A1H17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C4 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.48Å | |
| C5 | N | sing | 1.35Å | 1.34Å | |
| C4 | O | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | O | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.64Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| N | C7 | sing | 1.46Å | 1.46Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.63Å | |
| N1 | C8 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C13 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.73Å | |
| N2 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 124.7° | 126.6° |
| C | C1 | C4 | 129.1° | 126.7° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.4° | 109.5° |
| O1 | C5 | C4 | 119.7° | 120.0° |
| O1 | C5 | N | 122.9° | 120.0° |
| C2 | C1 | C4 | 106.2° | 106.7° |
| C1 | C2 | C3 | 107.2° | 107.1° |
| C1 | C2 | H1 | 126.4° | 126.5° |
| C1 | C4 | C5 | 132.0° | 125.9° |
| C1 | C4 | O | 111.3° | 108.1° |
| C2 | C3 | O | 110.7° | 108.8° |
| C2 | C3 | S | 132.2° | 125.7° |
| C3 | C2 | H1 | 126.4° | 126.4° |
| C4 | C5 | N | 117.4° | 120.0° |
| C5 | C4 | O | 116.8° | 126.0° |
| C5 | N | C6 | 121.7° | 120.0° |
| C5 | N | C7 | 122.7° | 120.0° |
| C4 | O | C3 | 104.6° | 109.3° |
| O | C3 | S | 117.0° | 125.6° |
| C3 | S | O2 | 106.8° | 106.4° |
| C3 | S | O3 | 114.4° | 106.4° |
| C3 | S | N1 | 97.5° | 107.2° |
| C6 | N | C7 | 115.6° | 120.0° |
| N | C6 | H11 | 109.5° | 109.4° |
| N | C6 | H12 | 109.5° | 109.5° |
| N | C6 | H13 | 109.5° | 109.4° |
| N | C7 | H2 | 109.5° | 109.5° |
| N | C7 | H3 | 109.5° | 109.5° |
| N | C7 | H4 | 109.5° | 109.4° |
| O2 | S | O3 | 120.1° | 123.1° |
| O2 | S | N1 | 107.5° | 106.4° |
| O3 | S | N1 | 108.0° | 106.4° |
| S | N1 | C8 | 126.6° | 119.9° |
| S | N1 | H14 | 105.0° | 120.0° |
| N1 | C8 | C9 | 122.0° | 120.2° |
| N1 | C8 | C13 | 119.9° | 120.1° |
| C8 | N1 | H14 | 105.0° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.6° |
| C9 | C8 | C13 | 118.0° | 119.7° |
| C8 | C9 | H5 | 119.6° | 119.7° |
| C9 | C10 | C11 | 120.1° | 120.6° |
| C10 | C9 | H5 | 119.6° | 119.7° |
| C9 | C10 | H6 | 120.0° | 119.8° |
| C8 | C13 | N2 | 130.3° | 133.5° |
| C8 | C13 | C12 | 121.9° | 119.3° |
| C10 | C11 | C12 | 121.4° | 119.9° |
| C10 | C11 | CL1 | 118.6° | 120.0° |
| C11 | C10 | H6 | 119.9° | 119.7° |
| N2 | C13 | C12 | 107.8° | 107.2° |
| C13 | N2 | C14 | 109.0° | 109.8° |
| C13 | N2 | H15 | 125.5° | 125.0° |
| C13 | C12 | C11 | 117.6° | 120.0° |
| C13 | C12 | C15 | 106.4° | 106.1° |
| C12 | C11 | CL1 | 120.0° | 120.1° |
| C11 | C12 | C15 | 136.0° | 133.9° |
| N2 | C14 | C15 | 109.8° | 109.9° |
| N2 | C14 | H7 | 125.1° | 125.0° |
| C14 | N2 | H15 | 125.5° | 125.1° |
| C12 | C15 | C14 | 107.1° | 107.0° |
| C12 | C15 | CL | 126.3° | 126.5° |
| C14 | C15 | CL | 126.6° | 126.6° |
| C15 | C14 | H7 | 125.1° | 125.0° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C4 | 179.8° | 179.8° |
| C | C1 | C2 | C3 | 179.6° | 179.8° |
| C | C1 | C4 | C5 | 0.4° | 0.2° |
| C | C1 | C4 | O | 179.7° | 179.8° |
| C | C1 | C2 | H1 | 0.4° | 0.2° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| O1 | C5 | C4 | C1 | 71.4° | 5.9° |
| O1 | C5 | C4 | N | 180.0° | 179.9° |
| O1 | C5 | C4 | O | 108.8° | 174.1° |
| O1 | C5 | N | C6 | 0.1° | 5.6° |
| O1 | C5 | N | C7 | 180.0° | 174.4° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C4 | C5 | 179.8° | 180.0° |
| C2 | C1 | C4 | O | 0.1° | 0.0° |
| C1 | C2 | C3 | O | 0.3° | 0.0° |
| C1 | C2 | C3 | S | 179.3° | 180.0° |
| C2 | C1 | C | H8 | 89.9° | 90.1° |
| C2 | C1 | C | H9 | 150.1° | 150.0° |
| C2 | C1 | C | H10 | 30.1° | 30.0° |
| C4 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C4 | C5 | O | 179.9° | 180.0° |
| C1 | C4 | C5 | N | 108.6° | 174.1° |
| C1 | C4 | O | C3 | 0.1° | 0.0° |
| C4 | C1 | C2 | H1 | 179.7° | 180.0° |
| C4 | C1 | C | H8 | 89.9° | 89.7° |
| C4 | C1 | C | H9 | 30.1° | 30.2° |
| C4 | C1 | C | H10 | 150.1° | 150.3° |
| C2 | C3 | O | C4 | 0.3° | 0.0° |
| C2 | C3 | O | S | 179.2° | 180.0° |
| C2 | C3 | S | O2 | 104.5° | 156.4° |
| C2 | C3 | S | O3 | 30.8° | 23.6° |
| C2 | C3 | S | N1 | 144.6° | 90.0° |
| C5 | C4 | O | C3 | 180.0° | 180.0° |
| C4 | C5 | N | C6 | 179.9° | 174.3° |
| C4 | C5 | N | C7 | 0.0° | 5.6° |
| N | C5 | C4 | O | 71.2° | 5.9° |
| C5 | N | C6 | C7 | 179.9° | 180.0° |
| C5 | N | C7 | H2 | 180.0° | 84.9° |
| C5 | N | C7 | H3 | 60.0° | 35.2° |
| C5 | N | C7 | H4 | 60.0° | 155.1° |
| C5 | N | C6 | H11 | 180.0° | 90.0° |
| C5 | N | C6 | H12 | 60.0° | 30.0° |
| C5 | N | C6 | H13 | 60.0° | 150.0° |
| C4 | O | C3 | S | 179.4° | 180.0° |
| O | C3 | S | O2 | 76.5° | 23.6° |
| O | C3 | S | O3 | 148.1° | 156.5° |
| O | C3 | S | N1 | 34.3° | 90.0° |
| O | C3 | C2 | H1 | 179.6° | 180.0° |
| C3 | S | O2 | O3 | 132.4° | 122.9° |
| C3 | S | O2 | N1 | 103.8° | 114.2° |
| C3 | S | O3 | N1 | 107.4° | 114.1° |
| C3 | S | N1 | C8 | 69.8° | 59.9° |
| S | C3 | C2 | H1 | 0.7° | 0.0° |
| C3 | S | N1 | H14 | 52.4° | 120.1° |
| C6 | N | C7 | H2 | 0.1° | 95.1° |
| C6 | N | C7 | H3 | 119.9° | 144.9° |
| C6 | N | C7 | H4 | 120.1° | 25.0° |
| N | C6 | H11 | H12 | 120.0° | 120.0° |
| N | C6 | H11 | H13 | 120.0° | 119.9° |
| N | C6 | H12 | H13 | 120.0° | 119.9° |
| N | C7 | H2 | H3 | 120.0° | 120.1° |
| N | C7 | H2 | H4 | 120.0° | 120.0° |
| N | C7 | H3 | H4 | 120.0° | 119.9° |
| C7 | N | C6 | H11 | 0.1° | 90.0° |
| C7 | N | C6 | H12 | 120.1° | 150.0° |
| C7 | N | C6 | H13 | 119.9° | 30.0° |
| O2 | S | O3 | N1 | 123.6° | 122.9° |
| O2 | S | N1 | C8 | 179.9° | 53.7° |
| O2 | S | N1 | H14 | 57.9° | 126.3° |
| O3 | S | N1 | C8 | 49.0° | 173.4° |
| O3 | S | N1 | H14 | 171.2° | 6.6° |
| S | N1 | C8 | H14 | 122.2° | 180.0° |
| S | N1 | C8 | C9 | 1.0° | 35.5° |
| S | N1 | C8 | C13 | 177.3° | 144.8° |
| N1 | C8 | C9 | C13 | 178.4° | 179.7° |
| N1 | C8 | C9 | C10 | 179.5° | 179.7° |
| N1 | C8 | C13 | N2 | 1.2° | 0.3° |
| N1 | C8 | C13 | C12 | 179.4° | 179.7° |
| N1 | C8 | C9 | H5 | 0.5° | 0.3° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | C13 | N2 | 179.6° | 180.0° |
| C9 | C8 | C13 | C12 | 1.0° | 0.0° |
| C8 | C9 | C10 | H6 | 179.3° | 180.0° |
| C9 | C8 | N1 | H14 | 123.3° | 144.6° |
| C10 | C9 | C8 | C13 | 1.1° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | CL1 | 179.9° | 179.9° |
| C8 | C13 | N2 | C12 | 179.5° | 180.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.0° |
| C8 | C13 | N2 | C14 | 179.5° | 179.9° |
| C8 | C13 | C12 | C15 | 179.5° | 180.0° |
| C13 | C8 | C9 | H5 | 178.9° | 180.0° |
| C13 | C8 | N1 | H14 | 55.0° | 35.1° |
| C8 | C13 | N2 | H15 | 0.5° | 0.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | CL1 | 180.0° | 179.9° |
| C10 | C11 | C12 | C15 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.3° | 180.0° |
| N2 | C13 | C12 | C11 | 180.0° | 180.0° |
| C13 | N2 | C14 | H15 | 180.0° | 179.9° |
| N2 | C13 | C12 | C15 | 0.0° | 0.0° |
| C13 | N2 | C14 | C15 | 0.0° | 0.1° |
| C13 | N2 | C14 | H7 | 179.9° | 179.9° |
| C13 | C12 | C11 | C15 | 180.0° | 180.0° |
| C13 | C12 | C11 | CL1 | 180.0° | 179.9° |
| C12 | C13 | N2 | C14 | 0.0° | 0.1° |
| C13 | C12 | C15 | C14 | 0.0° | 0.0° |
| C13 | C12 | C15 | CL | 179.9° | 180.0° |
| C12 | C13 | N2 | H15 | 180.0° | 180.0° |
| C11 | C12 | C15 | C14 | 180.0° | 180.0° |
| C11 | C12 | C15 | CL | 0.1° | 0.0° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| CL1 | C11 | C12 | C15 | 0.0° | 0.0° |
| CL1 | C11 | C10 | H6 | 0.1° | 0.1° |
| N2 | C14 | C15 | C12 | 0.1° | 0.1° |
| N2 | C14 | C15 | H7 | 180.0° | 180.0° |
| N2 | C14 | C15 | CL | 179.9° | 180.0° |
| C12 | C15 | C14 | CL | 179.9° | 180.0° |
| C12 | C15 | C14 | H7 | 179.9° | 179.9° |
| C15 | C14 | N2 | H15 | 180.0° | 180.0° |
| CL | C15 | C14 | H7 | 0.0° | 0.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C9 | C10 | H6 | 0.7° | 0.0° |
| H7 | C14 | N2 | H15 | 0.0° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C6 | H12 | H13 | 120.0° | 120.1° |
