A1AC6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| BR | C13 | sing | 1.89Å | 1.90Å | |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C7 | sing | 1.40Å | 1.42Å | |
| C7 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | O3 | sing | 1.36Å | 1.37Å | |
| C17 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | O3 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| N | C | sing | 1.34Å | 1.33Å | |
| C1 | O1 | sing | 1.46Å | 1.45Å | |
| C | O | doub | 1.22Å | 1.21Å | |
| C | O1 | sing | 1.34Å | 1.35Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.1° | 120.0° |
| C14 | C15 | C10 | 121.1° | 120.0° |
| C14 | C15 | H4 | 119.4° | 120.0° |
| C15 | C14 | H7 | 120.5° | 120.0° |
| C14 | C13 | BR | 119.4° | 120.1° |
| C14 | C13 | C12 | 121.1° | 119.9° |
| C13 | C14 | H7 | 120.4° | 120.0° |
| BR | C13 | C12 | 119.4° | 120.0° |
| C15 | C10 | C9 | 120.9° | 120.0° |
| C15 | C10 | C11 | 118.4° | 120.1° |
| C10 | C15 | H4 | 119.5° | 120.0° |
| C13 | C12 | C11 | 119.1° | 120.0° |
| C13 | C12 | H8 | 120.4° | 120.0° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C10 | C9 | C8 | 112.2° | 109.5° |
| C10 | C9 | H5 | 108.8° | 109.5° |
| C10 | C9 | H6 | 108.8° | 109.4° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C10 | C11 | H9 | 119.4° | 120.0° |
| C11 | C12 | H8 | 120.4° | 120.0° |
| C12 | C11 | H9 | 119.4° | 120.0° |
| C9 | C8 | O2 | 121.7° | 120.0° |
| C9 | C8 | N1 | 114.1° | 120.0° |
| C8 | C9 | H5 | 108.8° | 109.5° |
| C8 | C9 | H6 | 108.8° | 109.5° |
| O2 | C8 | N1 | 124.3° | 120.0° |
| C8 | N1 | C7 | 128.6° | 120.0° |
| C8 | N1 | H1 | 115.7° | 120.0° |
| N1 | C7 | C16 | 119.7° | 120.1° |
| N1 | C7 | C6 | 120.9° | 120.0° |
| C7 | N1 | H1 | 115.7° | 120.0° |
| C16 | C7 | C6 | 119.5° | 119.9° |
| C7 | C16 | C17 | 120.0° | 119.9° |
| C7 | C16 | H10 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.0° |
| C7 | C6 | H3 | 119.9° | 120.0° |
| C16 | C17 | O3 | 123.6° | 120.0° |
| C16 | C17 | C4 | 120.9° | 119.9° |
| C17 | C16 | H10 | 120.0° | 120.1° |
| C6 | C5 | C4 | 121.3° | 120.1° |
| C6 | C5 | H2 | 119.4° | 119.9° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| O3 | C17 | C4 | 115.4° | 120.1° |
| C17 | O3 | C18 | 117.5° | 117.0° |
| C17 | C4 | C5 | 118.2° | 120.1° |
| C17 | C4 | C3 | 121.1° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C4 | C5 | H2 | 119.4° | 119.9° |
| O3 | C18 | H11 | 109.5° | 109.5° |
| O3 | C18 | H12 | 109.4° | 109.5° |
| O3 | C18 | H13 | 109.5° | 109.5° |
| C4 | C3 | C2 | 113.8° | 109.5° |
| C4 | C3 | H14 | 108.4° | 109.5° |
| C4 | C3 | H15 | 108.4° | 109.5° |
| C3 | C2 | N | 112.9° | 110.6° |
| C3 | C2 | C1 | 113.9° | 110.6° |
| C2 | C3 | H14 | 108.4° | 109.5° |
| C2 | C3 | H15 | 108.4° | 109.4° |
| C3 | C2 | H16 | 109.3° | 110.5° |
| N | C2 | C1 | 100.7° | 103.8° |
| C2 | N | C | 113.6° | 108.9° |
| N | C2 | H16 | 110.4° | 110.5° |
| C2 | N | H19 | 123.2° | 125.6° |
| C2 | C1 | O1 | 106.0° | 104.0° |
| C1 | C2 | H16 | 109.4° | 110.7° |
| C2 | C1 | H17 | 110.3° | 110.5° |
| C2 | C1 | H18 | 110.3° | 110.5° |
| N | C | O | 128.8° | 123.1° |
| N | C | O1 | 110.1° | 113.8° |
| C | N | H19 | 123.2° | 125.5° |
| C1 | O1 | C | 109.6° | 109.5° |
| O1 | C1 | H17 | 110.3° | 110.5° |
| O1 | C1 | H18 | 110.3° | 110.5° |
| O | C | O1 | 121.1° | 123.1° |
| H5 | C9 | H6 | 109.4° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.4° |
| H11 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | BR | 179.5° | 180.0° |
| C14 | C15 | C10 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.2° |
| C14 | C15 | C10 | C9 | 179.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.2° | 0.2° |
| C14 | C13 | BR | C12 | 179.8° | 179.9° |
| C13 | C14 | C15 | C10 | 0.3° | 0.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.2° |
| C13 | C14 | C15 | H4 | 179.7° | 179.9° |
| C14 | C13 | C12 | H8 | 179.7° | 180.0° |
| BR | C13 | C12 | C11 | 179.6° | 180.0° |
| BR | C13 | C14 | H7 | 0.5° | 0.1° |
| BR | C13 | C12 | H8 | 0.5° | 0.1° |
| C15 | C10 | C9 | C11 | 179.2° | 179.8° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C15 | C10 | C9 | C8 | 83.1° | 90.2° |
| C15 | C10 | C9 | H5 | 156.5° | 149.7° |
| C15 | C10 | C9 | H6 | 37.3° | 29.8° |
| C10 | C15 | C14 | H7 | 179.7° | 180.0° |
| C15 | C10 | C11 | H9 | 179.9° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.8° |
| C12 | C13 | C14 | H7 | 179.7° | 179.8° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 179.1° | 180.0° |
| C10 | C9 | C8 | H5 | 120.4° | 120.1° |
| C10 | C9 | C8 | H6 | 120.4° | 120.0° |
| C10 | C9 | C8 | O2 | 32.3° | 0.1° |
| C10 | C9 | C8 | N1 | 147.2° | 180.0° |
| C9 | C10 | C15 | H4 | 1.0° | 0.1° |
| C10 | C9 | H5 | H6 | 118.8° | 120.0° |
| C9 | C10 | C11 | H9 | 0.9° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 97.7° | 90.0° |
| C11 | C10 | C15 | H4 | 179.8° | 179.7° |
| C11 | C10 | C9 | H5 | 22.7° | 30.0° |
| C11 | C10 | C9 | H6 | 141.9° | 150.0° |
| C10 | C11 | C12 | H8 | 179.8° | 179.8° |
| C9 | C8 | O2 | N1 | 179.4° | 179.9° |
| C9 | C8 | N1 | C7 | 168.6° | 174.7° |
| C9 | C8 | N1 | H1 | 11.4° | 5.5° |
| C8 | C9 | H5 | H6 | 118.8° | 120.0° |
| O2 | C8 | N1 | C7 | 11.9° | 5.3° |
| O2 | C8 | N1 | H1 | 168.1° | 174.4° |
| O2 | C8 | C9 | H5 | 152.7° | 120.0° |
| O2 | C8 | C9 | H6 | 88.2° | 120.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.8° |
| C8 | N1 | C7 | C16 | 178.1° | 146.7° |
| C8 | N1 | C7 | C6 | 2.9° | 33.4° |
| N1 | C8 | C9 | H5 | 26.8° | 59.9° |
| N1 | C8 | C9 | H6 | 92.4° | 60.0° |
| N1 | C7 | C16 | C6 | 179.0° | 179.9° |
| N1 | C7 | C16 | C17 | 178.4° | 179.8° |
| N1 | C7 | C6 | C5 | 177.6° | 180.0° |
| N1 | C7 | C6 | H3 | 2.4° | 0.1° |
| N1 | C7 | C16 | H10 | 1.6° | 0.0° |
| C7 | C16 | C17 | H10 | 180.0° | 179.8° |
| C16 | C7 | C6 | C5 | 1.3° | 0.0° |
| C7 | C16 | C17 | O3 | 176.1° | 179.7° |
| C7 | C16 | C17 | C4 | 0.9° | 0.5° |
| C16 | C7 | N1 | H1 | 1.9° | 33.1° |
| C16 | C7 | C6 | H3 | 178.7° | 180.0° |
| C6 | C7 | C16 | C17 | 0.5° | 0.3° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C7 | N1 | H1 | 177.1° | 146.9° |
| C7 | C6 | C5 | H2 | 179.3° | 180.0° |
| C6 | C7 | C16 | H10 | 179.5° | 179.9° |
| C16 | C17 | O3 | C4 | 177.2° | 179.8° |
| C16 | C17 | C4 | C5 | 1.6° | 0.5° |
| C16 | C17 | O3 | C18 | 13.2° | 0.2° |
| C16 | C17 | C4 | C3 | 178.5° | 179.7° |
| C6 | C5 | C4 | C17 | 0.7° | 0.2° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.3° | 180.0° |
| O3 | C17 | C4 | C5 | 175.7° | 179.8° |
| O3 | C17 | C4 | C3 | 4.3° | 0.0° |
| O3 | C17 | C16 | H10 | 3.9° | 0.1° |
| C17 | O3 | C18 | H11 | 180.0° | 180.0° |
| C17 | O3 | C18 | H12 | 60.0° | 60.0° |
| C17 | O3 | C18 | H13 | 60.0° | 60.0° |
| C17 | C4 | C5 | C3 | 179.9° | 179.8° |
| C4 | C17 | O3 | C18 | 164.0° | 180.0° |
| C17 | C4 | C3 | C2 | 64.7° | 84.8° |
| C17 | C4 | C5 | H2 | 179.2° | 179.8° |
| C4 | C17 | C16 | H10 | 179.0° | 179.7° |
| C17 | C4 | C3 | H14 | 56.0° | 155.2° |
| C17 | C4 | C3 | H15 | 174.7° | 35.2° |
| C5 | C4 | C3 | C2 | 115.3° | 95.0° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H14 | 124.1° | 25.0° |
| C5 | C4 | C3 | H15 | 5.4° | 145.0° |
| O3 | C18 | H11 | H12 | 120.0° | 120.0° |
| O3 | C18 | H11 | H13 | 120.0° | 120.0° |
| O3 | C18 | H12 | H13 | 120.0° | 120.0° |
| C4 | C3 | C2 | H14 | 120.7° | 120.0° |
| C4 | C3 | C2 | H15 | 120.6° | 120.0° |
| C4 | C3 | C2 | N | 34.6° | 66.4° |
| C4 | C3 | C2 | C1 | 148.6° | 179.2° |
| C3 | C4 | C5 | H2 | 0.7° | 0.0° |
| C4 | C3 | H14 | H15 | 118.0° | 120.0° |
| C4 | C3 | C2 | H16 | 88.7° | 56.3° |
| C3 | C2 | N | C1 | 121.8° | 118.6° |
| C3 | C2 | N | H16 | 122.7° | 122.7° |
| C3 | C2 | C1 | H16 | 122.7° | 122.8° |
| C3 | C2 | N | C | 123.2° | 118.6° |
| C3 | C2 | C1 | O1 | 122.7° | 118.6° |
| C2 | C3 | H14 | H15 | 118.0° | 120.0° |
| C3 | C2 | C1 | H17 | 117.8° | 122.8° |
| C3 | C2 | C1 | H18 | 3.3° | 0.0° |
| C3 | C2 | N | H19 | 56.7° | 61.4° |
| N | C2 | C1 | H16 | 116.2° | 118.6° |
| C2 | N | C | H19 | 180.0° | 180.0° |
| N | C2 | C1 | O1 | 1.6° | 0.0° |
| C2 | N | C | O | 179.3° | 180.0° |
| C2 | N | C | O1 | 0.6° | 0.0° |
| N | C2 | C3 | H14 | 155.2° | 173.6° |
| N | C2 | C3 | H15 | 86.0° | 53.6° |
| N | C2 | C1 | H17 | 121.1° | 118.6° |
| N | C2 | C1 | H18 | 117.8° | 118.6° |
| C1 | C2 | N | C | 1.4° | 0.0° |
| C2 | C1 | O1 | H17 | 119.4° | 118.6° |
| C2 | C1 | O1 | H18 | 119.4° | 118.6° |
| C2 | C1 | O1 | C | 1.4° | 0.0° |
| C1 | C2 | C3 | H14 | 90.7° | 59.2° |
| C1 | C2 | C3 | H15 | 28.0° | 60.8° |
| C2 | C1 | H17 | H18 | 121.6° | 122.7° |
| C1 | C2 | N | H19 | 178.6° | 180.0° |
| N | C | O1 | C1 | 0.6° | 0.0° |
| N | C | O | O1 | 179.9° | 180.0° |
| C | N | C2 | H16 | 114.1° | 118.7° |
| C1 | O1 | C | O | 179.5° | 180.0° |
| O1 | C1 | C2 | H16 | 114.6° | 118.6° |
| O1 | C1 | H17 | H18 | 121.6° | 122.7° |
| O | C | N | H19 | 0.7° | 0.0° |
| C | O1 | C1 | H17 | 120.9° | 118.6° |
| C | O1 | C1 | H18 | 118.0° | 118.7° |
| O1 | C | N | H19 | 179.4° | 180.0° |
| H2 | C5 | C6 | H3 | 0.7° | 0.1° |
| H4 | C15 | C14 | H7 | 0.3° | 0.1° |
| H8 | C12 | C11 | H9 | 0.2° | 0.2° |
| H11 | C18 | H12 | H13 | 119.9° | 120.0° |
| H14 | C3 | C2 | H16 | 32.0° | 63.7° |
| H15 | C3 | C2 | H16 | 150.7° | 176.3° |
| H16 | C2 | C1 | H17 | 4.8° | 0.0° |
| H16 | C2 | C1 | H18 | 125.9° | 122.7° |
| H16 | C2 | N | H19 | 65.9° | 61.3° |
