A1IOO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C13 | N1 | sing | 1.35Å | 1.40Å | |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 1.90Å | |
| C7 | C3 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| O1 | C6 | doub | 1.21Å | 1.25Å | |
| C6 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.3° | 120.2° |
| C16 | C15 | H11 | 120.0° | 120.1° |
| C15 | C16 | H12 | 119.9° | 119.9° |
| C15 | C14 | C13 | 120.1° | 120.2° |
| C15 | C14 | C19 | 119.5° | 119.7° |
| C14 | C15 | H11 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.3° |
| C17 | C16 | H12 | 119.8° | 119.9° |
| C16 | C17 | H13 | 120.0° | 119.8° |
| O3 | C13 | C14 | 120.5° | 120.0° |
| O3 | C13 | N1 | 120.7° | 120.0° |
| C14 | C13 | N1 | 118.7° | 120.0° |
| C13 | C14 | C19 | 120.4° | 120.1° |
| C13 | N1 | C12 | 127.2° | 125.2° |
| C13 | N1 | C2 | 125.3° | 125.1° |
| C14 | C19 | C18 | 120.0° | 119.9° |
| C14 | C19 | H15 | 120.0° | 120.1° |
| C17 | C18 | C19 | 120.3° | 120.2° |
| C18 | C17 | H13 | 120.0° | 119.9° |
| C17 | C18 | H14 | 119.8° | 119.9° |
| C10 | C11 | C12 | 118.1° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.6° |
| C11 | C10 | H9 | 119.9° | 119.7° |
| C10 | C11 | H10 | 121.0° | 120.0° |
| C11 | C12 | N1 | 130.6° | 133.4° |
| C11 | C12 | C7 | 121.9° | 119.5° |
| C12 | C11 | H10 | 121.0° | 120.0° |
| C12 | N1 | C2 | 107.5° | 109.7° |
| N1 | C12 | C7 | 107.6° | 107.1° |
| N1 | C2 | C1 | 122.9° | 125.1° |
| N1 | C2 | C3 | 109.0° | 109.9° |
| C10 | C9 | C8 | 122.9° | 120.3° |
| C10 | C9 | BR1 | 118.1° | 119.8° |
| C9 | C10 | H9 | 119.9° | 119.7° |
| C12 | C7 | C3 | 107.7° | 106.1° |
| C12 | C7 | C8 | 119.4° | 119.9° |
| C1 | C2 | C3 | 128.1° | 125.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C7 | 108.2° | 107.1° |
| C2 | C3 | C4 | 127.2° | 126.5° |
| C8 | C9 | BR1 | 119.1° | 119.9° |
| C9 | C8 | C7 | 117.7° | 119.7° |
| C9 | C8 | H8 | 121.1° | 120.2° |
| C3 | C7 | C8 | 132.9° | 133.9° |
| C7 | C3 | C4 | 124.6° | 126.4° |
| C7 | C8 | H8 | 121.1° | 120.1° |
| C19 | C18 | H14 | 119.8° | 119.9° |
| C18 | C19 | H15 | 120.0° | 120.0° |
| C3 | C4 | C5 | 113.5° | 109.5° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C3 | C4 | H5 | 108.4° | 109.5° |
| C4 | C5 | C6 | 117.0° | 109.5° |
| C5 | C4 | H4 | 108.4° | 109.4° |
| C5 | C4 | H5 | 108.5° | 109.5° |
| C4 | C5 | H6 | 107.6° | 109.5° |
| C4 | C5 | H7 | 107.6° | 109.5° |
| C5 | C6 | O1 | 118.0° | 120.0° |
| C5 | C6 | O2 | 118.3° | 120.0° |
| C6 | C5 | H6 | 107.5° | 109.4° |
| C6 | C5 | H7 | 107.6° | 109.5° |
| O1 | C6 | O2 | 123.7° | 120.0° |
| C6 | O2 | H16 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.9° | 0.3° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C13 | O3 | 59.4° | 175.2° |
| C15 | C14 | C13 | C19 | 178.0° | 179.7° |
| C15 | C14 | C13 | N1 | 119.9° | 4.8° |
| C15 | C14 | C19 | C18 | 0.7° | 0.6° |
| C14 | C15 | C16 | H12 | 179.5° | 180.0° |
| C15 | C14 | C19 | H15 | 179.3° | 179.7° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.4° |
| C17 | C16 | C15 | H11 | 179.4° | 180.0° |
| C16 | C17 | C18 | H14 | 179.7° | 179.9° |
| O3 | C13 | C14 | N1 | 179.3° | 180.0° |
| O3 | C13 | C14 | C19 | 122.6° | 5.1° |
| O3 | C13 | N1 | C12 | 157.0° | 94.9° |
| O3 | C13 | N1 | C2 | 23.4° | 85.0° |
| C14 | C13 | N1 | C12 | 22.2° | 85.1° |
| C14 | C13 | N1 | C2 | 157.3° | 95.0° |
| C13 | C14 | C19 | C18 | 178.8° | 179.7° |
| C13 | C14 | C15 | H11 | 1.0° | 0.0° |
| C13 | C14 | C19 | H15 | 1.2° | 0.1° |
| N1 | C13 | C14 | C19 | 58.1° | 174.9° |
| C13 | N1 | C12 | C11 | 0.1° | 0.0° |
| C13 | N1 | C12 | C2 | 179.6° | 180.0° |
| C13 | N1 | C12 | C7 | 179.9° | 180.0° |
| C13 | N1 | C2 | C1 | 0.4° | 0.1° |
| C13 | N1 | C2 | C3 | 179.7° | 180.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | H15 | 180.0° | 179.7° |
| C19 | C14 | C15 | H11 | 179.0° | 179.7° |
| C14 | C19 | C18 | H14 | 179.9° | 179.6° |
| C17 | C18 | C19 | H14 | 180.0° | 179.7° |
| C18 | C17 | C16 | H12 | 179.9° | 179.9° |
| C17 | C18 | C19 | H15 | 179.9° | 179.7° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | N1 | 179.5° | 179.9° |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 0.6° | 0.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | BR1 | 179.8° | 179.8° |
| C11 | C12 | N1 | C7 | 180.0° | 180.0° |
| C11 | C12 | N1 | C2 | 179.7° | 179.9° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C12 | C7 | C3 | 179.8° | 180.0° |
| C11 | C12 | C7 | C8 | 0.1° | 0.0° |
| C12 | C11 | C10 | H9 | 179.4° | 179.7° |
| C12 | N1 | C2 | C1 | 180.0° | 180.0° |
| C12 | N1 | C2 | C3 | 0.7° | 0.0° |
| N1 | C12 | C7 | C3 | 0.2° | 0.0° |
| N1 | C12 | C7 | C8 | 179.9° | 180.0° |
| N1 | C12 | C11 | H10 | 0.6° | 0.1° |
| C2 | N1 | C12 | C7 | 0.3° | 0.0° |
| N1 | C2 | C1 | C3 | 179.2° | 179.9° |
| N1 | C2 | C3 | C7 | 0.8° | 0.0° |
| N1 | C2 | C3 | C4 | 179.7° | 180.0° |
| N1 | C2 | C1 | H1 | 89.6° | 90.0° |
| N1 | C2 | C1 | H2 | 150.4° | 30.1° |
| N1 | C2 | C1 | H3 | 30.4° | 150.0° |
| C10 | C9 | C8 | BR1 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 179.4° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C12 | C7 | C3 | C2 | 0.6° | 0.0° |
| C12 | C7 | C8 | C9 | 0.3° | 0.0° |
| C12 | C7 | C3 | C8 | 179.9° | 180.0° |
| C12 | C7 | C3 | C4 | 179.5° | 180.0° |
| C7 | C12 | C11 | H10 | 179.4° | 180.0° |
| C12 | C7 | C8 | H8 | 179.7° | 180.0° |
| C1 | C2 | C3 | C7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C3 | C7 | C4 | 179.0° | 180.0° |
| C2 | C3 | C7 | C8 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 99.6° | 90.0° |
| C3 | C2 | C1 | H1 | 89.6° | 90.0° |
| C3 | C2 | C1 | H2 | 30.5° | 150.0° |
| C3 | C2 | C1 | H3 | 150.5° | 30.0° |
| C2 | C3 | C4 | H4 | 21.0° | 150.0° |
| C2 | C3 | C4 | H5 | 139.8° | 30.0° |
| C9 | C8 | C7 | C3 | 179.8° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 179.8° | 179.7° |
| BR1 | C9 | C8 | C7 | 179.7° | 179.7° |
| BR1 | C9 | C10 | H9 | 0.1° | 0.0° |
| BR1 | C9 | C8 | H8 | 0.3° | 0.2° |
| C7 | C3 | C4 | C5 | 79.1° | 90.0° |
| C7 | C3 | C4 | H4 | 160.3° | 30.0° |
| C7 | C3 | C4 | H5 | 41.4° | 150.0° |
| C3 | C7 | C8 | H8 | 0.2° | 0.0° |
| C8 | C7 | C3 | C4 | 0.5° | 0.1° |
| C19 | C18 | C17 | H13 | 179.7° | 179.7° |
| C3 | C4 | C5 | H4 | 120.6° | 120.0° |
| C3 | C4 | C5 | H5 | 120.6° | 120.0° |
| C3 | C4 | C5 | C6 | 159.4° | 180.0° |
| C3 | C4 | H4 | H5 | 118.2° | 120.0° |
| C3 | C4 | C5 | H6 | 38.3° | 60.0° |
| C3 | C4 | C5 | H7 | 79.5° | 60.0° |
| C4 | C5 | C6 | H6 | 121.1° | 120.1° |
| C4 | C5 | C6 | H7 | 121.1° | 120.0° |
| C4 | C5 | C6 | O1 | 57.3° | 0.0° |
| C4 | C5 | C6 | O2 | 124.7° | 180.0° |
| C5 | C4 | H4 | H5 | 118.2° | 120.0° |
| C4 | C5 | H6 | H7 | 116.6° | 120.0° |
| C5 | C6 | O1 | O2 | 178.0° | 180.0° |
| C6 | C5 | C4 | H4 | 80.0° | 60.0° |
| C6 | C5 | C4 | H5 | 38.8° | 60.0° |
| C6 | C5 | H6 | H7 | 116.6° | 119.9° |
| C5 | C6 | O2 | H16 | 177.9° | 180.0° |
| O1 | C6 | C5 | H6 | 63.8° | 120.1° |
| O1 | C6 | C5 | H7 | 178.4° | 120.0° |
| O1 | C6 | O2 | H16 | 0.0° | 0.0° |
| O2 | C6 | C5 | H6 | 114.2° | 59.9° |
| O2 | C6 | C5 | H7 | 3.6° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 0.6° | 0.3° |
| H11 | C15 | C16 | H12 | 0.6° | 0.0° |
| H12 | C16 | C17 | H13 | 0.1° | 0.0° |
| H13 | C17 | C18 | H14 | 0.2° | 0.0° |
| H14 | C18 | C19 | H15 | 0.1° | 0.0° |
| H4 | C4 | C5 | H6 | 158.9° | 180.0° |
| H4 | C4 | C5 | H7 | 41.1° | 60.0° |
| H5 | C4 | C5 | H6 | 82.3° | 60.0° |
| H5 | C4 | C5 | H7 | 159.9° | 180.0° |
