A1C32
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.37Å | |
| O | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | N | sing | 1.35Å | 1.34Å | |
| N | C6 | sing | 1.46Å | 1.46Å | |
| H | C6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.58Å | 1.53Å | |
| C7 | O2 | sing | 1.44Å | 1.44Å | |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| H1 | C8 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| H2 | C9 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| O3 | C10 | sing | 1.44Å | 1.44Å | |
| C11 | O3 | sing | 1.44Å | 1.43Å | |
| H3 | C11 | sing | 1.09Å | 1.10Å | |
| C6 | C11 | sing | 1.55Å | 1.53Å | |
| C8 | C11 | sing | 1.56Å | 1.53Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C12 | sing | 1.35Å | 1.34Å | |
| O4 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.74Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| H4 | C1 | sing | 1.08Å | 1.08Å | |
| H5 | C2 | sing | 1.08Å | 1.08Å | |
| H6 | C4 | sing | 1.09Å | 1.10Å | |
| H7 | C4 | sing | 1.09Å | 1.10Å | |
| H8 | N | sing | 0.97Å | 1.00Å | |
| H9 | C7 | sing | 1.09Å | 1.10Å | |
| H10 | C7 | sing | 1.09Å | 1.10Å | |
| H11 | C10 | sing | 1.09Å | 1.10Å | |
| H12 | C10 | sing | 1.09Å | 1.10Å | |
| H13 | N1 | sing | 0.97Å | 1.00Å | |
| H14 | C13 | sing | 1.09Å | 1.10Å | |
| H15 | C13 | sing | 1.09Å | 1.10Å | |
| H16 | C15 | sing | 1.08Å | 1.08Å | |
| H17 | C16 | sing | 1.08Å | 1.08Å | |
| H18 | C18 | sing | 1.08Å | 1.08Å | |
| H19 | C19 | sing | 1.08Å | 1.08Å | |
| H20 | C20 | sing | 1.08Å | 1.08Å | |
| H21 | C21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 119.2° | 119.9° |
| CL | C | C21 | 119.3° | 120.0° |
| C | C1 | C2 | 119.3° | 120.0° |
| C1 | C | C21 | 121.4° | 120.1° |
| C | C1 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | H4 | 120.4° | 120.0° |
| C1 | C2 | H5 | 120.0° | 120.0° |
| C2 | C3 | O | 112.1° | 120.1° |
| C2 | C3 | C20 | 120.1° | 119.9° |
| C3 | C2 | H5 | 120.0° | 120.0° |
| C3 | O | C4 | 120.4° | 117.0° |
| O | C3 | C20 | 127.8° | 120.0° |
| O | C4 | C5 | 110.8° | 109.5° |
| O | C4 | H6 | 109.1° | 109.5° |
| O | C4 | H7 | 109.1° | 109.4° |
| C4 | C5 | O1 | 119.6° | 120.0° |
| C4 | C5 | N | 117.1° | 120.0° |
| C5 | C4 | H6 | 109.1° | 109.5° |
| C5 | C4 | H7 | 109.2° | 109.5° |
| O1 | C5 | N | 123.2° | 120.0° |
| C5 | N | C6 | 123.2° | 120.0° |
| C5 | N | H8 | 118.4° | 120.0° |
| N | C6 | H | 109.8° | 111.0° |
| N | C6 | C7 | 113.0° | 111.1° |
| N | C6 | C11 | 114.6° | 111.7° |
| C6 | N | H8 | 118.4° | 120.0° |
| H | C6 | C7 | 108.8° | 111.0° |
| H | C6 | C11 | 108.7° | 111.3° |
| C6 | C7 | O2 | 104.4° | 105.3° |
| C7 | C6 | C11 | 101.7° | 100.4° |
| C6 | C7 | H9 | 110.7° | 110.1° |
| C6 | C7 | H10 | 110.7° | 110.4° |
| C7 | O2 | C8 | 108.0° | 110.1° |
| O2 | C7 | H9 | 110.7° | 110.3° |
| O2 | C7 | H10 | 110.7° | 110.3° |
| O2 | C8 | H1 | 112.4° | 112.2° |
| O2 | C8 | C9 | 111.3° | 109.5° |
| O2 | C8 | C11 | 106.5° | 107.6° |
| H1 | C8 | C9 | 110.8° | 111.6° |
| H1 | C8 | C11 | 110.9° | 111.7° |
| C8 | C9 | H2 | 109.3° | 110.5° |
| C8 | C9 | C10 | 101.6° | 104.3° |
| C9 | C8 | C11 | 104.5° | 103.9° |
| C8 | C9 | N1 | 113.1° | 110.5° |
| H2 | C9 | C10 | 109.3° | 110.5° |
| H2 | C9 | N1 | 110.4° | 110.4° |
| C9 | C10 | O3 | 104.3° | 104.8° |
| C10 | C9 | N1 | 112.9° | 110.5° |
| C9 | C10 | H11 | 110.8° | 110.4° |
| C9 | C10 | H12 | 110.7° | 110.4° |
| C10 | O3 | C11 | 108.1° | 105.6° |
| O3 | C10 | H11 | 110.7° | 110.4° |
| O3 | C10 | H12 | 110.8° | 110.5° |
| O3 | C11 | H3 | 109.9° | 113.2° |
| O3 | C11 | C6 | 116.9° | 108.2° |
| O3 | C11 | C8 | 107.1° | 104.8° |
| H3 | C11 | C6 | 108.6° | 113.3° |
| H3 | C11 | C8 | 108.6° | 113.5° |
| C6 | C11 | C8 | 105.3° | 103.0° |
| C9 | N1 | C12 | 123.3° | 120.0° |
| C9 | N1 | H13 | 118.4° | 120.0° |
| N1 | C12 | O4 | 123.2° | 120.0° |
| N1 | C12 | C13 | 116.6° | 120.0° |
| C12 | N1 | H13 | 118.4° | 120.0° |
| O4 | C12 | C13 | 120.1° | 120.0° |
| C12 | C13 | O5 | 112.0° | 109.5° |
| C12 | C13 | H14 | 108.8° | 109.5° |
| C12 | C13 | H15 | 108.8° | 109.5° |
| C13 | O5 | C14 | 120.5° | 117.0° |
| O5 | C13 | H14 | 108.8° | 109.5° |
| O5 | C13 | H15 | 108.8° | 109.5° |
| O5 | C14 | C15 | 128.2° | 120.0° |
| O5 | C14 | C19 | 111.8° | 120.1° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C15 | C14 | C19 | 120.0° | 119.9° |
| C14 | C15 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.3° | 120.0° |
| C16 | C15 | H16 | 120.0° | 120.0° |
| C15 | C16 | H17 | 120.4° | 120.0° |
| C16 | C17 | CL1 | 119.3° | 120.0° |
| C16 | C17 | C18 | 121.4° | 120.1° |
| C17 | C16 | H17 | 120.4° | 120.0° |
| CL1 | C17 | C18 | 119.2° | 119.9° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C18 | C19 | C14 | 120.0° | 120.0° |
| C19 | C18 | H18 | 120.4° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C14 | C19 | H19 | 120.0° | 120.0° |
| C3 | C20 | C21 | 120.0° | 120.0° |
| C3 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C | 119.3° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C | C21 | H21 | 120.4° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 110.4° |
| H11 | C10 | H12 | 109.5° | 110.3° |
| H14 | C13 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | C21 | 179.9° | 179.7° |
| CL | C | C1 | C2 | 179.8° | 179.9° |
| CL | C | C21 | C20 | 179.9° | 179.9° |
| CL | C | C1 | H4 | 0.2° | 0.0° |
| CL | C | C21 | H21 | 0.1° | 0.1° |
| C | C1 | C2 | H4 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C | C21 | C20 | 0.0° | 0.3° |
| C | C1 | C2 | H5 | 180.0° | 180.0° |
| C1 | C | C21 | H21 | 180.0° | 179.7° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | O | 180.0° | 180.0° |
| C1 | C2 | C3 | C20 | 0.0° | 0.4° |
| C2 | C1 | C | C21 | 0.0° | 0.2° |
| C2 | C3 | O | C20 | 180.0° | 179.6° |
| C2 | C3 | O | C4 | 180.0° | 180.0° |
| C2 | C3 | C20 | C21 | 0.0° | 0.3° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C2 | C3 | C20 | H20 | 179.9° | 179.8° |
| C3 | O | C4 | C5 | 79.3° | 180.0° |
| O | C3 | C20 | C21 | 180.0° | 180.0° |
| O | C3 | C2 | H5 | 0.0° | 0.1° |
| C3 | O | C4 | H6 | 40.9° | 60.0° |
| C3 | O | C4 | H7 | 160.5° | 60.0° |
| O | C3 | C20 | H20 | 0.1° | 0.1° |
| O | C4 | C5 | H6 | 120.2° | 120.0° |
| O | C4 | C5 | H7 | 120.2° | 120.0° |
| O | C4 | C5 | O1 | 60.7° | 0.0° |
| O | C4 | C5 | N | 118.6° | 180.0° |
| C4 | O | C3 | C20 | 0.0° | 0.3° |
| O | C4 | H6 | H7 | 119.4° | 120.0° |
| C4 | C5 | O1 | N | 179.3° | 180.0° |
| C4 | C5 | N | C6 | 175.0° | 180.0° |
| C5 | C4 | H6 | H7 | 119.4° | 120.0° |
| C4 | C5 | N | H8 | 5.0° | 0.1° |
| O1 | C5 | N | C6 | 4.4° | 0.0° |
| O1 | C5 | C4 | H6 | 179.1° | 120.0° |
| O1 | C5 | C4 | H7 | 59.5° | 120.0° |
| O1 | C5 | N | H8 | 175.6° | 180.0° |
| C5 | N | C6 | H8 | 180.0° | 179.9° |
| C5 | N | C6 | H | 55.0° | 37.6° |
| C5 | N | C6 | C7 | 176.6° | 86.4° |
| C5 | N | C6 | C11 | 67.6° | 162.4° |
| N | C5 | C4 | H6 | 1.6° | 60.0° |
| N | C5 | C4 | H7 | 121.2° | 60.0° |
| N | C6 | H | C7 | 124.1° | 124.0° |
| N | C6 | H | C11 | 126.0° | 125.1° |
| N | C6 | C7 | C11 | 123.3° | 118.3° |
| N | C6 | C7 | O2 | 159.2° | 154.5° |
| N | C6 | C11 | O3 | 26.0° | 40.0° |
| N | C6 | C11 | H3 | 99.1° | 86.4° |
| N | C6 | C11 | C8 | 144.7° | 150.6° |
| N | C6 | C7 | H9 | 40.0° | 35.7° |
| N | C6 | C7 | H10 | 81.6° | 86.4° |
| H | C6 | C7 | C11 | 114.6° | 117.7° |
| H | C6 | C7 | O2 | 78.6° | 81.5° |
| H | C6 | C11 | O3 | 149.2° | 164.7° |
| H | C6 | C11 | H3 | 24.1° | 38.2° |
| H | C6 | C11 | C8 | 92.1° | 84.8° |
| H | C6 | N | H8 | 125.0° | 142.5° |
| H | C6 | C7 | H9 | 162.2° | 159.7° |
| H | C6 | C7 | H10 | 40.5° | 37.6° |
| C6 | C7 | O2 | H9 | 119.2° | 118.7° |
| C6 | C7 | O2 | H10 | 119.2° | 119.1° |
| C6 | C7 | O2 | C8 | 36.9° | 25.5° |
| C7 | C6 | C11 | O3 | 96.2° | 77.8° |
| C7 | C6 | C11 | H3 | 138.8° | 155.8° |
| C7 | C6 | C11 | C8 | 22.5° | 32.8° |
| C7 | C6 | N | H8 | 3.4° | 93.5° |
| C6 | C7 | H9 | H10 | 122.3° | 122.1° |
| C7 | O2 | C8 | H1 | 143.5° | 127.0° |
| C7 | O2 | C8 | C9 | 91.5° | 108.6° |
| O2 | C7 | C6 | C11 | 35.9° | 36.3° |
| C7 | O2 | C8 | C11 | 21.9° | 3.7° |
| O2 | C7 | H9 | H10 | 122.3° | 122.2° |
| O2 | C8 | H1 | C9 | 125.3° | 123.3° |
| O2 | C8 | H1 | C11 | 119.1° | 120.9° |
| O2 | C8 | C9 | C11 | 114.6° | 114.7° |
| O2 | C8 | C9 | H2 | 24.6° | 2.9° |
| O2 | C8 | C9 | C10 | 140.1° | 115.8° |
| O2 | C8 | C11 | O3 | 123.4° | 93.4° |
| O2 | C8 | C11 | H3 | 117.9° | 142.6° |
| O2 | C8 | C11 | C6 | 1.7° | 19.7° |
| O2 | C8 | C9 | N1 | 98.7° | 125.4° |
| C8 | O2 | C7 | H9 | 82.3° | 93.2° |
| C8 | O2 | C7 | H10 | 156.1° | 144.6° |
| H1 | C8 | C9 | C11 | 119.5° | 120.5° |
| H1 | C8 | C9 | H2 | 150.5° | 121.9° |
| H1 | C8 | C9 | C10 | 94.0° | 119.3° |
| H1 | C8 | C11 | O3 | 114.0° | 143.1° |
| H1 | C8 | C11 | H3 | 4.7° | 19.1° |
| H1 | C8 | C11 | C6 | 120.9° | 103.8° |
| H1 | C8 | C9 | N1 | 27.2° | 0.6° |
| C8 | C9 | H2 | C10 | 110.4° | 114.9° |
| C8 | C9 | H2 | N1 | 124.9° | 122.5° |
| C8 | C9 | C10 | N1 | 121.4° | 118.7° |
| C8 | C9 | C10 | O3 | 37.3° | 24.6° |
| C9 | C8 | C11 | O3 | 5.5° | 22.7° |
| C9 | C8 | C11 | H3 | 124.1° | 101.4° |
| C9 | C8 | C11 | C6 | 119.7° | 135.8° |
| C8 | C9 | N1 | C12 | 175.1° | 156.8° |
| C8 | C9 | C10 | H11 | 156.5° | 143.4° |
| C8 | C9 | C10 | H12 | 81.9° | 94.4° |
| C8 | C9 | N1 | H13 | 4.9° | 23.2° |
| H2 | C9 | C10 | N1 | 123.2° | 122.5° |
| H2 | C9 | C10 | O3 | 78.1° | 94.1° |
| H2 | C9 | C8 | C11 | 89.9° | 117.6° |
| H2 | C9 | N1 | C12 | 52.4° | 34.3° |
| H2 | C9 | C10 | H11 | 41.1° | 24.7° |
| H2 | C9 | C10 | H12 | 162.7° | 146.9° |
| H2 | C9 | N1 | H13 | 127.6° | 145.7° |
| C9 | C10 | O3 | H11 | 119.2° | 118.8° |
| C9 | C10 | O3 | H12 | 119.2° | 118.9° |
| C9 | C10 | O3 | C11 | 35.7° | 40.5° |
| C10 | C9 | C8 | C11 | 25.5° | 1.1° |
| C10 | C9 | N1 | C12 | 70.2° | 88.2° |
| C9 | C10 | H11 | H12 | 122.4° | 122.2° |
| C10 | C9 | N1 | H13 | 109.8° | 91.7° |
| C10 | O3 | C11 | H3 | 99.0° | 84.6° |
| C10 | O3 | C11 | C6 | 136.6° | 149.0° |
| C10 | O3 | C11 | C8 | 18.8° | 39.6° |
| O3 | C10 | C9 | N1 | 158.7° | 143.3° |
| O3 | C10 | H11 | H12 | 122.4° | 122.4° |
| O3 | C11 | H3 | C6 | 129.1° | 123.7° |
| O3 | C11 | H3 | C8 | 116.8° | 119.3° |
| O3 | C11 | C6 | C8 | 118.7° | 110.6° |
| C11 | O3 | C10 | H11 | 154.9° | 159.3° |
| C11 | O3 | C10 | H12 | 83.5° | 78.4° |
| H3 | C11 | C6 | C8 | 116.2° | 123.0° |
| C11 | C6 | N | H8 | 112.4° | 17.6° |
| C11 | C6 | C7 | H9 | 83.3° | 82.6° |
| C11 | C6 | C7 | H10 | 155.1° | 155.3° |
| C11 | C8 | C9 | N1 | 146.8° | 119.9° |
| C9 | N1 | C12 | H13 | 180.0° | 180.0° |
| C9 | N1 | C12 | O4 | 0.8° | 0.0° |
| C9 | N1 | C12 | C13 | 179.6° | 180.0° |
| N1 | C9 | C10 | H11 | 82.2° | 97.8° |
| N1 | C9 | C10 | H12 | 39.5° | 24.4° |
| N1 | C12 | O4 | C13 | 179.6° | 180.0° |
| N1 | C12 | C13 | O5 | 162.3° | 180.0° |
| N1 | C12 | C13 | H14 | 77.3° | 60.0° |
| N1 | C12 | C13 | H15 | 41.9° | 60.0° |
| O4 | C12 | C13 | O5 | 18.1° | 0.0° |
| O4 | C12 | N1 | H13 | 179.2° | 180.0° |
| O4 | C12 | C13 | H14 | 102.3° | 120.0° |
| O4 | C12 | C13 | H15 | 138.4° | 120.0° |
| C12 | C13 | O5 | H14 | 120.4° | 120.0° |
| C12 | C13 | O5 | H15 | 120.4° | 120.0° |
| C12 | C13 | O5 | C14 | 77.4° | 180.0° |
| C13 | C12 | N1 | H13 | 0.4° | 0.0° |
| C12 | C13 | H14 | H15 | 118.9° | 120.0° |
| C13 | O5 | C14 | C15 | 0.9° | 180.0° |
| C13 | O5 | C14 | C19 | 178.8° | 0.3° |
| O5 | C13 | H14 | H15 | 118.9° | 120.0° |
| O5 | C14 | C15 | C19 | 179.6° | 179.7° |
| O5 | C14 | C15 | C16 | 179.7° | 180.0° |
| O5 | C14 | C19 | C18 | 179.7° | 179.9° |
| C14 | O5 | C13 | H14 | 162.3° | 60.0° |
| C14 | O5 | C13 | H15 | 43.0° | 60.0° |
| O5 | C14 | C15 | H16 | 0.3° | 0.0° |
| O5 | C14 | C19 | H19 | 0.3° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C14 | C19 | C18 | 0.0° | 0.2° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C15 | C14 | C19 | H19 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | CL1 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | C14 | C19 | 0.0° | 0.3° |
| C16 | C17 | CL1 | C18 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.8° |
| CL1 | C17 | C18 | C19 | 180.0° | 179.9° |
| CL1 | C17 | C16 | H17 | 0.0° | 0.1° |
| CL1 | C17 | C18 | H18 | 0.0° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.0° | 0.1° |
| C18 | C17 | C16 | H17 | 179.9° | 179.7° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C19 | C14 | H19 | 180.0° | 180.0° |
| C19 | C14 | C15 | H16 | 180.0° | 179.8° |
| C14 | C19 | C18 | H18 | 180.0° | 180.0° |
| C3 | C20 | C21 | H20 | 180.0° | 179.9° |
| C3 | C20 | C21 | C | 0.0° | 0.0° |
| C20 | C3 | C2 | H5 | 180.0° | 179.7° |
| C3 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C21 | C | H21 | 180.0° | 180.0° |
| C21 | C | C1 | H4 | 180.0° | 179.7° |
| C | C21 | C20 | H20 | 179.9° | 179.9° |
| H4 | C1 | C2 | H5 | 0.0° | 0.1° |
| H16 | C15 | C16 | H17 | 0.0° | 0.1° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
