A1AR7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.40Å | 1.45Å | |
| C1 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.44Å | |
| N1 | C3 | sing | 1.35Å | 1.38Å | |
| C2 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | CL3 | sing | 1.74Å | 1.74Å | |
| C16 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | CL1 | sing | 1.80Å | 1.44Å | |
| C4 | CL2 | sing | 1.80Å | 21.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C14 | 120.4° | 120.5° |
| N1 | C1 | C17 | 122.2° | 120.5° |
| C1 | N1 | C2 | 117.3° | 120.0° |
| C1 | N1 | C3 | 122.2° | 120.0° |
| C14 | C1 | C17 | 117.3° | 119.1° |
| C1 | C14 | C15 | 120.1° | 118.3° |
| C1 | C14 | H15 | 119.9° | 120.9° |
| C1 | C17 | N2 | 122.2° | 120.6° |
| C1 | C17 | H17 | 118.9° | 119.6° |
| C2 | N1 | C3 | 120.4° | 120.0° |
| N1 | C2 | C5 | 117.3° | 120.1° |
| N1 | C2 | C9 | 122.9° | 120.1° |
| N1 | C3 | C4 | 119.8° | 120.0° |
| N1 | C3 | O1 | 121.0° | 120.0° |
| C5 | C2 | C9 | 119.8° | 119.8° |
| C2 | C5 | C6 | 120.5° | 119.9° |
| C2 | C5 | H2 | 119.7° | 120.0° |
| C2 | C9 | C8 | 118.7° | 119.9° |
| C2 | C9 | H5 | 120.7° | 120.0° |
| C4 | C3 | O1 | 119.2° | 120.0° |
| C3 | C4 | H18 | 127.2° | 109.5° |
| C3 | C4 | CL1 | 96.6° | 109.5° |
| C3 | C4 | CL2 | 139.3° | 109.5° |
| C5 | C6 | C7 | 121.1° | 120.1° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 119.4° | 120.0° |
| C6 | C7 | C8 | 116.9° | 120.1° |
| C6 | C7 | C10 | 120.4° | 119.9° |
| C7 | C6 | H3 | 119.4° | 119.9° |
| C8 | C7 | C10 | 122.7° | 119.9° |
| C7 | C8 | C9 | 122.9° | 120.1° |
| C7 | C8 | H4 | 118.6° | 120.0° |
| C7 | C10 | C11 | 113.1° | 109.5° |
| C7 | C10 | C12 | 110.0° | 109.5° |
| C7 | C10 | C13 | 109.3° | 109.5° |
| C9 | C8 | H4 | 118.5° | 119.9° |
| C8 | C9 | H5 | 120.6° | 120.1° |
| C11 | C10 | C12 | 107.4° | 109.5° |
| C11 | C10 | C13 | 107.6° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C12 | C10 | C13 | 109.4° | 109.5° |
| C10 | C12 | H9 | 109.5° | 109.5° |
| C10 | C12 | H10 | 109.5° | 109.5° |
| C10 | C12 | H11 | 109.4° | 109.5° |
| C10 | C13 | H12 | 109.5° | 109.4° |
| C10 | C13 | H14 | 109.5° | 109.5° |
| C10 | C13 | H13 | 109.5° | 109.4° |
| C14 | C15 | C16 | 118.8° | 119.2° |
| C14 | C15 | CL3 | 120.1° | 120.4° |
| C15 | C14 | H15 | 119.9° | 120.8° |
| C16 | C15 | CL3 | 121.0° | 120.4° |
| C15 | C16 | N2 | 122.0° | 120.9° |
| C15 | C16 | H16 | 119.0° | 119.6° |
| C16 | N2 | C17 | 119.5° | 121.8° |
| N2 | C16 | H16 | 119.0° | 119.5° |
| N2 | C17 | H17 | 118.9° | 119.7° |
| H18 | C4 | CL1 | 129.4° | 109.5° |
| H18 | C4 | CL2 | 92.4° | 109.4° |
| H12 | C13 | H14 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H14 | C13 | H13 | 109.5° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H8 | C11 | H7 | 109.4° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| CL1 | C4 | CL2 | 55.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C14 | C17 | 179.6° | 179.4° |
| C1 | N1 | C2 | C3 | 176.7° | 179.7° |
| C1 | N1 | C2 | C5 | 101.2° | 94.9° |
| C1 | N1 | C2 | C9 | 77.8° | 84.6° |
| C1 | N1 | C3 | C4 | 0.6° | 1.3° |
| C1 | N1 | C3 | O1 | 179.6° | 178.7° |
| N1 | C1 | C14 | C15 | 179.9° | 180.0° |
| N1 | C1 | C17 | N2 | 179.6° | 179.7° |
| N1 | C1 | C17 | H17 | 0.4° | 0.6° |
| N1 | C1 | C14 | H15 | 0.1° | 0.0° |
| C14 | C1 | N1 | C2 | 72.4° | 53.6° |
| C14 | C1 | N1 | C3 | 104.3° | 126.1° |
| C1 | C14 | C15 | H15 | 180.0° | 179.9° |
| C1 | C14 | C15 | C16 | 0.2° | 0.1° |
| C1 | C14 | C15 | CL3 | 179.8° | 179.7° |
| C14 | C1 | C17 | N2 | 0.1° | 0.9° |
| C14 | C1 | C17 | H17 | 179.9° | 180.0° |
| C17 | C1 | N1 | C2 | 108.1° | 125.8° |
| C17 | C1 | N1 | C3 | 75.3° | 54.5° |
| C17 | C1 | C14 | C15 | 0.3° | 0.6° |
| C1 | C17 | N2 | C16 | 0.3° | 0.6° |
| C1 | C17 | N2 | H17 | 180.0° | 179.1° |
| C17 | C1 | C14 | H15 | 179.7° | 179.4° |
| N1 | C2 | C5 | C9 | 179.1° | 179.4° |
| C2 | N1 | C3 | C4 | 177.2° | 179.0° |
| C2 | N1 | C3 | O1 | 3.0° | 1.0° |
| N1 | C2 | C5 | C6 | 179.3° | 180.0° |
| N1 | C2 | C9 | C8 | 179.2° | 180.0° |
| N1 | C2 | C5 | H2 | 0.7° | 0.3° |
| N1 | C2 | C9 | H5 | 0.8° | 0.3° |
| C3 | N1 | C2 | C5 | 75.5° | 84.9° |
| C3 | N1 | C2 | C9 | 105.4° | 95.7° |
| N1 | C3 | C4 | O1 | 179.8° | 180.0° |
| N1 | C3 | C4 | H18 | 78.0° | 34.5° |
| N1 | C3 | C4 | CL1 | 74.9° | 154.5° |
| N1 | C3 | C4 | CL2 | 117.1° | 85.5° |
| C2 | C5 | C6 | H2 | 180.0° | 179.7° |
| C2 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C2 | C9 | C8 | 0.2° | 0.6° |
| C2 | C5 | C6 | H3 | 179.9° | 179.7° |
| C5 | C2 | C9 | H5 | 179.8° | 179.7° |
| C9 | C2 | C5 | C6 | 0.2° | 0.6° |
| C2 | C9 | C8 | C7 | 0.1° | 0.3° |
| C2 | C9 | C8 | H5 | 180.0° | 179.7° |
| C9 | C2 | C5 | H2 | 179.8° | 179.7° |
| C2 | C9 | C8 | H4 | 179.9° | 179.7° |
| C3 | C4 | H18 | CL1 | 144.2° | 120.0° |
| C3 | C4 | H18 | CL2 | 170.2° | 120.0° |
| C3 | C4 | CL1 | CL2 | 147.9° | 120.0° |
| O1 | C3 | C4 | H18 | 101.8° | 145.5° |
| O1 | C3 | C4 | CL1 | 105.3° | 25.5° |
| O1 | C3 | C4 | CL2 | 63.0° | 94.5° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | C10 | 179.9° | 180.0° |
| C6 | C7 | C8 | C10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C10 | C11 | 18.2° | 60.0° |
| C6 | C7 | C10 | C12 | 101.8° | 180.0° |
| C6 | C7 | C10 | C13 | 138.1° | 60.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C10 | C11 | 161.7° | 120.0° |
| C8 | C7 | C10 | C12 | 78.2° | 0.0° |
| C8 | C7 | C10 | C13 | 41.9° | 120.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H5 | 179.9° | 179.9° |
| C10 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C10 | C11 | C12 | 121.5° | 120.0° |
| C7 | C10 | C11 | C13 | 120.8° | 120.0° |
| C7 | C10 | C12 | C13 | 120.1° | 120.0° |
| C10 | C7 | C6 | H3 | 0.0° | 0.0° |
| C10 | C7 | C8 | H4 | 0.0° | 0.0° |
| C7 | C10 | C13 | H12 | 180.0° | 60.0° |
| C7 | C10 | C13 | H14 | 60.0° | 180.0° |
| C7 | C10 | C13 | H13 | 60.0° | 59.9° |
| C7 | C10 | C11 | H6 | 180.0° | 60.0° |
| C7 | C10 | C11 | H8 | 60.0° | 180.0° |
| C7 | C10 | C11 | H7 | 60.0° | 60.0° |
| C7 | C10 | C12 | H9 | 180.0° | 60.0° |
| C7 | C10 | C12 | H10 | 60.0° | 180.0° |
| C7 | C10 | C12 | H11 | 60.0° | 60.0° |
| C11 | C10 | C12 | C13 | 116.5° | 120.0° |
| C11 | C10 | C13 | H12 | 56.9° | 60.0° |
| C11 | C10 | C13 | H14 | 63.1° | 60.0° |
| C11 | C10 | C13 | H13 | 176.9° | 180.0° |
| C10 | C11 | H6 | H8 | 120.0° | 120.0° |
| C10 | C11 | H6 | H7 | 120.0° | 120.1° |
| C10 | C11 | H8 | H7 | 120.0° | 120.0° |
| C11 | C10 | C12 | H9 | 56.6° | 180.0° |
| C11 | C10 | C12 | H10 | 176.6° | 60.0° |
| C11 | C10 | C12 | H11 | 63.4° | 60.0° |
| C12 | C10 | C13 | H12 | 59.5° | 180.0° |
| C12 | C10 | C13 | H14 | 179.5° | 60.0° |
| C12 | C10 | C13 | H13 | 60.5° | 60.1° |
| C12 | C10 | C11 | H6 | 58.5° | 60.0° |
| C12 | C10 | C11 | H8 | 61.5° | 60.0° |
| C12 | C10 | C11 | H7 | 178.5° | 180.0° |
| C10 | C12 | H9 | H10 | 120.0° | 120.0° |
| C10 | C12 | H9 | H11 | 120.0° | 120.0° |
| C10 | C12 | H10 | H11 | 120.0° | 120.0° |
| C10 | C13 | H12 | H14 | 120.0° | 120.0° |
| C10 | C13 | H12 | H13 | 120.0° | 119.9° |
| C10 | C13 | H14 | H13 | 120.0° | 120.0° |
| C13 | C10 | C11 | H6 | 59.2° | 180.0° |
| C13 | C10 | C11 | H8 | 179.2° | 60.0° |
| C13 | C10 | C11 | H7 | 60.8° | 60.0° |
| C13 | C10 | C12 | H9 | 59.9° | 60.0° |
| C13 | C10 | C12 | H10 | 60.1° | 60.0° |
| C13 | C10 | C12 | H11 | 179.9° | 180.0° |
| C14 | C15 | C16 | CL3 | 179.9° | 179.8° |
| C14 | C15 | C16 | N2 | 0.2° | 0.2° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C16 | N2 | H16 | 180.0° | 180.0° |
| C15 | C16 | N2 | C17 | 0.5° | 0.0° |
| C16 | C15 | C14 | H15 | 179.8° | 180.0° |
| CL3 | C15 | C16 | N2 | 179.8° | 180.0° |
| CL3 | C15 | C14 | H15 | 0.2° | 0.2° |
| CL3 | C15 | C16 | H16 | 0.2° | 0.0° |
| C16 | N2 | C17 | H17 | 179.7° | 179.7° |
| C17 | N2 | C16 | H16 | 179.5° | 180.0° |
| H18 | C4 | CL1 | CL2 | 60.1° | 120.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H4 | C8 | C9 | H5 | 0.1° | 0.0° |
| H12 | C13 | H14 | H13 | 120.0° | 120.0° |
| H6 | C11 | H8 | H7 | 119.9° | 119.9° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
