115.5° | 120.0° |
| C12 | C3 | C2 | C1 | 78.1° | 174.4° |
| C12 | C3 | N1 | H3 | 118.9° | 120.0° |
| C12 | C3 | N1 | C4 | 111.0° | 81.2° |
| C3 | C12 | C13 | H10 | 1.3° | 0.0° |
| C3 | C12 | C17 | H13 | 1.0° | 0.0° |
| C12 | C3 | C2 | H2 | 42.7° | 54.3° |
| C12 | C3 | C2 | H1 | 161.0° | 65.7° |
| C12 | C3 | N1 | H4 | 69.0° | 98.8° |
| C12 | C13 | C14 | H10 | 180.0° | 179.7° |
| C13 | C12 | C3 | C2 | 148.0° | 80.1° |
| C13 | C12 | C3 | N1 | 22.8° | 40.0° |
| C13 | C12 | C17 | H13 | 179.7° | 180.0° |
| C12 | C13 | C14 | H11 | 179.9° | 179.7° |
| C13 | C12 | C3 | H3 | 96.5° | 160.0° |
| C3 | C2 | C1 | H2 | 120.8° | 120.1° |
| C3 | C2 | C1 | H1 | 120.8° | 120.0° |
| C2 | C3 | N1 | H3 | 112.8° | 120.0° |
| C3 | C2 | C1 | O5 | 172.7° | 5.6° |
| C3 | C2 | C1 | O1 | 7.0° | 174.5° |
| C2 | C3 | N1 | C4 | 120.8° | 158.7° |
| C3 | C2 | H2 | H1 | 117.4° | 120.0° |
| C2 | C3 | N1 | H4 | 59.2° | 21.2° |
| C1 | C2 | C3 | N1 | 52.9° | 65.6° |
| C2 | C1 | O5 | O1 | 179.6° | 179.9° |
| C1 | C2 | H2 | H1 | 117.4° | 120.0° |
| C1 | C2 | C3 | H3 | 166.3° | 54.4° |
| C2 | C1 | O1 | H14 | 179.6° | 180.0° |
| C3 | N1 | C4 | O2 | 2.7° | 4.9° |
| C3 | N1 | C4 | H4 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 178.0° | 175.0° |
| N1 | C3 | C2 | H2 | 173.7° | 174.3° |
| N1 | C3 | C2 | H1 | 67.9° | 54.4° |
| O2 | C4 | N1 | C5 | 179.3° | 180.0° |
| O2 | C4 | C5 | C6 | 25.6° | 180.0° |
| O2 | C4 | C5 | C10 | 152.9° | 0.0° |
| O2 | C4 | N1 | H4 | 177.3° | 175.0° |
| O5 | C1 | C2 | H2 | 66.5° | 114.5° |
| O5 | C1 | C2 | H1 | 51.9° | 125.6° |
| O5 | C1 | O1 | H14 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 113.8° | 65.4° |
| O1 | C1 | C2 | H1 | 127.8° | 54.5° |
| N1 | C4 | C5 | C6 | 153.8° | 0.0° |
| N1 | C4 | C5 | C10 | 27.8° | 180.0° |
| C4 | N1 | C3 | H3 | 8.0° | 38.8° |
| C4 | C5 | C6 | C10 | 178.5° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C10 | O3 | 0.8° | 0.1° |
| C4 | C5 | C10 | C9 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C5 | C4 | N1 | H4 | 2.0° | 5.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | C10 | O3 | 179.3° | 180.0° |
| C6 | C5 | C10 | C9 | 1.1° | 0.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C5 | C6 | C7 | H6 | 179.0° | 180.0° |
| C10 | C5 | C6 | C7 | 1.3° | 0.0° |
| C5 | C10 | O3 | C9 | 179.6° | 179.9° |
| C5 | C10 | O3 | C11 | 179.7° | 162.7° |
| C5 | C10 | C9 | C8 | 0.6° | 0.0° |
| C5 | C10 | C9 | O4 | 179.6° | 179.9° |
| C10 | C5 | C6 | H5 | 178.7° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H7 | 179.5° | 180.0° |
| C10 | O3 | C11 | O4 | 1.1° | 27.1° |
| O3 | C10 | C9 | C8 | 179.7° | 179.9° |
| O3 | C10 | C9 | O4 | 0.1° | 0.0° |
| C10 | O3 | C11 | H9 | 121.0° | 91.5° |
| C10 | O3 | C11 | H8 | 118.8° | 145.7° |
| C11 | O3 | C10 | C9 | 0.6° | 17.3° |
| O3 | C11 | O4 | H9 | 119.9° | 118.6° |
| O3 | C11 | O4 | H8 | 119.9° | 118.7° |
| O3 | C11 | O4 | C9 | 1.1° | 27.1° |
| O3 | C11 | H9 | H8 | 120.4° | 122.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C10 | C9 | O4 | C11 | 0.7° | 17.3° |
| C10 | C9 | C8 | O4 | 179.8° | 179.9° |
| C10 | C9 | C8 | H7 | 179.7° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | O4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 178.9° | 180.0° |
| C11 | O4 | C9 | C8 | 179.1° | 162.7° |
| O4 | C11 | H9 | H8 | 120.4° | 122.8° |
| C9 | C8 | C7 | H6 | 179.5° | 179.9° |
| C9 | O4 | C11 | H9 | 121.0° | 91.5° |
| C9 | O4 | C11 | H8 | 118.8° | 145.8° |
| O4 | C9 | C8 | H7 | 0.0° | 0.1° |
| H10 | C13 | C14 | H11 | 0.1° | 0.1° |
| H13 | C17 | C16 | H12 | 0.4° | 0.1° |
| H2 | C2 | C3 | H3 | 72.9° | 65.7° |
| H1 | C2 | C3 | H3 | 45.5° | 174.4° |
| H3 | C3 | N1 | H4 | 172.0° | 141.2° |
| H5 | C6 | C7 | H6 | 1.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.5° | 0.0° |
