A1BQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.54Å | 1.57Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.73Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C13 | sing | 1.52Å | 1.52Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.1° |
| N | C | C1 | 115.8° | 120.0° |
| C | N | H2 | 120.0° | 120.1° |
| C | N | H3 | 120.0° | 119.9° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | C14 | 113.2° | 109.4° |
| C | C1 | H | 107.4° | 109.5° |
| C1 | C2 | C3 | 111.4° | 109.6° |
| C2 | C1 | C14 | 109.6° | 109.2° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C2 | C1 | H | 107.2° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.3° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C4 | N1 | 111.5° | 108.7° |
| C3 | C4 | H8 | 109.0° | 109.6° |
| C3 | C4 | H9 | 108.9° | 109.7° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | N1 | C5 | 124.5° | 120.6° |
| C4 | N1 | C14 | 114.6° | 118.8° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C4 | H9 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.6° | 120.0° |
| N1 | C5 | C6 | 118.4° | 120.0° |
| C5 | N1 | C14 | 120.7° | 120.7° |
| O1 | C5 | C6 | 120.0° | 120.0° |
| C5 | C6 | C7 | 116.7° | 113.6° |
| C5 | C6 | C13 | 110.4° | 113.6° |
| C5 | C6 | H1 | 113.6° | 112.9° |
| C6 | C7 | C8 | 86.3° | 87.2° |
| C7 | C6 | C13 | 86.7° | 87.2° |
| C7 | C6 | H1 | 112.9° | 113.5° |
| C6 | C7 | H10 | 114.9° | 113.6° |
| C6 | C7 | H11 | 114.9° | 113.6° |
| C7 | C8 | C9 | 144.9° | 147.5° |
| C7 | C8 | C13 | 93.6° | 92.7° |
| C8 | C7 | H10 | 114.9° | 113.6° |
| C8 | C7 | H11 | 114.9° | 113.6° |
| C8 | C9 | C10 | 119.8° | 120.4° |
| C9 | C8 | C13 | 121.4° | 119.7° |
| C8 | C9 | H12 | 120.1° | 119.8° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H13 | 120.1° | 120.1° |
| C10 | C9 | H12 | 120.1° | 119.8° |
| C10 | C11 | C12 | 119.2° | 119.9° |
| C11 | C10 | H13 | 120.1° | 120.0° |
| C10 | C11 | H14 | 120.4° | 120.1° |
| C11 | C12 | CL | 118.3° | 119.9° |
| C11 | C12 | C13 | 121.9° | 120.3° |
| C12 | C11 | H14 | 120.4° | 120.0° |
| CL | C12 | C13 | 119.8° | 119.8° |
| C12 | C13 | C8 | 117.8° | 119.7° |
| C12 | C13 | C6 | 148.9° | 147.5° |
| C8 | C13 | C6 | 93.3° | 92.8° |
| C13 | C6 | H1 | 113.7° | 113.7° |
| N1 | C14 | C1 | 111.1° | 108.5° |
| N1 | C14 | H16 | 109.0° | 109.6° |
| N1 | C14 | H15 | 109.1° | 109.6° |
| C1 | C14 | H16 | 109.1° | 109.7° |
| C1 | C14 | H15 | 109.0° | 109.8° |
| C14 | C1 | H | 107.3° | 109.7° |
| H8 | C4 | H9 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 112.9° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.4° | 109.4° |
| H16 | C14 | H15 | 109.5° | 109.6° |
| H2 | N | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.9° | 180.0° |
| N | C | C1 | C2 | 116.5° | 60.0° |
| N | C | C1 | C14 | 119.2° | 179.7° |
| N | C | C1 | H | 0.9° | 60.1° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| O | C | C1 | C2 | 63.5° | 120.0° |
| O | C | C1 | C14 | 60.9° | 0.3° |
| O | C | C1 | H | 179.2° | 119.9° |
| O | C | N | H2 | 0.0° | 179.9° |
| O | C | N | H3 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 126.3° | 119.8° |
| C | C1 | C2 | H | 117.5° | 120.1° |
| C | C1 | C2 | C3 | 178.2° | 178.7° |
| C | C1 | C14 | N1 | 179.5° | 174.7° |
| C | C1 | C14 | H | 118.3° | 120.1° |
| C | C1 | C2 | H5 | 57.9° | 61.3° |
| C | C1 | C2 | H4 | 61.5° | 58.6° |
| C | C1 | C14 | H16 | 59.3° | 65.6° |
| C | C1 | C14 | H15 | 60.3° | 54.9° |
| C1 | C | N | H2 | 179.9° | 0.1° |
| C1 | C | N | H3 | 0.0° | 180.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.1° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 54.6° | 61.4° |
| C2 | C1 | C14 | N1 | 55.0° | 54.9° |
| C2 | C1 | C14 | H | 116.1° | 120.0° |
| C1 | C2 | C3 | H7 | 65.6° | 178.6° |
| C1 | C2 | C3 | H6 | 174.8° | 58.5° |
| C1 | C2 | H5 | H4 | 119.1° | 120.0° |
| C2 | C1 | C14 | H16 | 175.2° | 174.5° |
| C2 | C1 | C14 | H15 | 65.3° | 64.9° |
| C2 | C3 | C4 | H7 | 120.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 52.7° | 54.6° |
| C3 | C2 | C1 | C14 | 55.4° | 61.5° |
| C2 | C3 | C4 | H8 | 173.0° | 65.2° |
| C2 | C3 | C4 | H9 | 67.6° | 174.5° |
| C2 | C3 | H7 | H6 | 119.4° | 120.1° |
| C3 | C2 | H5 | H4 | 119.1° | 119.9° |
| C3 | C2 | C1 | H | 60.8° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.8° |
| C3 | C4 | N1 | H9 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 130.8° | 126.4° |
| C3 | C4 | N1 | C14 | 54.5° | 53.9° |
| C3 | C4 | H8 | H9 | 119.1° | 120.4° |
| C4 | C3 | H7 | H6 | 119.4° | 120.0° |
| C4 | C3 | C2 | H5 | 175.0° | 58.7° |
| C4 | C3 | C2 | H4 | 65.7° | 178.6° |
| C4 | N1 | C5 | C14 | 174.3° | 179.7° |
| C4 | N1 | C5 | O1 | 172.4° | 174.7° |
| C4 | N1 | C5 | C6 | 6.4° | 5.4° |
| C4 | N1 | C14 | C1 | 55.8° | 54.0° |
| N1 | C4 | H8 | H9 | 119.1° | 120.3° |
| N1 | C4 | C3 | H7 | 67.5° | 174.6° |
| N1 | C4 | C3 | H6 | 172.9° | 65.3° |
| C4 | N1 | C14 | H16 | 176.1° | 173.7° |
| C4 | N1 | C14 | H15 | 64.4° | 66.0° |
| N1 | C5 | O1 | C6 | 178.8° | 180.0° |
| N1 | C5 | C6 | C7 | 101.8° | 94.7° |
| N1 | C5 | C6 | C13 | 161.4° | 167.7° |
| C5 | N1 | C14 | C1 | 129.3° | 126.4° |
| C5 | N1 | C4 | H8 | 10.5° | 113.8° |
| C5 | N1 | C4 | H9 | 108.9° | 6.5° |
| N1 | C5 | C6 | H1 | 32.3° | 36.4° |
| C5 | N1 | C14 | H16 | 9.1° | 6.7° |
| C5 | N1 | C14 | H15 | 110.4° | 113.7° |
| O1 | C5 | C6 | C7 | 77.0° | 85.3° |
| O1 | C5 | C6 | C13 | 19.8° | 12.3° |
| O1 | C5 | N1 | C14 | 1.9° | 5.0° |
| O1 | C5 | C6 | H1 | 148.9° | 143.6° |
| C5 | C6 | C7 | C13 | 111.2° | 114.6° |
| C5 | C6 | C7 | H1 | 134.4° | 130.8° |
| C5 | C6 | C7 | C8 | 113.3° | 114.6° |
| C5 | C6 | C13 | C12 | 59.4° | 65.4° |
| C5 | C6 | C13 | C8 | 119.6° | 114.6° |
| C5 | C6 | C13 | H1 | 129.0° | 130.9° |
| C6 | C5 | N1 | C14 | 179.3° | 175.0° |
| C5 | C6 | C7 | H10 | 130.9° | 130.9° |
| C5 | C6 | C7 | H11 | 2.5° | 0.0° |
| C6 | C7 | C8 | H10 | 115.8° | 114.6° |
| C6 | C7 | C8 | H11 | 115.8° | 114.6° |
| C6 | C7 | C8 | C9 | 179.2° | 180.0° |
| C7 | C6 | C13 | C12 | 176.7° | 180.0° |
| C7 | C6 | C13 | C8 | 2.3° | 0.0° |
| C7 | C6 | C13 | H1 | 113.6° | 114.5° |
| C6 | C7 | H10 | H11 | 131.1° | 131.2° |
| C7 | C8 | C9 | C13 | 176.4° | 180.0° |
| C7 | C8 | C9 | C10 | 175.1° | 179.9° |
| C7 | C8 | C13 | C12 | 177.1° | 180.0° |
| C8 | C7 | C6 | H1 | 112.3° | 114.7° |
| C8 | C7 | H10 | H11 | 131.0° | 131.2° |
| C7 | C8 | C9 | H12 | 4.9° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C13 | C12 | 0.8° | 0.0° |
| C9 | C8 | C13 | C6 | 179.8° | 180.0° |
| C9 | C8 | C7 | H10 | 65.0° | 65.4° |
| C9 | C8 | C7 | H11 | 63.3° | 65.4° |
| C8 | C9 | C10 | H13 | 179.5° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C9 | C8 | C13 | 1.2° | 0.0° |
| C9 | C10 | C11 | H14 | 179.4° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | CL | 178.3° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C9 | H12 | 179.4° | 180.0° |
| C11 | C12 | CL | C13 | 179.3° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.0° |
| C11 | C12 | C13 | C6 | 178.6° | 180.0° |
| C12 | C11 | C10 | H13 | 179.5° | 180.0° |
| CL | C12 | C13 | C8 | 178.9° | 180.0° |
| CL | C12 | C13 | C6 | 2.2° | 0.0° |
| CL | C12 | C11 | H14 | 1.7° | 0.0° |
| C12 | C13 | C8 | C6 | 179.4° | 180.0° |
| C12 | C13 | C6 | H1 | 69.6° | 65.5° |
| C13 | C12 | C11 | H14 | 179.0° | 180.0° |
| C8 | C13 | C6 | H1 | 111.4° | 114.5° |
| C13 | C8 | C7 | H10 | 118.1° | 114.6° |
| C13 | C8 | C7 | H11 | 113.6° | 114.6° |
| C13 | C8 | C9 | H12 | 178.7° | 180.0° |
| C13 | C6 | C7 | H10 | 117.9° | 114.6° |
| C13 | C6 | C7 | H11 | 113.7° | 114.6° |
| N1 | C14 | C1 | H16 | 120.2° | 119.7° |
| N1 | C14 | C1 | H15 | 120.2° | 119.8° |
| C14 | N1 | C4 | H8 | 174.8° | 65.9° |
| C14 | N1 | C4 | H9 | 65.7° | 173.8° |
| N1 | C14 | H16 | H15 | 119.3° | 120.3° |
| N1 | C14 | C1 | H | 61.2° | 65.1° |
| C14 | C1 | C2 | H5 | 175.7° | 58.5° |
| C14 | C1 | C2 | H4 | 64.9° | 178.4° |
| C1 | C14 | H16 | H15 | 119.2° | 120.7° |
| H8 | C4 | C3 | H7 | 52.8° | 54.8° |
| H8 | C4 | C3 | H6 | 66.8° | 174.9° |
| H9 | C4 | C3 | H7 | 172.2° | 65.6° |
| H9 | C4 | C3 | H6 | 52.6° | 54.5° |
| H1 | C6 | C7 | H10 | 3.5° | 0.1° |
| H1 | C6 | C7 | H11 | 131.9° | 130.8° |
| H13 | C10 | C11 | H14 | 0.6° | 0.0° |
| H13 | C10 | C9 | H12 | 0.6° | 0.0° |
| H7 | C3 | C2 | H5 | 54.8° | 61.3° |
| H7 | C3 | C2 | H4 | 174.1° | 58.6° |
| H6 | C3 | C2 | H5 | 64.9° | 178.6° |
| H6 | C3 | C2 | H4 | 54.5° | 61.5° |
| H5 | C2 | C1 | H | 59.5° | 178.6° |
| H4 | C2 | C1 | H | 178.9° | 61.4° |
| H16 | C14 | C1 | H | 59.1° | 54.5° |
| H15 | C14 | C1 | H | 178.6° | 175.0° |
