A1A79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.73Å | |
| CL2 | C2 | sing | 1.74Å | 1.74Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| O2 | C8 | sing | 1.44Å | 1.45Å | |
| O2 | C11 | sing | 1.44Å | 1.44Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C15 | C14 | doub | 1.34Å | 1.34Å | Aromatic |
| C15 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.46Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.45Å | |
| N1 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| N4 | C17 | sing | 1.38Å | 1.37Å | |
| C13 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.56Å | |
| C9 | O4 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C17 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| N3 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C16 | sing | 1.31Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C6 | 119.7° | 120.0° |
| CL1 | C1 | C2 | 119.3° | 120.0° |
| CL2 | C2 | C1 | 119.5° | 120.0° |
| CL2 | C2 | C3 | 121.3° | 120.0° |
| C6 | C1 | C2 | 121.0° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C6 | C5 | C4 | 118.9° | 120.1° |
| C6 | C5 | C7 | 121.3° | 120.0° |
| C5 | C6 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H7 | 119.8° | 120.0° |
| O1 | C7 | C5 | 112.8° | 109.5° |
| O1 | C7 | C8 | 110.1° | 109.5° |
| O1 | C7 | H3 | 108.5° | 109.4° |
| C7 | O1 | H8 | 109.5° | 114.0° |
| C4 | C5 | C7 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C5 | C7 | C8 | 110.6° | 109.5° |
| C5 | C7 | H3 | 107.5° | 109.5° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| C4 | C3 | H7 | 119.8° | 120.0° |
| C7 | C8 | O2 | 107.8° | 110.4° |
| C7 | C8 | C9 | 117.7° | 110.4° |
| C8 | C7 | H3 | 107.1° | 109.5° |
| C7 | C8 | H4 | 107.8° | 110.4° |
| C8 | O2 | C11 | 108.3° | 105.3° |
| O2 | C8 | C9 | 106.7° | 104.8° |
| O2 | C8 | H4 | 109.0° | 110.5° |
| O2 | C11 | N1 | 105.4° | 110.4° |
| O2 | C11 | C10 | 102.7° | 104.8° |
| O2 | C11 | H9 | 112.0° | 110.5° |
| C8 | C9 | C18 | 119.2° | 110.5° |
| C8 | C9 | C10 | 102.4° | 104.1° |
| C8 | C9 | O4 | 107.4° | 110.5° |
| C9 | C8 | H4 | 107.6° | 110.4° |
| C14 | C15 | N1 | 109.6° | 109.8° |
| C15 | C14 | C13 | 106.8° | 106.8° |
| C14 | C15 | H6 | 125.2° | 125.1° |
| C15 | C14 | H11 | 126.6° | 126.6° |
| C15 | N1 | C11 | 125.9° | 125.0° |
| C15 | N1 | C12 | 110.4° | 110.0° |
| N1 | C15 | H6 | 125.2° | 125.1° |
| C14 | C13 | C17 | 135.7° | 135.1° |
| C14 | C13 | C12 | 106.2° | 106.2° |
| C13 | C14 | H11 | 126.6° | 126.6° |
| C11 | N1 | C12 | 123.6° | 125.0° |
| N1 | C11 | C10 | 114.0° | 110.3° |
| N1 | C11 | H9 | 111.8° | 110.4° |
| N1 | C12 | C13 | 107.0° | 107.1° |
| N1 | C12 | N2 | 133.7° | 134.3° |
| N4 | C17 | C13 | 121.3° | 120.8° |
| N4 | C17 | N3 | 120.0° | 120.8° |
| C17 | N4 | H13 | 109.5° | 120.0° |
| C17 | N4 | H14 | 109.5° | 120.0° |
| C17 | C13 | C12 | 118.1° | 118.6° |
| C13 | C17 | N3 | 118.7° | 118.3° |
| C13 | C12 | N2 | 119.3° | 118.6° |
| C18 | C9 | C10 | 107.4° | 110.5° |
| C18 | C9 | O4 | 106.9° | 110.6° |
| C9 | C18 | H15 | 109.5° | 109.5° |
| C9 | C18 | H16 | 109.5° | 109.5° |
| C9 | C18 | H17 | 109.5° | 109.4° |
| C10 | C9 | O4 | 113.8° | 110.5° |
| C9 | C10 | C11 | 100.7° | 104.1° |
| C9 | C10 | O3 | 113.1° | 110.5° |
| C9 | C10 | H5 | 109.6° | 110.5° |
| C9 | O4 | H18 | 109.5° | 114.0° |
| C11 | C10 | O3 | 111.6° | 110.5° |
| C11 | C10 | H5 | 109.9° | 110.6° |
| C10 | C11 | H9 | 110.4° | 110.4° |
| C17 | N3 | C16 | 121.2° | 121.0° |
| C12 | N2 | C16 | 120.2° | 120.7° |
| O3 | C10 | H5 | 111.5° | 110.4° |
| C10 | O3 | H10 | 109.5° | 114.0° |
| N3 | C16 | N2 | 122.5° | 122.7° |
| N3 | C16 | H12 | 118.8° | 118.6° |
| N2 | C16 | H12 | 118.7° | 118.7° |
| H13 | N4 | H14 | 109.4° | 120.0° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | CL2 | 0.0° | 0.0° |
| CL1 | C1 | C6 | C2 | 180.0° | 180.0° |
| CL1 | C1 | C6 | C5 | 179.6° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.4° | 179.7° |
| CL1 | C1 | C6 | H2 | 0.4° | 0.0° |
| CL2 | C2 | C1 | C6 | 179.9° | 180.0° |
| CL2 | C2 | C1 | C3 | 179.3° | 179.7° |
| CL2 | C2 | C3 | C4 | 179.7° | 179.7° |
| CL2 | C2 | C3 | H7 | 0.3° | 0.3° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C7 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.5° |
| C2 | C1 | C6 | H2 | 179.6° | 180.0° |
| C1 | C2 | C3 | H7 | 179.1° | 179.9° |
| C6 | C5 | C7 | O1 | 2.1° | 35.1° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.3° |
| C6 | C5 | C7 | C8 | 121.7° | 84.9° |
| C6 | C5 | C4 | H1 | 179.2° | 179.9° |
| C6 | C5 | C7 | H3 | 121.7° | 155.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C2 | C3 | C4 | H7 | 180.0° | 179.4° |
| C2 | C3 | C4 | H1 | 178.9° | 179.7° |
| O1 | C7 | C5 | C4 | 177.8° | 145.0° |
| O1 | C7 | C5 | C8 | 123.8° | 120.0° |
| O1 | C7 | C5 | H3 | 119.5° | 120.0° |
| O1 | C7 | C8 | H3 | 117.8° | 120.0° |
| O1 | C7 | C8 | O2 | 64.1° | 175.4° |
| O1 | C7 | C8 | C9 | 56.5° | 60.0° |
| O1 | C7 | C8 | H4 | 178.3° | 62.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C7 | C8 | 58.5° | 95.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C4 | C5 | C7 | H3 | 58.2° | 25.0° |
| C5 | C4 | C3 | H7 | 178.9° | 179.9° |
| C7 | C5 | C4 | C3 | 179.3° | 179.8° |
| C5 | C7 | C8 | H3 | 116.9° | 120.0° |
| C5 | C7 | C8 | O2 | 170.6° | 64.6° |
| C5 | C7 | C8 | C9 | 68.8° | 180.0° |
| C7 | C5 | C4 | H1 | 0.7° | 0.0° |
| C7 | C5 | C6 | H2 | 0.4° | 0.1° |
| C5 | C7 | C8 | H4 | 53.0° | 57.7° |
| C5 | C7 | O1 | H8 | 180.0° | 60.0° |
| C7 | C8 | O2 | C9 | 127.3° | 118.8° |
| C7 | C8 | O2 | H4 | 116.8° | 122.3° |
| C7 | C8 | O2 | C11 | 145.2° | 159.4° |
| C7 | C8 | C9 | H4 | 121.9° | 122.3° |
| C7 | C8 | C9 | C18 | 7.3° | 24.1° |
| C7 | C8 | C9 | C10 | 110.9° | 142.8° |
| C7 | C8 | C9 | O4 | 129.0° | 98.5° |
| C8 | C7 | O1 | H8 | 56.0° | 60.0° |
| O2 | C8 | C9 | H4 | 116.9° | 118.9° |
| C8 | O2 | C11 | N1 | 158.8° | 159.3° |
| O2 | C8 | C9 | C18 | 128.5° | 94.7° |
| O2 | C8 | C9 | C10 | 10.3° | 24.0° |
| O2 | C8 | C9 | O4 | 109.9° | 142.6° |
| C8 | O2 | C11 | C10 | 39.1° | 40.5° |
| O2 | C8 | C7 | H3 | 53.7° | 55.4° |
| C8 | O2 | C11 | H9 | 79.4° | 78.3° |
| C11 | O2 | C8 | C9 | 17.9° | 40.5° |
| O2 | C11 | N1 | C15 | 62.4° | 20.0° |
| O2 | C11 | N1 | C10 | 111.9° | 115.3° |
| O2 | C11 | N1 | H9 | 122.0° | 122.5° |
| O2 | C11 | N1 | C12 | 114.6° | 159.6° |
| O2 | C11 | C10 | C9 | 43.7° | 24.0° |
| O2 | C11 | C10 | H9 | 119.6° | 119.0° |
| O2 | C11 | C10 | O3 | 163.9° | 142.7° |
| C11 | O2 | C8 | H4 | 98.0° | 78.3° |
| O2 | C11 | C10 | H5 | 71.9° | 94.7° |
| C8 | C9 | C18 | C10 | 115.6° | 114.7° |
| C8 | C9 | C18 | O4 | 121.8° | 122.6° |
| C8 | C9 | C10 | O4 | 115.5° | 118.6° |
| C8 | C9 | C10 | C11 | 32.0° | 0.0° |
| C8 | C9 | C10 | O3 | 151.2° | 118.6° |
| C9 | C8 | C7 | H3 | 174.3° | 60.0° |
| C8 | C9 | C10 | H5 | 83.7° | 118.8° |
| C8 | C9 | C18 | H15 | 180.0° | 60.0° |
| C8 | C9 | C18 | H16 | 60.0° | 180.0° |
| C8 | C9 | C18 | H17 | 60.0° | 60.0° |
| C8 | C9 | O4 | H18 | 180.0° | 180.0° |
| C14 | C15 | N1 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 179.8° |
| C14 | C15 | N1 | C11 | 178.3° | 179.9° |
| C14 | C15 | N1 | C12 | 1.0° | 0.3° |
| C15 | C14 | C13 | C17 | 179.6° | 179.8° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| N1 | C15 | C14 | C13 | 0.8° | 0.2° |
| C15 | N1 | C11 | C12 | 176.9° | 179.6° |
| C15 | N1 | C12 | C13 | 0.7° | 0.2° |
| C15 | N1 | C11 | C10 | 49.5° | 95.3° |
| C15 | N1 | C12 | N2 | 179.7° | 179.7° |
| C15 | N1 | C11 | H9 | 175.6° | 142.4° |
| N1 | C15 | C14 | H11 | 179.2° | 180.0° |
| C14 | C13 | C12 | N1 | 0.2° | 0.1° |
| C14 | C13 | C17 | N4 | 1.0° | 0.2° |
| C14 | C13 | C17 | C12 | 179.9° | 179.9° |
| C14 | C13 | C17 | N3 | 179.4° | 179.8° |
| C14 | C13 | C12 | N2 | 179.9° | 179.9° |
| C13 | C14 | C15 | H6 | 179.2° | 179.8° |
| C11 | N1 | C12 | C13 | 178.1° | 179.9° |
| N1 | C11 | C10 | C9 | 157.2° | 142.8° |
| N1 | C11 | C10 | H9 | 126.9° | 122.2° |
| C11 | N1 | C12 | N2 | 2.4° | 0.1° |
| N1 | C11 | C10 | O3 | 82.6° | 98.5° |
| N1 | C11 | C10 | H5 | 41.6° | 24.1° |
| C11 | N1 | C15 | H6 | 1.7° | 0.1° |
| N1 | C12 | C13 | C17 | 179.8° | 180.0° |
| N1 | C12 | C13 | N2 | 179.6° | 180.0° |
| C12 | N1 | C11 | C10 | 133.6° | 85.1° |
| N1 | C12 | N2 | C16 | 180.0° | 179.9° |
| C12 | N1 | C15 | H6 | 179.0° | 179.7° |
| C12 | N1 | C11 | H9 | 7.4° | 37.1° |
| N4 | C17 | C13 | N3 | 178.4° | 180.0° |
| N4 | C17 | C13 | C12 | 178.9° | 179.9° |
| N4 | C17 | N3 | C16 | 179.3° | 179.9° |
| C17 | N4 | H13 | H14 | 120.0° | 180.0° |
| C17 | C13 | C12 | N2 | 0.2° | 0.0° |
| C13 | C17 | N3 | C16 | 0.9° | 0.1° |
| C17 | C13 | C14 | H11 | 0.4° | 0.0° |
| C13 | C17 | N4 | H13 | 178.4° | 0.0° |
| C13 | C17 | N4 | H14 | 58.4° | 180.0° |
| C12 | C13 | C17 | N3 | 0.6° | 0.0° |
| C13 | C12 | N2 | C16 | 0.5° | 0.1° |
| C12 | C13 | C14 | H11 | 179.7° | 179.9° |
| C18 | C9 | C10 | O4 | 118.2° | 122.7° |
| C18 | C9 | C10 | C11 | 158.4° | 118.7° |
| C18 | C9 | C10 | O3 | 82.5° | 122.7° |
| C18 | C9 | C8 | H4 | 114.6° | 146.4° |
| C18 | C9 | C10 | H5 | 42.6° | 0.1° |
| C9 | C18 | H15 | H16 | 120.0° | 120.0° |
| C9 | C18 | H15 | H17 | 120.0° | 120.0° |
| C9 | C18 | H16 | H17 | 120.0° | 120.0° |
| C18 | C9 | O4 | H18 | 50.9° | 57.4° |
| C9 | C10 | C11 | O3 | 120.2° | 118.7° |
| C9 | C10 | C11 | H5 | 115.6° | 118.7° |
| C9 | C10 | O3 | H5 | 124.0° | 122.6° |
| C10 | C9 | C8 | H4 | 127.2° | 94.9° |
| C9 | C10 | C11 | H9 | 76.0° | 95.0° |
| C9 | C10 | O3 | H10 | 180.0° | 178.1° |
| C10 | C9 | C18 | H15 | 64.4° | 174.6° |
| C10 | C9 | C18 | H16 | 55.6° | 65.3° |
| C10 | C9 | C18 | H17 | 175.6° | 54.7° |
| C10 | C9 | O4 | H18 | 67.5° | 65.3° |
| O4 | C9 | C10 | C11 | 83.5° | 118.6° |
| O4 | C9 | C10 | O3 | 35.7° | 0.0° |
| O4 | C9 | C8 | H4 | 7.0° | 23.7° |
| O4 | C9 | C10 | H5 | 160.7° | 122.6° |
| O4 | C9 | C18 | H15 | 58.1° | 62.7° |
| O4 | C9 | C18 | H16 | 178.2° | 57.4° |
| O4 | C9 | C18 | H17 | 61.9° | 177.3° |
| C11 | C10 | O3 | H5 | 123.3° | 122.7° |
| C11 | C10 | O3 | H10 | 67.3° | 63.4° |
| C17 | N3 | C16 | N2 | 0.6° | 0.1° |
| C17 | N3 | C16 | H12 | 179.4° | 180.0° |
| N3 | C17 | N4 | H13 | 0.0° | 180.0° |
| N3 | C17 | N4 | H14 | 120.0° | 0.0° |
| C12 | N2 | C16 | N3 | 0.2° | 0.1° |
| C12 | N2 | C16 | H12 | 179.8° | 180.0° |
| O3 | C10 | C11 | H9 | 44.3° | 23.7° |
| N3 | C16 | N2 | H12 | 180.0° | 179.9° |
| H1 | C4 | C3 | H7 | 1.1° | 0.3° |
| H3 | C7 | C8 | H4 | 63.9° | 177.8° |
| H3 | C7 | O1 | H8 | 61.0° | 180.0° |
| H5 | C10 | C11 | H9 | 168.5° | 146.3° |
| H5 | C10 | O3 | H10 | 56.0° | 59.3° |
| H6 | C15 | C14 | H11 | 0.8° | 0.0° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
