A1J74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.40Å | |
| O2 | C11 | sing | 1.43Å | 1.40Å | |
| C10 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.52Å | |
| C12 | C13 | trip | 1.17Å | 1.18Å | |
| C14 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.40Å | |
| O1 | C5 | sing | 1.43Å | 1.40Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| N1 | C4 | sing | 1.35Å | 1.45Å | |
| N1 | C3 | sing | 1.39Å | 1.45Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | O3 | doub | 1.21Å | 1.18Å | |
| C3 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| CL1 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| O5 | C16 | doub | 1.21Å | 1.26Å | |
| C15 | C16 | sing | 1.47Å | 1.53Å | |
| C15 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | O4 | sing | 1.35Å | 1.26Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.05Å | 1.06Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| CL1 | H2 | sing | 1.09Å | 1.10Å | |
| CL1 | H3 | sing | 1.09Å | 1.10Å | |
| CL1 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.1° |
| C9 | C8 | H20 | 120.0° | 119.9° |
| C8 | C9 | H21 | 120.1° | 120.0° |
| C9 | C10 | O2 | 119.1° | 120.0° |
| C9 | C10 | C14 | 120.2° | 120.0° |
| C10 | C9 | H21 | 120.1° | 120.0° |
| C8 | C7 | C6 | 120.6° | 120.1° |
| C8 | C7 | H19 | 119.7° | 120.0° |
| C7 | C8 | H20 | 120.1° | 120.0° |
| C10 | O2 | C11 | 117.1° | 117.0° |
| O2 | C10 | C14 | 120.7° | 120.0° |
| O2 | C11 | C12 | 106.7° | 109.5° |
| O2 | C11 | H23 | 110.2° | 109.4° |
| O2 | C11 | H22 | 110.1° | 109.5° |
| C10 | C14 | C6 | 120.1° | 119.9° |
| C10 | C14 | H25 | 119.9° | 120.0° |
| C7 | C6 | C14 | 119.3° | 119.9° |
| C7 | C6 | O1 | 118.1° | 120.1° |
| C6 | C7 | H19 | 119.7° | 120.0° |
| C11 | C12 | C13 | 177.9° | 179.9° |
| C12 | C11 | H23 | 110.2° | 109.4° |
| C12 | C11 | H22 | 110.1° | 109.5° |
| C12 | C13 | H24 | 180.0° | 180.0° |
| C14 | C6 | O1 | 122.6° | 120.0° |
| C6 | C14 | H25 | 119.9° | 120.1° |
| C6 | O1 | C5 | 120.3° | 117.0° |
| O1 | C5 | C4 | 106.5° | 109.5° |
| O1 | C5 | H18 | 110.2° | 109.5° |
| O1 | C5 | H17 | 110.2° | 109.5° |
| C5 | C4 | N1 | 117.8° | 120.0° |
| C5 | C4 | O3 | 121.1° | 120.0° |
| C4 | C5 | H18 | 110.2° | 109.4° |
| C4 | C5 | H17 | 110.2° | 109.4° |
| C4 | N1 | C3 | 121.5° | 120.0° |
| N1 | C4 | O3 | 121.2° | 120.0° |
| C4 | N1 | H16 | 119.2° | 120.0° |
| N1 | C3 | C2 | 119.7° | 120.1° |
| N1 | C3 | C15 | 120.1° | 120.2° |
| C3 | N1 | H16 | 119.2° | 120.0° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C2 | C3 | C15 | 120.2° | 119.7° |
| C3 | C2 | H15 | 120.1° | 120.0° |
| C2 | C1 | CL1 | 120.0° | 119.8° |
| C2 | C1 | C18 | 120.0° | 120.4° |
| C1 | C2 | H15 | 120.1° | 120.0° |
| C3 | C15 | C16 | 120.1° | 120.2° |
| C3 | C15 | C17 | 120.0° | 119.6° |
| CL1 | C1 | C18 | 120.0° | 119.8° |
| C1 | CL1 | H2 | 109.5° | 109.5° |
| C1 | CL1 | H3 | 109.4° | 109.5° |
| C1 | CL1 | H4 | 109.5° | 109.4° |
| C1 | C18 | C17 | 120.2° | 120.4° |
| C1 | C18 | H28 | 119.9° | 119.8° |
| O5 | C16 | C15 | 120.0° | 120.0° |
| O5 | C16 | O4 | 120.1° | 120.1° |
| C16 | C15 | C17 | 119.9° | 120.2° |
| C15 | C16 | O4 | 119.9° | 120.0° |
| C15 | C17 | C18 | 119.9° | 119.9° |
| C15 | C17 | H27 | 120.0° | 120.0° |
| C16 | O4 | H1 | 109.5° | 117.0° |
| C18 | C17 | H27 | 120.1° | 120.1° |
| C17 | C18 | H28 | 119.9° | 119.8° |
| H23 | C11 | H22 | 109.5° | 109.5° |
| H18 | C5 | H17 | 109.5° | 109.5° |
| H2 | CL1 | H3 | 109.5° | 109.5° |
| H2 | CL1 | H4 | 109.4° | 109.4° |
| H3 | CL1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H21 | 180.0° | 179.5° |
| C9 | C8 | C7 | H20 | 180.0° | 179.8° |
| C8 | C9 | C10 | O2 | 179.5° | 179.8° |
| C8 | C9 | C10 | C14 | 0.5° | 0.5° |
| C9 | C8 | C7 | C6 | 0.2° | 0.2° |
| C9 | C8 | C7 | H19 | 179.8° | 179.8° |
| C10 | C9 | C8 | C7 | 0.3° | 0.5° |
| C9 | C10 | O2 | C14 | 179.1° | 179.7° |
| C9 | C10 | O2 | C11 | 115.9° | 0.2° |
| C9 | C10 | C14 | C6 | 0.1° | 0.2° |
| C9 | C10 | C14 | H25 | 179.9° | 179.8° |
| C10 | C9 | C8 | H20 | 179.7° | 179.7° |
| C8 | C7 | C6 | H19 | 180.0° | 179.9° |
| C8 | C7 | C6 | C14 | 0.6° | 0.1° |
| C8 | C7 | C6 | O1 | 179.6° | 180.0° |
| C7 | C8 | C9 | H21 | 179.7° | 180.0° |
| C10 | O2 | C11 | C12 | 152.8° | 180.0° |
| O2 | C10 | C14 | C6 | 179.1° | 180.0° |
| C10 | O2 | C11 | H23 | 87.6° | 60.0° |
| C10 | O2 | C11 | H22 | 33.3° | 59.9° |
| O2 | C10 | C14 | H25 | 0.9° | 0.0° |
| O2 | C10 | C9 | H21 | 0.5° | 0.2° |
| C11 | O2 | C10 | C14 | 65.0° | 180.0° |
| O2 | C11 | C12 | H23 | 119.6° | 120.0° |
| O2 | C11 | C12 | H22 | 119.5° | 120.1° |
| O2 | C11 | C12 | C13 | 25.2° | 59.4° |
| O2 | C11 | H23 | H22 | 121.2° | 120.0° |
| C10 | C14 | C6 | C7 | 0.4° | 0.0° |
| C10 | C14 | C6 | H25 | 180.0° | 180.0° |
| C10 | C14 | C6 | O1 | 179.4° | 180.0° |
| C14 | C10 | C9 | H21 | 179.5° | 180.0° |
| C7 | C6 | C14 | O1 | 179.0° | 179.9° |
| C7 | C6 | O1 | C5 | 153.7° | 0.0° |
| C7 | C6 | C14 | H25 | 179.6° | 180.0° |
| C6 | C7 | C8 | H20 | 179.8° | 180.0° |
| C12 | C11 | H23 | H22 | 121.3° | 120.0° |
| C11 | C12 | C13 | H24 | 74.7° | 164.1° |
| C13 | C12 | C11 | H23 | 144.8° | 179.4° |
| C13 | C12 | C11 | H22 | 94.3° | 60.6° |
| C14 | C6 | O1 | C5 | 27.3° | 180.0° |
| C14 | C6 | C7 | H19 | 179.4° | 180.0° |
| C6 | O1 | C5 | C4 | 112.6° | 180.0° |
| O1 | C6 | C14 | H25 | 0.6° | 0.0° |
| C6 | O1 | C5 | H18 | 127.9° | 60.0° |
| C6 | O1 | C5 | H17 | 6.9° | 60.0° |
| O1 | C6 | C7 | H19 | 0.4° | 0.1° |
| O1 | C5 | C4 | H18 | 119.6° | 120.0° |
| O1 | C5 | C4 | H17 | 119.5° | 120.0° |
| O1 | C5 | C4 | N1 | 11.7° | 180.0° |
| O1 | C5 | C4 | O3 | 168.1° | 0.0° |
| O1 | C5 | H18 | H17 | 121.4° | 120.1° |
| C5 | C4 | N1 | O3 | 179.8° | 180.0° |
| C5 | C4 | N1 | C3 | 179.9° | 174.5° |
| C4 | C5 | H18 | H17 | 121.3° | 119.9° |
| C5 | C4 | N1 | H16 | 0.1° | 5.6° |
| C4 | N1 | C3 | H16 | 180.0° | 179.9° |
| C4 | N1 | C3 | C2 | 108.7° | 25.3° |
| C4 | N1 | C3 | C15 | 72.0° | 154.5° |
| N1 | C4 | C5 | H18 | 131.2° | 60.0° |
| N1 | C4 | C5 | H17 | 107.9° | 60.0° |
| N1 | C3 | C2 | C15 | 179.3° | 179.8° |
| N1 | C3 | C2 | C1 | 179.6° | 179.7° |
| C3 | N1 | C4 | O3 | 0.1° | 5.5° |
| N1 | C3 | C15 | C16 | 0.6° | 0.3° |
| N1 | C3 | C15 | C17 | 179.7° | 179.8° |
| N1 | C3 | C2 | H15 | 0.4° | 0.2° |
| C3 | C2 | C1 | H15 | 180.0° | 180.0° |
| C3 | C2 | C1 | CL1 | 179.8° | 180.0° |
| C3 | C2 | C1 | C18 | 0.2° | 0.0° |
| C2 | C3 | C15 | C16 | 179.9° | 179.9° |
| C2 | C3 | C15 | C17 | 0.4° | 0.0° |
| C2 | C3 | N1 | H16 | 71.3° | 154.8° |
| C1 | C2 | C3 | C15 | 0.3° | 0.0° |
| C2 | C1 | CL1 | C18 | 180.0° | 180.0° |
| C2 | C1 | C18 | C17 | 0.0° | 0.0° |
| C2 | C1 | C18 | H28 | 180.0° | 180.0° |
| C2 | C1 | CL1 | H2 | 90.0° | 90.0° |
| C2 | C1 | CL1 | H3 | 150.0° | 150.0° |
| C2 | C1 | CL1 | H4 | 30.0° | 30.0° |
| O3 | C4 | C5 | H18 | 48.6° | 120.0° |
| O3 | C4 | C5 | H17 | 72.3° | 120.0° |
| O3 | C4 | N1 | H16 | 179.9° | 174.4° |
| C3 | C15 | C16 | O5 | 94.9° | 5.0° |
| C3 | C15 | C16 | C17 | 179.8° | 179.9° |
| C3 | C15 | C16 | O4 | 85.2° | 175.0° |
| C3 | C15 | C17 | C18 | 0.2° | 0.1° |
| C15 | C3 | C2 | H15 | 179.7° | 180.0° |
| C3 | C15 | C17 | H27 | 179.7° | 179.9° |
| C15 | C3 | N1 | H16 | 108.0° | 25.4° |
| CL1 | C1 | C18 | C17 | 180.0° | 179.9° |
| CL1 | C1 | C2 | H15 | 0.2° | 0.1° |
| CL1 | C1 | C18 | H28 | 0.0° | 0.1° |
| C1 | CL1 | H2 | H3 | 120.0° | 120.1° |
| C1 | CL1 | H2 | H4 | 120.0° | 119.9° |
| C1 | CL1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C18 | C17 | C15 | 0.1° | 0.1° |
| C1 | C18 | C17 | H28 | 180.0° | 180.0° |
| C18 | C1 | C2 | H15 | 179.8° | 180.0° |
| C1 | C18 | C17 | H27 | 179.9° | 179.9° |
| C18 | C1 | CL1 | H2 | 90.0° | 90.1° |
| C18 | C1 | CL1 | H3 | 30.0° | 30.0° |
| C18 | C1 | CL1 | H4 | 150.0° | 150.0° |
| O5 | C16 | C15 | O4 | 179.9° | 180.0° |
| O5 | C16 | C15 | C17 | 85.3° | 175.0° |
| O5 | C16 | O4 | H1 | 0.0° | 0.0° |
| C16 | C15 | C17 | C18 | 180.0° | 180.0° |
| C15 | C16 | O4 | H1 | 179.9° | 180.0° |
| C16 | C15 | C17 | H27 | 0.0° | 0.2° |
| C17 | C15 | C16 | O4 | 94.6° | 5.1° |
| C15 | C17 | C18 | H27 | 180.0° | 179.9° |
| C15 | C17 | C18 | H28 | 179.9° | 179.9° |
| H27 | C17 | C18 | H28 | 0.1° | 0.1° |
| H19 | C7 | C8 | H20 | 0.2° | 0.1° |
| H20 | C8 | C9 | H21 | 0.3° | 0.2° |
| H2 | CL1 | H3 | H4 | 120.0° | 120.0° |
