A1IGH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C12 | O3 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.43Å | 1.43Å | |
| C22 | BR1 | sing | 1.89Å | 1.90Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.37Å | |
| C13 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.44Å | |
| C14 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.46Å | |
| N1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C1 | C2 | C22 | 122.6° | 119.9° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C3 | C2 | C22 | 117.1° | 120.1° |
| C2 | C3 | H11 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C4 | C3 | H11 | 119.7° | 119.9° |
| C2 | C22 | BR1 | 117.2° | 120.0° |
| C2 | C22 | C21 | 123.5° | 120.1° |
| C11 | C12 | O3 | 112.4° | 109.5° |
| C12 | C11 | O2 | 107.3° | 109.5° |
| C12 | C11 | H7 | 110.0° | 109.5° |
| C12 | C11 | H8 | 110.0° | 109.5° |
| C11 | C12 | H9 | 108.8° | 109.5° |
| C11 | C12 | H10 | 108.7° | 109.5° |
| O3 | C12 | H9 | 108.7° | 109.4° |
| O3 | C12 | H10 | 108.7° | 109.5° |
| C12 | O3 | H13 | 109.5° | 114.0° |
| C4 | C5 | C21 | 119.7° | 119.9° |
| C4 | C5 | N1 | 118.0° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.1° |
| C11 | O2 | C10 | 118.1° | 117.0° |
| O2 | C11 | H7 | 110.0° | 109.5° |
| O2 | C11 | H8 | 110.0° | 109.5° |
| BR1 | C22 | C21 | 119.0° | 120.0° |
| C22 | C21 | C5 | 117.8° | 119.9° |
| C22 | C21 | H19 | 121.1° | 120.1° |
| O2 | C10 | C13 | 124.3° | 119.9° |
| O2 | C10 | C9 | 114.8° | 119.9° |
| C10 | C13 | C14 | 119.7° | 120.1° |
| C13 | C10 | C9 | 120.8° | 120.1° |
| C10 | C13 | H3 | 120.2° | 119.9° |
| C13 | C14 | C7 | 119.8° | 119.9° |
| C14 | C13 | H3 | 120.1° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.1° |
| C10 | C9 | C8 | 119.1° | 120.1° |
| C10 | C9 | H12 | 120.4° | 120.0° |
| C21 | C5 | N1 | 121.7° | 120.0° |
| C5 | C21 | H19 | 121.1° | 120.0° |
| C5 | N1 | C6 | 130.6° | 126.4° |
| C5 | N1 | C20 | 123.2° | 126.4° |
| C14 | C7 | C8 | 119.9° | 119.8° |
| C14 | C7 | C6 | 122.3° | 120.1° |
| C7 | C14 | H14 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.5° | 119.9° |
| C9 | C8 | H2 | 119.7° | 120.1° |
| C8 | C9 | H12 | 120.5° | 119.9° |
| C8 | C7 | C6 | 117.8° | 120.1° |
| C7 | C8 | H2 | 119.7° | 120.0° |
| C7 | C6 | N1 | 122.8° | 125.1° |
| C7 | C6 | N2 | 123.6° | 125.1° |
| C6 | N1 | C20 | 105.7° | 107.2° |
| N1 | C6 | N2 | 113.6° | 109.8° |
| N1 | C20 | C19 | 131.5° | 133.9° |
| N1 | C20 | C15 | 106.0° | 106.2° |
| C6 | N2 | C15 | 104.6° | 109.6° |
| C19 | C20 | C15 | 122.5° | 119.9° |
| C20 | C19 | C18 | 116.8° | 119.9° |
| C20 | C19 | H18 | 121.6° | 120.1° |
| C20 | C15 | N2 | 110.1° | 107.2° |
| C20 | C15 | C16 | 119.9° | 119.4° |
| C19 | C18 | C17 | 121.4° | 120.4° |
| C19 | C18 | H17 | 119.3° | 119.8° |
| C18 | C19 | H18 | 121.6° | 120.0° |
| N2 | C15 | C16 | 130.0° | 133.3° |
| C15 | C16 | C17 | 117.8° | 119.8° |
| C15 | C16 | H15 | 121.1° | 120.1° |
| C18 | C17 | C16 | 121.5° | 120.5° |
| C18 | C17 | H16 | 119.2° | 119.7° |
| C17 | C18 | H17 | 119.3° | 119.8° |
| C17 | C16 | H15 | 121.1° | 120.1° |
| C16 | C17 | H16 | 119.2° | 119.7° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C22 | 176.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.1° | 179.5° |
| C1 | C2 | C22 | BR1 | 1.5° | 0.0° |
| C1 | C2 | C22 | C21 | 176.0° | 179.2° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C1 | C2 | C3 | H11 | 0.9° | 0.5° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C3 | C2 | C22 | BR1 | 178.1° | 180.0° |
| C3 | C2 | C22 | C21 | 7.4° | 0.8° |
| C2 | C3 | C4 | H1 | 178.3° | 179.8° |
| C3 | C2 | C1 | H4 | 88.3° | 90.0° |
| C3 | C2 | C1 | H5 | 151.7° | 30.0° |
| C3 | C2 | C1 | H6 | 31.7° | 150.1° |
| C4 | C3 | C2 | C22 | 4.2° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C21 | 2.0° | 0.2° |
| C3 | C4 | C5 | N1 | 173.2° | 179.7° |
| C2 | C22 | BR1 | C21 | 174.8° | 179.2° |
| C2 | C22 | C21 | C5 | 7.7° | 0.6° |
| C22 | C2 | C1 | H4 | 88.2° | 90.0° |
| C22 | C2 | C1 | H5 | 31.8° | 150.0° |
| C22 | C2 | C1 | H6 | 151.8° | 29.9° |
| C22 | C2 | C3 | H11 | 175.8° | 179.5° |
| C2 | C22 | C21 | H19 | 172.3° | 179.5° |
| C11 | C12 | O3 | H9 | 120.5° | 120.0° |
| C11 | C12 | O3 | H10 | 120.4° | 120.0° |
| C12 | C11 | O2 | H7 | 119.7° | 120.0° |
| C12 | C11 | O2 | H8 | 119.7° | 120.0° |
| C12 | C11 | O2 | C10 | 175.8° | 180.0° |
| C12 | C11 | H7 | H8 | 121.0° | 120.0° |
| C11 | C12 | H9 | H10 | 118.7° | 120.0° |
| C11 | C12 | O3 | H13 | 180.0° | 180.0° |
| O3 | C12 | C11 | O2 | 55.2° | 65.0° |
| O3 | C12 | C11 | H7 | 174.9° | 175.0° |
| O3 | C12 | C11 | H8 | 64.4° | 55.0° |
| O3 | C12 | H9 | H10 | 118.7° | 120.0° |
| C4 | C5 | C21 | C22 | 4.8° | 0.1° |
| C4 | C5 | C21 | N1 | 170.9° | 179.9° |
| C4 | C5 | N1 | C6 | 70.2° | 68.2° |
| C4 | C5 | N1 | C20 | 100.9° | 112.1° |
| C5 | C4 | C3 | H11 | 178.3° | 180.0° |
| C4 | C5 | C21 | H19 | 175.2° | 180.0° |
| C11 | O2 | C10 | C13 | 8.7° | 0.6° |
| C11 | O2 | C10 | C9 | 174.8° | 180.0° |
| O2 | C11 | H7 | H8 | 121.0° | 120.0° |
| O2 | C11 | C12 | H9 | 175.7° | 175.0° |
| O2 | C11 | C12 | H10 | 65.2° | 55.0° |
| BR1 | C22 | C21 | C5 | 177.8° | 179.8° |
| BR1 | C22 | C21 | H19 | 2.2° | 0.4° |
| C22 | C21 | C5 | H19 | 180.0° | 179.9° |
| C22 | C21 | C5 | N1 | 175.7° | 180.0° |
| O2 | C10 | C13 | C9 | 176.2° | 179.4° |
| O2 | C10 | C13 | C14 | 177.1° | 179.7° |
| O2 | C10 | C9 | C8 | 178.9° | 180.0° |
| O2 | C10 | C13 | H3 | 2.9° | 0.6° |
| C10 | O2 | C11 | H7 | 64.5° | 60.0° |
| C10 | O2 | C11 | H8 | 56.1° | 60.0° |
| O2 | C10 | C9 | H12 | 1.1° | 0.1° |
| C10 | C13 | C14 | H3 | 180.0° | 179.1° |
| C10 | C13 | C14 | C7 | 2.7° | 0.6° |
| C13 | C10 | C9 | C8 | 4.5° | 0.6° |
| C13 | C10 | C9 | H12 | 175.5° | 179.5° |
| C10 | C13 | C14 | H14 | 177.3° | 180.0° |
| C14 | C13 | C10 | C9 | 0.9° | 0.9° |
| C13 | C14 | C7 | H14 | 180.0° | 179.4° |
| C13 | C14 | C7 | C8 | 2.7° | 0.0° |
| C13 | C14 | C7 | C6 | 177.2° | 179.7° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 4.5° | 0.1° |
| C10 | C9 | C8 | H2 | 175.5° | 180.0° |
| C9 | C10 | C13 | H3 | 179.1° | 180.0° |
| C21 | C5 | N1 | C6 | 118.8° | 111.7° |
| C21 | C5 | N1 | C20 | 70.1° | 68.0° |
| C21 | C5 | C4 | H1 | 178.0° | 180.0° |
| C5 | N1 | C6 | C7 | 8.8° | 0.2° |
| C5 | N1 | C6 | C20 | 172.3° | 179.8° |
| C5 | N1 | C6 | N2 | 172.8° | 179.8° |
| C5 | N1 | C20 | C19 | 6.5° | 0.3° |
| C5 | N1 | C20 | C15 | 174.2° | 179.8° |
| N1 | C5 | C4 | H1 | 6.8° | 0.0° |
| N1 | C5 | C21 | H19 | 4.4° | 0.1° |
| C14 | C7 | C8 | C9 | 1.0° | 0.2° |
| C14 | C7 | C8 | C6 | 179.9° | 179.7° |
| C14 | C7 | C6 | N1 | 27.4° | 161.5° |
| C14 | C7 | C6 | N2 | 150.8° | 18.5° |
| C14 | C7 | C8 | H2 | 179.0° | 179.7° |
| C7 | C14 | C13 | H3 | 177.3° | 179.7° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.1° | 180.0° |
| C8 | C7 | C6 | N1 | 152.7° | 18.7° |
| C8 | C7 | C6 | N2 | 29.1° | 161.2° |
| C7 | C8 | C9 | H12 | 175.5° | 180.0° |
| C8 | C7 | C14 | H14 | 177.3° | 179.5° |
| C7 | C6 | N1 | N2 | 178.4° | 180.0° |
| C7 | C6 | N1 | C20 | 178.9° | 179.9° |
| C7 | C6 | N2 | C15 | 178.0° | 180.0° |
| C6 | C7 | C8 | H2 | 0.9° | 0.0° |
| C6 | C7 | C14 | H14 | 2.8° | 0.3° |
| C6 | N1 | C20 | C19 | 179.5° | 179.9° |
| C6 | N1 | C20 | C15 | 1.2° | 0.0° |
| N1 | C6 | N2 | C15 | 0.3° | 0.0° |
| C20 | N1 | C6 | N2 | 0.5° | 0.0° |
| N1 | C20 | C19 | C15 | 179.2° | 179.9° |
| N1 | C20 | C19 | C18 | 179.3° | 180.0° |
| N1 | C20 | C15 | N2 | 1.4° | 0.0° |
| N1 | C20 | C15 | C16 | 179.6° | 180.0° |
| N1 | C20 | C19 | H18 | 0.8° | 0.1° |
| C6 | N2 | C15 | C20 | 1.1° | 0.0° |
| C6 | N2 | C15 | C16 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C19 | C20 | C15 | N2 | 179.2° | 179.9° |
| C19 | C20 | C15 | C16 | 0.2° | 0.1° |
| C20 | C19 | C18 | C17 | 1.2° | 0.1° |
| C20 | C19 | C18 | H17 | 178.8° | 179.9° |
| C15 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C15 | N2 | C16 | 178.9° | 179.9° |
| C20 | C15 | C16 | C17 | 0.9° | 0.1° |
| C20 | C15 | C16 | H15 | 179.1° | 180.0° |
| C15 | C20 | C19 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 2.3° | 0.0° |
| C19 | C18 | C17 | H16 | 177.7° | 180.0° |
| N2 | C15 | C16 | C17 | 177.9° | 180.0° |
| N2 | C15 | C16 | H15 | 2.2° | 0.0° |
| C15 | C16 | C17 | C18 | 2.1° | 0.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 177.9° | 180.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 177.8° | 180.0° |
| C17 | C18 | C19 | H18 | 178.8° | 180.0° |
| C16 | C17 | C18 | H17 | 177.6° | 180.0° |
| H1 | C4 | C3 | H11 | 1.7° | 0.3° |
| H2 | C8 | C9 | H12 | 4.5° | 0.1° |
| H3 | C13 | C14 | H14 | 2.7° | 0.9° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H7 | C11 | C12 | H9 | 64.6° | 55.0° |
| H7 | C11 | C12 | H10 | 54.5° | 65.0° |
| H8 | C11 | C12 | H9 | 56.0° | 65.0° |
| H8 | C11 | C12 | H10 | 175.2° | 175.0° |
| H9 | C12 | O3 | H13 | 59.6° | 60.0° |
| H10 | C12 | O3 | H13 | 59.5° | 60.0° |
| H15 | C16 | C17 | H16 | 2.1° | 0.0° |
| H16 | C17 | C18 | H17 | 2.3° | 0.0° |
| H17 | C18 | C19 | H18 | 1.2° | 0.0° |
