A1BQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C3 | sing | 1.74Å | 1.74Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| O | C1 | C2 | 124.3° | 120.0° |
| O | C1 | C6 | 115.1° | 120.1° |
| C1 | C2 | C3 | 118.8° | 119.9° |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C1 | C2 | H4 | 120.6° | 120.0° |
| C2 | C3 | CL | 118.9° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.0° |
| C3 | C2 | H4 | 120.6° | 120.1° |
| CL | C3 | C4 | 119.0° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | H5 | 120.5° | 119.9° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C5 | C4 | H5 | 120.5° | 120.0° |
| C4 | C5 | H6 | 119.3° | 119.9° |
| C5 | C6 | C1 | 118.3° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C6 | C5 | H6 | 119.3° | 120.0° |
| C1 | C6 | C7 | 121.1° | 120.0° |
| C6 | C7 | C8 | 112.5° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | O1 | 121.5° | 120.0° |
| C7 | C8 | N | 116.5° | 120.0° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| O1 | C8 | N | 122.0° | 120.0° |
| C8 | N | C9 | 125.4° | 120.6° |
| C8 | N | C14 | 120.7° | 120.7° |
| N | C9 | C10 | 110.1° | 108.8° |
| C9 | N | C14 | 113.9° | 118.7° |
| N | C9 | H10 | 109.3° | 109.5° |
| N | C9 | H9 | 109.3° | 109.8° |
| C9 | C10 | C11 | 110.9° | 109.3° |
| C9 | C10 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C10 | C9 | H10 | 109.3° | 109.6° |
| C10 | C9 | H9 | 109.3° | 109.6° |
| C10 | C11 | C12 | 111.8° | 109.6° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C11 | C10 | H12 | 109.1° | 109.6° |
| C10 | C11 | H13 | 108.9° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.4° |
| C11 | C12 | C13 | 111.4° | 109.5° |
| C11 | C12 | C14 | 108.5° | 109.3° |
| C11 | C12 | H | 107.8° | 109.5° |
| C12 | C11 | H13 | 108.9° | 109.4° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C12 | C13 | N1 | 116.0° | 119.9° |
| C12 | C13 | O2 | 121.2° | 120.0° |
| C13 | C12 | C14 | 113.1° | 109.5° |
| C13 | C12 | H | 108.0° | 109.5° |
| N1 | C13 | O2 | 122.8° | 120.1° |
| C13 | N1 | H16 | 120.0° | 119.9° |
| C13 | N1 | H15 | 120.0° | 120.1° |
| C12 | C14 | N | 109.6° | 108.8° |
| C14 | C12 | H | 107.8° | 109.5° |
| C12 | C14 | H17 | 109.4° | 109.6° |
| C12 | C14 | H18 | 109.4° | 109.6° |
| N | C14 | H17 | 109.5° | 109.6° |
| N | C14 | H18 | 109.4° | 109.7° |
| H16 | N1 | H15 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.4° |
| H10 | C9 | H9 | 109.5° | 109.6° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 5.6° | 0.0° |
| C | O | C1 | C6 | 176.1° | 179.8° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.2° | 179.8° |
| O | C1 | C2 | C3 | 176.1° | 180.0° |
| O | C1 | C6 | C5 | 178.0° | 179.8° |
| O | C1 | C6 | C7 | 3.6° | 0.2° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 4.0° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | CL | 170.8° | 180.0° |
| C1 | C2 | C3 | C4 | 3.0° | 0.5° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C7 | 178.1° | 180.0° |
| C2 | C3 | CL | C4 | 173.9° | 179.5° |
| C2 | C3 | C4 | C5 | 2.0° | 0.5° |
| C3 | C2 | C1 | C6 | 2.1° | 0.2° |
| C2 | C3 | C4 | H5 | 178.0° | 179.7° |
| CL | C3 | C4 | C5 | 171.8° | 180.0° |
| CL | C3 | C4 | H5 | 8.2° | 0.2° |
| CL | C3 | C2 | H4 | 9.2° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H6 | 179.9° | 179.8° |
| C4 | C3 | C2 | H4 | 177.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | C7 | 179.1° | 180.0° |
| C5 | C6 | C1 | C7 | 178.4° | 180.0° |
| C5 | C6 | C7 | C8 | 99.8° | 95.0° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 20.6° | 25.0° |
| C5 | C6 | C7 | H8 | 139.8° | 145.0° |
| C1 | C6 | C7 | C8 | 81.9° | 85.0° |
| C1 | C6 | C5 | H6 | 179.3° | 179.9° |
| C1 | C6 | C7 | H7 | 157.7° | 155.0° |
| C1 | C6 | C7 | H8 | 38.6° | 35.1° |
| C6 | C1 | C2 | H4 | 177.9° | 179.9° |
| C6 | C7 | C8 | H7 | 120.4° | 119.9° |
| C6 | C7 | C8 | H8 | 120.4° | 120.1° |
| C6 | C7 | C8 | O1 | 8.9° | 0.0° |
| C6 | C7 | C8 | N | 170.7° | 180.0° |
| C7 | C6 | C5 | H6 | 0.9° | 0.1° |
| C6 | C7 | H7 | H8 | 118.6° | 120.0° |
| C7 | C8 | O1 | N | 179.7° | 180.0° |
| C7 | C8 | N | C9 | 1.6° | 0.1° |
| C7 | C8 | N | C14 | 177.7° | 180.0° |
| C8 | C7 | H7 | H8 | 118.6° | 120.0° |
| O1 | C8 | N | C9 | 178.1° | 179.9° |
| O1 | C8 | N | C14 | 2.7° | 0.0° |
| O1 | C8 | C7 | H7 | 129.4° | 120.0° |
| O1 | C8 | C7 | H8 | 111.5° | 120.0° |
| C8 | N | C9 | C14 | 179.3° | 180.0° |
| C8 | N | C9 | C10 | 121.0° | 126.4° |
| C8 | N | C14 | C12 | 118.3° | 126.4° |
| N | C8 | C7 | H7 | 50.3° | 60.0° |
| N | C8 | C7 | H8 | 68.8° | 60.0° |
| C8 | N | C9 | H10 | 118.9° | 6.6° |
| C8 | N | C9 | H9 | 0.9° | 113.7° |
| C8 | N | C14 | H17 | 121.6° | 113.9° |
| C8 | N | C14 | H18 | 1.7° | 6.5° |
| N | C9 | C10 | H10 | 120.1° | 119.7° |
| N | C9 | C10 | H9 | 120.1° | 120.0° |
| N | C9 | C10 | C11 | 53.1° | 54.7° |
| C9 | N | C14 | C12 | 61.0° | 53.7° |
| N | C9 | C10 | H11 | 173.3° | 65.3° |
| N | C9 | C10 | H12 | 67.1° | 174.7° |
| N | C9 | H10 | H9 | 119.7° | 120.5° |
| C9 | N | C14 | H17 | 59.0° | 66.1° |
| C9 | N | C14 | H18 | 179.0° | 173.5° |
| C9 | C10 | C11 | H11 | 120.2° | 119.9° |
| C9 | C10 | C11 | H12 | 120.2° | 119.9° |
| C9 | C10 | C11 | C12 | 53.9° | 61.4° |
| C10 | C9 | N | C14 | 58.3° | 53.7° |
| C9 | C10 | H11 | H12 | 119.4° | 120.0° |
| C9 | C10 | C11 | H13 | 66.5° | 58.6° |
| C9 | C10 | C11 | H14 | 174.2° | 178.5° |
| C10 | C9 | H10 | H9 | 119.7° | 120.3° |
| C10 | C11 | C12 | H13 | 120.4° | 120.0° |
| C10 | C11 | C12 | H14 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 179.4° | 178.7° |
| C10 | C11 | C12 | C14 | 55.4° | 61.4° |
| C11 | C10 | H11 | H12 | 119.3° | 120.2° |
| C10 | C11 | C12 | H | 61.1° | 58.6° |
| C10 | C11 | H13 | H14 | 118.9° | 119.9° |
| C11 | C10 | C9 | H10 | 67.0° | 174.4° |
| C11 | C10 | C9 | H9 | 173.2° | 65.3° |
| C11 | C12 | C13 | C14 | 122.6° | 119.8° |
| C11 | C12 | C13 | H | 118.2° | 120.0° |
| C11 | C12 | C13 | N1 | 109.9° | 180.0° |
| C11 | C12 | C13 | O2 | 70.2° | 0.1° |
| C11 | C12 | C14 | H | 116.5° | 120.0° |
| C11 | C12 | C14 | N | 57.5° | 54.6° |
| C12 | C11 | C10 | H11 | 174.1° | 58.6° |
| C12 | C11 | C10 | H12 | 66.4° | 178.7° |
| C12 | C11 | H13 | H14 | 118.9° | 120.0° |
| C11 | C12 | C14 | H17 | 62.5° | 65.2° |
| C11 | C12 | C14 | H18 | 177.5° | 174.6° |
| C12 | C13 | N1 | O2 | 179.9° | 180.0° |
| C13 | C12 | C14 | H | 119.3° | 120.1° |
| C13 | C12 | C14 | N | 178.4° | 174.6° |
| C12 | C13 | N1 | H16 | 179.9° | 180.0° |
| C12 | C13 | N1 | H15 | 0.1° | 0.3° |
| C13 | C12 | C11 | H13 | 60.2° | 61.3° |
| C13 | C12 | C11 | H14 | 59.0° | 58.6° |
| C13 | C12 | C14 | H17 | 61.6° | 54.8° |
| C13 | C12 | C14 | H18 | 58.3° | 65.5° |
| N1 | C13 | C12 | C14 | 127.6° | 60.1° |
| C13 | N1 | H16 | H15 | 180.0° | 179.8° |
| N1 | C13 | C12 | H | 8.3° | 60.0° |
| O2 | C13 | C12 | C14 | 52.3° | 119.9° |
| O2 | C13 | N1 | H16 | 0.0° | 0.0° |
| O2 | C13 | N1 | H15 | 180.0° | 179.7° |
| O2 | C13 | C12 | H | 171.6° | 120.0° |
| C12 | C14 | N | H17 | 120.0° | 119.8° |
| C12 | C14 | N | H18 | 120.0° | 119.8° |
| C14 | C12 | C11 | H13 | 65.0° | 58.7° |
| C14 | C12 | C11 | H14 | 175.8° | 178.6° |
| C12 | C14 | H17 | H18 | 119.9° | 120.3° |
| N | C14 | C12 | H | 59.0° | 65.3° |
| C14 | N | C9 | H10 | 61.8° | 173.4° |
| C14 | N | C9 | H9 | 178.4° | 66.2° |
| N | C14 | H17 | H18 | 120.0° | 120.5° |
| H5 | C4 | C5 | H6 | 0.1° | 0.1° |
| H11 | C10 | C11 | H13 | 53.7° | 178.6° |
| H11 | C10 | C11 | H14 | 65.5° | 61.5° |
| H11 | C10 | C9 | H10 | 53.2° | 54.4° |
| H11 | C10 | C9 | H9 | 66.6° | 174.7° |
| H12 | C10 | C11 | H13 | 173.3° | 61.3° |
| H12 | C10 | C11 | H14 | 54.0° | 58.6° |
| H12 | C10 | C9 | H10 | 172.8° | 65.6° |
| H12 | C10 | C9 | H9 | 52.9° | 54.7° |
| H | C12 | C11 | H13 | 178.5° | 178.7° |
| H | C12 | C11 | H14 | 59.3° | 61.4° |
| H | C12 | C14 | H17 | 179.0° | 174.9° |
| H | C12 | C14 | H18 | 61.0° | 54.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
