A1BSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| N2 | C14 | sing | 1.35Å | 1.34Å | |
| C15 | N2 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C17 | C15 | sing | 1.53Å | 1.48Å | |
| C18 | C13 | sing | 1.53Å | 1.53Å | |
| N | C18 | sing | 1.47Å | 1.47Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.5° |
| O | C1 | C2 | 124.6° | 120.1° |
| O | C1 | C6 | 115.1° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C1 | C6 | 120.4° | 119.9° |
| C1 | C2 | H5 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H6 | 119.8° | 120.0° |
| C3 | C2 | H5 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.1° |
| C3 | C4 | H7 | 120.5° | 119.9° |
| C4 | C3 | H6 | 119.8° | 120.0° |
| C4 | C5 | CL | 118.3° | 120.0° |
| C4 | C5 | C6 | 122.4° | 120.1° |
| C5 | C4 | H7 | 120.5° | 120.0° |
| CL | C5 | C6 | 119.3° | 119.9° |
| C5 | C6 | C1 | 117.5° | 119.9° |
| C5 | C6 | C7 | 122.0° | 120.0° |
| C1 | C6 | C7 | 120.2° | 120.1° |
| C6 | C7 | C8 | 114.3° | 109.5° |
| C6 | C7 | H8 | 108.3° | 109.4° |
| C6 | C7 | H9 | 108.2° | 109.5° |
| C7 | C8 | O1 | 121.5° | 120.0° |
| C7 | C8 | N | 116.1° | 120.0° |
| C8 | C7 | H8 | 108.2° | 109.5° |
| C8 | C7 | H9 | 108.2° | 109.5° |
| O1 | C8 | N | 122.4° | 120.0° |
| C8 | N | C9 | 118.4° | 120.6° |
| C8 | N | C18 | 121.5° | 120.7° |
| N | C9 | C10 | 114.3° | 108.7° |
| C9 | N | C18 | 118.6° | 118.8° |
| N | C9 | H10 | 108.3° | 109.6° |
| N | C9 | H11 | 108.2° | 109.7° |
| C9 | C10 | C11 | 111.9° | 109.5° |
| C9 | C10 | C12 | 110.4° | 109.4° |
| C9 | C10 | H | 106.0° | 109.4° |
| C10 | C9 | H10 | 108.2° | 109.6° |
| C10 | C9 | H11 | 108.3° | 109.6° |
| C10 | C11 | N1 | 116.7° | 120.0° |
| C10 | C11 | O2 | 120.7° | 120.0° |
| C11 | C10 | C12 | 115.7° | 109.6° |
| C11 | C10 | H | 106.2° | 109.5° |
| N1 | C11 | O2 | 122.4° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C11 | N1 | H12 | 120.0° | 120.0° |
| C10 | C12 | C13 | 105.9° | 109.6° |
| C12 | C10 | H | 106.0° | 109.5° |
| C10 | C12 | H15 | 110.4° | 109.4° |
| C10 | C12 | H14 | 110.3° | 109.5° |
| C12 | C13 | C14 | 113.2° | 109.6° |
| C12 | C13 | C18 | 109.1° | 109.3° |
| C12 | C13 | H1 | 104.5° | 109.5° |
| C13 | C12 | H15 | 110.3° | 109.5° |
| C13 | C12 | H14 | 110.4° | 109.5° |
| C13 | C14 | O3 | 121.2° | 119.9° |
| C13 | C14 | N2 | 116.5° | 120.0° |
| C14 | C13 | C18 | 119.5° | 109.5° |
| C14 | C13 | H1 | 104.6° | 109.5° |
| O3 | C14 | N2 | 122.2° | 120.0° |
| C14 | N2 | C15 | 122.7° | 120.0° |
| C14 | N2 | H16 | 118.7° | 120.0° |
| N2 | C15 | C16 | 118.4° | 117.5° |
| N2 | C15 | C17 | 118.9° | 117.5° |
| N2 | C15 | H17 | 116.2° | 115.5° |
| C15 | N2 | H16 | 118.6° | 120.0° |
| C15 | C16 | C17 | 59.9° | 60.0° |
| C16 | C15 | C17 | 60.2° | 60.0° |
| C16 | C15 | H17 | 115.8° | 117.5° |
| C15 | C16 | H18 | 120.0° | 117.5° |
| C15 | C16 | H19 | 120.0° | 117.5° |
| C16 | C17 | C15 | 59.9° | 60.0° |
| C16 | C17 | H20 | 120.0° | 117.5° |
| C16 | C17 | H21 | 120.0° | 117.5° |
| C17 | C16 | H18 | 120.0° | 117.5° |
| C17 | C16 | H19 | 120.0° | 117.5° |
| C17 | C15 | H17 | 115.8° | 117.5° |
| C15 | C17 | H20 | 120.0° | 117.5° |
| C15 | C17 | H21 | 120.0° | 117.5° |
| C13 | C18 | N | 112.6° | 108.8° |
| C18 | C13 | H1 | 104.5° | 109.5° |
| C13 | C18 | H23 | 108.7° | 109.6° |
| C13 | C18 | H22 | 108.7° | 109.6° |
| N | C18 | H23 | 108.7° | 109.6° |
| N | C18 | H22 | 108.7° | 109.7° |
| H13 | N1 | H12 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 115.6° |
| H18 | C16 | H19 | 109.5° | 115.6° |
| H15 | C12 | H14 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.6° |
| H23 | C18 | H22 | 109.5° | 109.6° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 1.3° | 0.1° |
| C | O | C1 | C6 | 179.1° | 179.8° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.6° | 179.7° |
| O | C1 | C2 | C3 | 179.9° | 180.0° |
| O | C1 | C6 | C5 | 177.8° | 179.7° |
| O | C1 | C6 | C7 | 8.3° | 0.3° |
| C1 | O | C | H3 | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | O | C | H4 | 60.0° | 59.9° |
| O | C1 | C2 | H5 | 0.1° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.6° | 0.5° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C2 | C1 | C6 | C7 | 171.3° | 180.0° |
| C1 | C2 | C3 | H6 | 178.3° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 1.2° | 0.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C2 | C3 | C4 | H7 | 178.8° | 179.8° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | CL | 177.4° | 179.8° |
| C3 | C4 | C5 | C6 | 1.2° | 0.2° |
| C4 | C3 | C2 | H5 | 178.4° | 179.8° |
| C4 | C5 | CL | C6 | 178.7° | 180.0° |
| C4 | C5 | C6 | C1 | 3.1° | 0.0° |
| C4 | C5 | C6 | C7 | 170.7° | 180.0° |
| C5 | C4 | C3 | H6 | 178.8° | 180.0° |
| CL | C5 | C6 | C1 | 175.5° | 180.0° |
| CL | C5 | C6 | C7 | 10.7° | 0.0° |
| CL | C5 | C4 | H7 | 2.6° | 0.1° |
| C5 | C6 | C1 | C7 | 173.9° | 180.0° |
| C5 | C6 | C7 | C8 | 107.0° | 90.0° |
| C6 | C5 | C4 | H7 | 178.8° | 180.0° |
| C5 | C6 | C7 | H8 | 13.7° | 150.0° |
| C5 | C6 | C7 | H9 | 132.3° | 30.0° |
| C1 | C6 | C7 | C8 | 79.4° | 89.9° |
| C1 | C6 | C7 | H8 | 159.9° | 30.0° |
| C1 | C6 | C7 | H9 | 41.3° | 150.0° |
| C6 | C1 | C2 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | H8 | 120.7° | 119.9° |
| C6 | C7 | C8 | H9 | 120.7° | 120.0° |
| C6 | C7 | C8 | O1 | 13.3° | 0.1° |
| C6 | C7 | C8 | N | 163.6° | 180.0° |
| C6 | C7 | H8 | H9 | 117.8° | 120.0° |
| C7 | C8 | O1 | N | 176.6° | 179.9° |
| C7 | C8 | N | C9 | 165.3° | 0.0° |
| C7 | C8 | N | C18 | 0.4° | 179.9° |
| C8 | C7 | H8 | H9 | 117.8° | 120.1° |
| O1 | C8 | N | C9 | 11.5° | 180.0° |
| O1 | C8 | N | C18 | 177.2° | 0.0° |
| O1 | C8 | C7 | H8 | 107.5° | 120.0° |
| O1 | C8 | C7 | H9 | 134.0° | 119.9° |
| C8 | N | C9 | C18 | 166.1° | 180.0° |
| C8 | N | C9 | C10 | 157.8° | 126.4° |
| C8 | N | C18 | C13 | 154.8° | 126.4° |
| N | C8 | C7 | H8 | 75.7° | 60.0° |
| N | C8 | C7 | H9 | 42.9° | 60.0° |
| C8 | N | C9 | H10 | 81.5° | 6.6° |
| C8 | N | C9 | H11 | 37.1° | 113.8° |
| C8 | N | C18 | H23 | 84.8° | 113.9° |
| C8 | N | C18 | H22 | 34.3° | 6.5° |
| N | C9 | C10 | H10 | 120.7° | 119.8° |
| N | C9 | C10 | H11 | 120.7° | 119.9° |
| N | C9 | C10 | C11 | 178.0° | 174.6° |
| N | C9 | C10 | C12 | 47.6° | 54.6° |
| C9 | N | C18 | C13 | 39.6° | 53.6° |
| N | C9 | C10 | H | 66.7° | 65.4° |
| N | C9 | H10 | H11 | 117.8° | 120.4° |
| C9 | N | C18 | H23 | 80.9° | 66.1° |
| C9 | N | C18 | H22 | 160.1° | 173.5° |
| C9 | C10 | C11 | C12 | 127.5° | 119.9° |
| C9 | C10 | C11 | H | 115.2° | 120.0° |
| C9 | C10 | C11 | N1 | 54.0° | 60.1° |
| C9 | C10 | C11 | O2 | 121.3° | 119.9° |
| C9 | C10 | C12 | H | 114.4° | 119.9° |
| C9 | C10 | C12 | C13 | 62.6° | 61.4° |
| C10 | C9 | N | C18 | 36.1° | 53.6° |
| C9 | C10 | C12 | H15 | 56.8° | 58.7° |
| C9 | C10 | C12 | H14 | 177.9° | 178.6° |
| C10 | C9 | H10 | H11 | 117.8° | 120.3° |
| C10 | C11 | N1 | O2 | 175.2° | 180.0° |
| C11 | C10 | C12 | H | 117.3° | 120.1° |
| C11 | C10 | C12 | C13 | 169.1° | 178.7° |
| C10 | C11 | N1 | H13 | 175.2° | 0.0° |
| C10 | C11 | N1 | H12 | 4.8° | 179.7° |
| C11 | C10 | C12 | H15 | 71.5° | 61.3° |
| C11 | C10 | C12 | H14 | 49.6° | 58.6° |
| C11 | C10 | C9 | H10 | 57.3° | 65.6° |
| C11 | C10 | C9 | H11 | 61.3° | 54.8° |
| N1 | C11 | C10 | C12 | 73.5° | 180.0° |
| C11 | N1 | H13 | H12 | 180.0° | 179.8° |
| N1 | C11 | C10 | H | 169.3° | 59.9° |
| O2 | C11 | C10 | C12 | 111.2° | 0.0° |
| O2 | C11 | N1 | H13 | 0.0° | 180.0° |
| O2 | C11 | N1 | H12 | 180.0° | 0.2° |
| O2 | C11 | C10 | H | 6.0° | 120.1° |
| C10 | C12 | C13 | H15 | 119.4° | 120.0° |
| C10 | C12 | C13 | H14 | 119.4° | 120.1° |
| C10 | C12 | C13 | C14 | 158.0° | 178.7° |
| C10 | C12 | C13 | C18 | 66.4° | 61.3° |
| C10 | C12 | C13 | H1 | 44.8° | 58.6° |
| C10 | C12 | H15 | H14 | 121.7° | 119.9° |
| C12 | C10 | C9 | H10 | 73.1° | 174.4° |
| C12 | C10 | C9 | H11 | 168.4° | 65.3° |
| C12 | C13 | C14 | C18 | 130.6° | 119.9° |
| C12 | C13 | C14 | H1 | 113.1° | 120.1° |
| C12 | C13 | C14 | O3 | 79.8° | 0.1° |
| C12 | C13 | C14 | N2 | 104.7° | 180.0° |
| C12 | C13 | C18 | H1 | 111.3° | 119.9° |
| C12 | C13 | C18 | N | 54.8° | 54.6° |
| C13 | C12 | C10 | H | 51.7° | 58.6° |
| C13 | C12 | H15 | H14 | 121.7° | 119.9° |
| C12 | C13 | C18 | H23 | 65.6° | 65.1° |
| C12 | C13 | C18 | H22 | 175.3° | 174.5° |
| C13 | C14 | O3 | N2 | 175.3° | 180.0° |
| C13 | C14 | N2 | C15 | 169.7° | 180.0° |
| C14 | C13 | C18 | H1 | 116.4° | 120.0° |
| C14 | C13 | C18 | N | 172.8° | 174.6° |
| C13 | C14 | N2 | H16 | 10.3° | 0.0° |
| C14 | C13 | C12 | H15 | 82.6° | 61.3° |
| C14 | C13 | C12 | H14 | 38.6° | 58.6° |
| C14 | C13 | C18 | H23 | 66.7° | 54.9° |
| C14 | C13 | C18 | H22 | 52.3° | 65.4° |
| O3 | C14 | N2 | C15 | 5.8° | 0.1° |
| O3 | C14 | C13 | C18 | 149.6° | 119.9° |
| O3 | C14 | C13 | H1 | 33.3° | 120.0° |
| O3 | C14 | N2 | H16 | 174.3° | 180.0° |
| C14 | N2 | C15 | H16 | 180.0° | 179.9° |
| C14 | N2 | C15 | C16 | 87.3° | 155.0° |
| C14 | N2 | C15 | C17 | 157.0° | 136.3° |
| N2 | C14 | C13 | C18 | 25.9° | 60.1° |
| N2 | C14 | C13 | H1 | 142.2° | 60.0° |
| C14 | N2 | C15 | H17 | 57.4° | 9.4° |
| N2 | C15 | C16 | C17 | 108.9° | 107.5° |
| N2 | C15 | C16 | H17 | 144.8° | 144.9° |
| N2 | C15 | C17 | H17 | 145.7° | 145.0° |
| N2 | C15 | C17 | H20 | 142.5° | 0.0° |
| N2 | C15 | C17 | H21 | 1.4° | 145.0° |
| N2 | C15 | C16 | H18 | 141.7° | 145.0° |
| N2 | C15 | C16 | H19 | 0.6° | 0.1° |
| C15 | C16 | C17 | H18 | 109.4° | 107.5° |
| C15 | C16 | C17 | H19 | 109.4° | 107.5° |
| C16 | C15 | C17 | H17 | 106.2° | 107.5° |
| C16 | C15 | C17 | H20 | 109.5° | 107.5° |
| C16 | C15 | C17 | H21 | 109.5° | 107.5° |
| C16 | C15 | N2 | H16 | 92.6° | 25.1° |
| C15 | C16 | H18 | H19 | 144.8° | 145.8° |
| C16 | C17 | H20 | H21 | 144.8° | 145.8° |
| C17 | C16 | H18 | H19 | 144.8° | 145.6° |
| C15 | C17 | H20 | H21 | 144.8° | 145.6° |
| C17 | C15 | N2 | H16 | 23.0° | 43.6° |
| C13 | C18 | N | H23 | 120.5° | 119.7° |
| C13 | C18 | N | H22 | 120.5° | 119.9° |
| C18 | C13 | C12 | H15 | 53.0° | 58.7° |
| C18 | C13 | C12 | H14 | 174.2° | 178.6° |
| C13 | C18 | H23 | H22 | 118.6° | 120.3° |
| N | C18 | C13 | H1 | 56.5° | 65.3° |
| C18 | N | C9 | H10 | 84.6° | 173.4° |
| C18 | N | C9 | H11 | 156.8° | 66.2° |
| N | C18 | H23 | H22 | 118.5° | 120.4° |
| H7 | C4 | C3 | H6 | 1.2° | 0.2° |
| H | C10 | C12 | H15 | 171.2° | 178.6° |
| H | C10 | C12 | H14 | 67.7° | 61.5° |
| H | C10 | C9 | H10 | 172.6° | 54.4° |
| H | C10 | C9 | H11 | 54.0° | 174.8° |
| H1 | C13 | C12 | H15 | 164.3° | 178.7° |
| H1 | C13 | C12 | H14 | 74.6° | 61.5° |
| H1 | C13 | C18 | H23 | 176.9° | 174.9° |
| H1 | C13 | C18 | H22 | 64.0° | 54.6° |
| H17 | C15 | C17 | H20 | 3.2° | 145.0° |
| H17 | C15 | C17 | H21 | 144.3° | 0.1° |
| H17 | C15 | N2 | H16 | 122.7° | 170.7° |
| H17 | C15 | C16 | H18 | 3.1° | 0.1° |
| H17 | C15 | C16 | H19 | 144.3° | 145.0° |
| H20 | C17 | C16 | H18 | 0.0° | 145.0° |
| H20 | C17 | C16 | H19 | 141.1° | 0.1° |
| H21 | C17 | C16 | H18 | 141.1° | 0.1° |
| H21 | C17 | C16 | H19 | 0.0° | 145.1° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 1.6° | 0.2° |
