A1PR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C15 | sing | 1.74Å | 1.73Å | |
| F1 | C16 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O3 | sing | 1.34Å | 1.25Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.50Å | |
| C4 | O2 | doub | 1.22Å | 1.22Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C9 | sing | 1.37Å | 1.42Å | Aromatic |
| N3 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C10 | sing | 1.33Å | 1.39Å | Aromatic |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| 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 | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C15 | C16 | 119.4° | 120.0° |
| CL1 | C15 | C14 | 120.9° | 120.0° |
| F1 | C16 | C15 | 120.0° | 120.0° |
| F1 | C16 | C17 | 119.4° | 120.0° |
| C16 | C15 | C14 | 119.7° | 119.9° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C15 | C14 | H11 | 120.0° | 120.0° |
| C16 | C17 | C12 | 119.8° | 119.9° |
| C16 | C17 | H12 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H10 | 120.0° | 120.0° |
| C13 | C14 | H11 | 120.0° | 120.0° |
| C17 | C12 | C13 | 119.8° | 120.1° |
| C17 | C12 | C3 | 119.8° | 120.0° |
| C12 | C17 | H12 | 120.1° | 120.0° |
| C13 | C12 | C3 | 120.4° | 120.0° |
| C12 | C13 | H10 | 120.0° | 120.0° |
| C12 | C3 | C2 | 112.3° | 109.4° |
| C12 | C3 | N1 | 111.7° | 109.5° |
| C12 | C3 | H3 | 107.1° | 109.5° |
| C3 | C2 | C1 | 106.5° | 109.5° |
| C2 | C3 | N1 | 110.7° | 109.5° |
| C3 | C2 | H2 | 110.2° | 109.5° |
| C3 | C2 | H1 | 110.2° | 109.5° |
| C2 | C3 | H3 | 107.0° | 109.5° |
| C2 | C1 | O1 | 116.5° | 120.0° |
| C2 | C1 | O3 | 116.2° | 120.0° |
| C1 | C2 | H2 | 110.2° | 109.5° |
| C1 | C2 | H1 | 110.2° | 109.5° |
| C3 | N1 | C4 | 122.8° | 120.0° |
| N1 | C3 | H3 | 107.8° | 109.5° |
| C3 | N1 | H4 | 118.6° | 119.9° |
| O1 | C1 | O3 | 127.3° | 120.0° |
| C1 | O3 | H13 | 109.5° | 117.0° |
| N1 | C4 | C5 | 117.5° | 120.0° |
| N1 | C4 | O2 | 122.3° | 120.1° |
| C4 | N1 | H4 | 118.6° | 120.1° |
| C7 | C6 | C5 | 120.7° | 120.0° |
| C6 | C7 | C8 | 120.3° | 119.9° |
| C7 | C6 | H5 | 119.6° | 119.9° |
| C6 | C7 | H6 | 119.9° | 120.1° |
| C6 | C5 | C4 | 121.6° | 119.9° |
| C6 | C5 | N3 | 119.1° | 120.2° |
| C5 | C6 | H5 | 119.7° | 120.0° |
| C5 | C4 | O2 | 120.3° | 119.9° |
| C4 | C5 | N3 | 119.3° | 119.9° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C8 | C7 | H6 | 119.9° | 120.1° |
| C7 | C8 | H7 | 119.9° | 120.1° |
| C5 | N3 | C9 | 122.1° | 120.3° |
| C5 | N3 | C11 | 132.5° | 132.6° |
| C8 | C9 | N3 | 117.6° | 119.8° |
| C8 | C9 | N2 | 131.5° | 132.2° |
| C9 | C8 | H7 | 119.8° | 120.1° |
| C9 | N3 | C11 | 105.4° | 107.1° |
| N3 | C9 | N2 | 111.0° | 108.0° |
| N3 | C11 | C10 | 106.9° | 107.2° |
| N3 | C11 | H9 | 126.6° | 126.4° |
| C9 | N2 | C10 | 105.7° | 109.1° |
| C11 | C10 | N2 | 111.0° | 108.6° |
| C10 | C11 | H9 | 126.5° | 126.4° |
| C11 | C10 | H8 | 124.5° | 125.7° |
| N2 | C10 | H8 | 124.5° | 125.7° |
| H2 | C2 | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C15 | C16 | F1 | 0.1° | 0.6° |
| CL1 | C15 | C16 | C14 | 179.9° | 179.1° |
| CL1 | C15 | C16 | C17 | 179.9° | 180.0° |
| CL1 | C15 | C14 | C13 | 180.0° | 179.7° |
| CL1 | C15 | C14 | H11 | 0.1° | 0.3° |
| F1 | C16 | C15 | C17 | 180.0° | 179.5° |
| F1 | C16 | C15 | C14 | 179.8° | 179.7° |
| F1 | C16 | C17 | C12 | 179.5° | 180.0° |
| F1 | C16 | C17 | H12 | 0.5° | 0.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.5° |
| C15 | C16 | C17 | C12 | 0.5° | 0.6° |
| C15 | C16 | C17 | H12 | 179.5° | 179.5° |
| C16 | C15 | C14 | H11 | 179.8° | 179.4° |
| C14 | C15 | C16 | C17 | 0.2° | 0.8° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H10 | 179.5° | 179.7° |
| C16 | C17 | C12 | H12 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.8° | 0.0° |
| C16 | C17 | C12 | C3 | 179.6° | 180.0° |
| C14 | C13 | C12 | C17 | 0.8° | 0.3° |
| C14 | C13 | C12 | H10 | 180.0° | 179.7° |
| C14 | C13 | C12 | C3 | 179.6° | 179.7° |
| C17 | C12 | C13 | C3 | 178.8° | 180.0° |
| C17 | C12 | C3 | C2 | 99.5° | 80.0° |
| C17 | C12 | C3 | N1 | 25.4° | 40.0° |
| C17 | C12 | C13 | H10 | 179.2° | 180.0° |
| C17 | C12 | C3 | H3 | 143.2° | 160.0° |
| C13 | C12 | C3 | C2 | 81.7° | 100.0° |
| C13 | C12 | C3 | N1 | 153.3° | 140.0° |
| C13 | C12 | C17 | H12 | 179.2° | 180.0° |
| C12 | C13 | C14 | H11 | 179.5° | 180.0° |
| C13 | C12 | C3 | H3 | 35.5° | 20.0° |
| C12 | C3 | C2 | N1 | 125.5° | 120.0° |
| C12 | C3 | C2 | H3 | 117.3° | 120.0° |
| C12 | C3 | C2 | C1 | 172.8° | 173.6° |
| C12 | C3 | N1 | H3 | 117.4° | 120.0° |
| C12 | C3 | N1 | C4 | 93.3° | 138.5° |
| C3 | C12 | C13 | H10 | 0.5° | 0.0° |
| C3 | C12 | C17 | H12 | 0.4° | 0.1° |
| C12 | C3 | C2 | H2 | 67.7° | 53.6° |
| C12 | C3 | C2 | H1 | 53.2° | 66.4° |
| C12 | C3 | N1 | H4 | 86.7° | 41.4° |
| C3 | C2 | C1 | H2 | 119.5° | 120.0° |
| C3 | C2 | C1 | H1 | 119.6° | 120.0° |
| C2 | C3 | N1 | H3 | 116.7° | 120.0° |
| C3 | C2 | C1 | O1 | 126.5° | 6.4° |
| C3 | C2 | C1 | O3 | 51.7° | 173.7° |
| C2 | C3 | N1 | C4 | 140.9° | 101.5° |
| C3 | C2 | H2 | H1 | 121.4° | 120.0° |
| C2 | C3 | N1 | H4 | 39.1° | 78.5° |
| C1 | C2 | C3 | N1 | 61.7° | 66.4° |
| C2 | C1 | O1 | O3 | 178.0° | 179.9° |
| C1 | C2 | H2 | H1 | 121.3° | 120.0° |
| C1 | C2 | C3 | H3 | 55.5° | 53.6° |
| C2 | C1 | O3 | H13 | 178.1° | 180.0° |
| C3 | N1 | C4 | H4 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 178.6° | 176.7° |
| C3 | N1 | C4 | O2 | 1.1° | 3.3° |
| N1 | C3 | C2 | H2 | 57.9° | 173.6° |
| N1 | C3 | C2 | H1 | 178.8° | 53.6° |
| O1 | C1 | C2 | H2 | 7.0° | 113.6° |
| O1 | C1 | C2 | H1 | 113.9° | 126.4° |
| O1 | C1 | O3 | H13 | 0.0° | 0.0° |
| O3 | C1 | C2 | H2 | 171.3° | 66.3° |
| O3 | C1 | C2 | H1 | 67.8° | 53.7° |
| N1 | C4 | C5 | C6 | 12.7° | 5.5° |
| N1 | C4 | C5 | O2 | 179.7° | 180.0° |
| N1 | C4 | C5 | N3 | 166.7° | 174.4° |
| C4 | N1 | C3 | H3 | 24.2° | 18.5° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | N3 | 0.2° | 0.1° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 179.4° | 179.9° |
| C6 | C5 | C4 | O2 | 167.6° | 174.5° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | N3 | C9 | 0.0° | 0.0° |
| C6 | C5 | N3 | C11 | 179.6° | 179.4° |
| C5 | C6 | C7 | H6 | 179.8° | 179.9° |
| C4 | C5 | N3 | C9 | 179.3° | 179.9° |
| C4 | C5 | N3 | C11 | 0.2° | 0.5° |
| C4 | C5 | C6 | H5 | 0.4° | 0.1° |
| C5 | C4 | N1 | H4 | 1.4° | 3.3° |
| O2 | C4 | C5 | N3 | 13.0° | 5.6° |
| O2 | C4 | N1 | H4 | 178.9° | 176.7° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | N3 | 0.2° | 0.0° |
| C7 | C8 | C9 | N2 | 179.9° | 180.0° |
| C8 | C7 | C6 | H5 | 179.8° | 179.9° |
| C5 | N3 | C9 | C8 | 0.2° | 0.0° |
| C5 | N3 | C9 | C11 | 179.6° | 179.6° |
| C5 | N3 | C9 | N2 | 179.9° | 180.0° |
| C5 | N3 | C11 | C10 | 179.7° | 179.9° |
| C5 | N3 | C11 | H9 | 0.3° | 0.2° |
| N3 | C5 | C6 | H5 | 179.8° | 180.0° |
| C8 | C9 | N3 | N2 | 179.9° | 180.0° |
| C8 | C9 | N3 | C11 | 179.9° | 179.6° |
| C8 | C9 | N2 | C10 | 179.8° | 179.8° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | N3 | C11 | C10 | 0.1° | 0.4° |
| N3 | C9 | N2 | C10 | 0.3° | 0.3° |
| C9 | N3 | C11 | H9 | 179.9° | 179.8° |
| N3 | C9 | C8 | H7 | 179.8° | 180.0° |
| C11 | N3 | C9 | N2 | 0.2° | 0.4° |
| N3 | C11 | C10 | H9 | 180.0° | 179.9° |
| N3 | C11 | C10 | N2 | 0.1° | 0.2° |
| N3 | C11 | C10 | H8 | 179.9° | 179.7° |
| C9 | N2 | C10 | C11 | 0.2° | 0.0° |
| C9 | N2 | C10 | H8 | 179.8° | 180.0° |
| N2 | C9 | C8 | H7 | 0.1° | 0.0° |
| C11 | C10 | N2 | H8 | 180.0° | 179.9° |
| N2 | C10 | C11 | H9 | 179.9° | 179.9° |
| H10 | C13 | C14 | H11 | 0.5° | 0.3° |
| H9 | C11 | C10 | H8 | 0.1° | 0.2° |
| H2 | C2 | C3 | H3 | 175.0° | 66.4° |
| H1 | C2 | C3 | H3 | 64.0° | 173.6° |
| H3 | C3 | N1 | H4 | 155.8° | 161.5° |
| H5 | C6 | C7 | H6 | 0.2° | 0.0° |
| H6 | C7 | C8 | H7 | 0.0° | 0.1° |
