A1BQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| N | C2 | sing | 1.35Å | 1.36Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | F | sing | 1.35Å | 1.36Å | |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.9° | 109.5° |
| C | C1 | C9 | 116.0° | 109.5° |
| C | C1 | H | 107.0° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C2 | O | 120.3° | 120.0° |
| C1 | C2 | N | 118.0° | 120.0° |
| C2 | C1 | C9 | 109.1° | 109.4° |
| C2 | C1 | H | 107.3° | 109.5° |
| O | C2 | N | 121.6° | 120.0° |
| C2 | N | C3 | 125.8° | 120.7° |
| C2 | N | C8 | 120.7° | 120.6° |
| N | C3 | C4 | 111.5° | 108.8° |
| C3 | N | C8 | 113.4° | 118.7° |
| N | C3 | H6 | 108.9° | 109.5° |
| N | C3 | H5 | 109.0° | 109.6° |
| C3 | C4 | C5 | 111.0° | 109.3° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.6° |
| C4 | C3 | H5 | 108.9° | 109.6° |
| C4 | C5 | C6 | 111.8° | 109.6° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C4 | C5 | H9 | 108.9° | 109.5° |
| C4 | C5 | H10 | 108.9° | 109.4° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C5 | C6 | C8 | 109.7° | 109.3° |
| C6 | C5 | H9 | 108.9° | 109.4° |
| C6 | C5 | H10 | 108.9° | 109.5° |
| C5 | C6 | H1 | 108.9° | 109.5° |
| C6 | C7 | N1 | 116.1° | 120.0° |
| C6 | C7 | O1 | 121.0° | 120.0° |
| C7 | C6 | C8 | 108.5° | 109.5° |
| C7 | C6 | H1 | 109.1° | 109.6° |
| N1 | C7 | O1 | 123.0° | 120.0° |
| C7 | N1 | H12 | 120.0° | 120.0° |
| C7 | N1 | H11 | 120.0° | 120.1° |
| C6 | C8 | N | 110.0° | 108.8° |
| C8 | C6 | H1 | 109.0° | 109.5° |
| C6 | C8 | H13 | 109.3° | 109.6° |
| C6 | C8 | H14 | 109.4° | 109.6° |
| N | C8 | H13 | 109.4° | 109.6° |
| N | C8 | H14 | 109.3° | 109.6° |
| C1 | C9 | C10 | 123.5° | 120.4° |
| C1 | C9 | C13 | 119.1° | 120.4° |
| C9 | C1 | H | 107.2° | 109.5° |
| C9 | C10 | N2 | 124.1° | 120.8° |
| C10 | C9 | C13 | 117.1° | 119.2° |
| C9 | C10 | H15 | 117.9° | 119.6° |
| C10 | N2 | C11 | 117.6° | 121.8° |
| N2 | C10 | H15 | 117.9° | 119.6° |
| N2 | C11 | C12 | 121.4° | 120.7° |
| N2 | C11 | H16 | 119.3° | 119.6° |
| C11 | C12 | F | 119.7° | 120.4° |
| C11 | C12 | C13 | 121.3° | 119.1° |
| C12 | C11 | H16 | 119.3° | 119.7° |
| F | C12 | C13 | 119.0° | 120.4° |
| C12 | C13 | C9 | 118.5° | 118.4° |
| C12 | C13 | H17 | 120.8° | 120.8° |
| C9 | C13 | H17 | 120.7° | 120.8° |
| H12 | N1 | H11 | 120.0° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.7° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 128.1° | 120.0° |
| C | C1 | C2 | H | 116.0° | 120.0° |
| C | C1 | C2 | O | 89.1° | 26.9° |
| C | C1 | C2 | N | 92.1° | 153.1° |
| C | C1 | C9 | H | 119.5° | 120.1° |
| C | C1 | C9 | C10 | 11.3° | 59.9° |
| C | C1 | C9 | C13 | 176.4° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | O | N | 178.7° | 180.0° |
| C1 | C2 | N | C3 | 1.0° | 5.4° |
| C1 | C2 | N | C8 | 177.0° | 174.6° |
| C2 | C1 | C9 | H | 115.8° | 120.0° |
| C2 | C1 | C9 | C10 | 113.3° | 60.0° |
| C2 | C1 | C9 | C13 | 58.9° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 64.8° |
| C2 | C1 | C | H3 | 60.0° | 55.2° |
| C2 | C1 | C | H4 | 60.0° | 175.2° |
| O | C2 | N | C3 | 179.7° | 174.6° |
| O | C2 | N | C8 | 4.2° | 5.4° |
| O | C2 | C1 | C9 | 39.0° | 93.0° |
| O | C2 | C1 | H | 154.8° | 147.0° |
| C2 | N | C3 | C8 | 176.3° | 180.0° |
| C2 | N | C3 | C4 | 126.5° | 126.3° |
| C2 | N | C8 | C6 | 124.2° | 126.4° |
| N | C2 | C1 | C9 | 139.7° | 87.0° |
| C2 | N | C8 | H13 | 115.8° | 113.9° |
| C2 | N | C8 | H14 | 4.0° | 6.6° |
| N | C2 | C1 | H | 23.9° | 33.0° |
| C2 | N | C3 | H6 | 113.1° | 6.6° |
| C2 | N | C3 | H5 | 6.2° | 113.8° |
| N | C3 | C4 | H6 | 120.3° | 119.7° |
| N | C3 | C4 | H5 | 120.3° | 119.8° |
| N | C3 | C4 | C5 | 52.2° | 54.7° |
| C3 | N | C8 | C6 | 59.3° | 53.6° |
| N | C3 | C4 | H7 | 172.5° | 65.3° |
| N | C3 | C4 | H8 | 68.0° | 174.6° |
| C3 | N | C8 | H13 | 60.7° | 66.2° |
| C3 | N | C8 | H14 | 179.4° | 173.4° |
| N | C3 | H6 | H5 | 119.1° | 120.3° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | H8 | 120.2° | 119.9° |
| C3 | C4 | C5 | C6 | 52.1° | 61.4° |
| C4 | C3 | N | C8 | 57.2° | 53.6° |
| C3 | C4 | H7 | H8 | 119.3° | 120.1° |
| C3 | C4 | C5 | H9 | 68.3° | 58.6° |
| C3 | C4 | C5 | H10 | 172.4° | 178.6° |
| C4 | C3 | H6 | H5 | 119.1° | 120.4° |
| C4 | C5 | C6 | H9 | 120.3° | 120.1° |
| C4 | C5 | C6 | H10 | 120.3° | 120.0° |
| C4 | C5 | C6 | C7 | 174.6° | 178.7° |
| C4 | C5 | C6 | C8 | 54.3° | 61.4° |
| C5 | C4 | H7 | H8 | 119.3° | 120.1° |
| C4 | C5 | H9 | H10 | 119.0° | 119.9° |
| C4 | C5 | C6 | H1 | 64.9° | 58.6° |
| C5 | C4 | C3 | H6 | 68.1° | 174.4° |
| C5 | C4 | C3 | H5 | 172.5° | 65.1° |
| C5 | C6 | C7 | C8 | 121.0° | 119.8° |
| C5 | C6 | C7 | H1 | 120.4° | 120.1° |
| C5 | C6 | C7 | N1 | 57.2° | 60.0° |
| C5 | C6 | C7 | O1 | 124.2° | 120.0° |
| C5 | C6 | C8 | H1 | 119.1° | 119.9° |
| C5 | C6 | C8 | N | 56.8° | 54.6° |
| C6 | C5 | C4 | H7 | 172.3° | 58.6° |
| C6 | C5 | C4 | H8 | 68.1° | 178.7° |
| C6 | C5 | H9 | H10 | 118.9° | 120.0° |
| C5 | C6 | C8 | H13 | 63.3° | 65.2° |
| C5 | C6 | C8 | H14 | 176.9° | 174.4° |
| C6 | C7 | N1 | O1 | 178.6° | 180.0° |
| C7 | C6 | C8 | H1 | 118.7° | 120.1° |
| C7 | C6 | C8 | N | 178.9° | 174.6° |
| C6 | C7 | N1 | H12 | 178.6° | 0.0° |
| C6 | C7 | N1 | H11 | 1.4° | 179.7° |
| C7 | C6 | C5 | H9 | 54.2° | 61.2° |
| C7 | C6 | C5 | H10 | 65.1° | 58.7° |
| C7 | C6 | C8 | H13 | 58.8° | 54.8° |
| C7 | C6 | C8 | H14 | 61.0° | 65.6° |
| N1 | C7 | C6 | C8 | 63.8° | 179.9° |
| C7 | N1 | H12 | H11 | 180.0° | 179.7° |
| N1 | C7 | C6 | H1 | 177.6° | 60.1° |
| O1 | C7 | C6 | C8 | 114.8° | 0.2° |
| O1 | C7 | N1 | H12 | 0.0° | 180.0° |
| O1 | C7 | N1 | H11 | 180.0° | 0.3° |
| O1 | C7 | C6 | H1 | 3.8° | 119.9° |
| C6 | C8 | N | H13 | 120.1° | 119.8° |
| C6 | C8 | N | H14 | 120.1° | 119.8° |
| C8 | C6 | C5 | H9 | 66.1° | 58.7° |
| C8 | C6 | C5 | H10 | 174.6° | 178.6° |
| C6 | C8 | H13 | H14 | 119.8° | 120.3° |
| N | C8 | C6 | H1 | 62.4° | 65.3° |
| N | C8 | H13 | H14 | 119.8° | 120.4° |
| C8 | N | C3 | H6 | 63.2° | 173.4° |
| C8 | N | C3 | H5 | 177.5° | 66.2° |
| C1 | C9 | C10 | C13 | 172.4° | 180.0° |
| C1 | C9 | C10 | N2 | 170.9° | 180.0° |
| C1 | C9 | C13 | C12 | 170.9° | 180.0° |
| C1 | C9 | C10 | H15 | 9.1° | 0.3° |
| C1 | C9 | C13 | H17 | 9.1° | 0.2° |
| C9 | C1 | C | H2 | 55.8° | 175.2° |
| C9 | C1 | C | H3 | 175.8° | 64.7° |
| C9 | C1 | C | H4 | 64.3° | 55.3° |
| C9 | C10 | N2 | H15 | 180.0° | 179.8° |
| C9 | C10 | N2 | C11 | 0.2° | 0.3° |
| C10 | C9 | C13 | C12 | 1.9° | 0.0° |
| C10 | C9 | C13 | H17 | 178.1° | 179.8° |
| C10 | C9 | C1 | H | 130.8° | 180.0° |
| C10 | N2 | C11 | C12 | 0.8° | 0.6° |
| N2 | C10 | C9 | C13 | 1.6° | 0.0° |
| C10 | N2 | C11 | H16 | 179.2° | 180.0° |
| N2 | C11 | C12 | H16 | 180.0° | 179.4° |
| N2 | C11 | C12 | F | 179.5° | 179.5° |
| N2 | C11 | C12 | C13 | 0.3° | 0.6° |
| C11 | N2 | C10 | H15 | 179.8° | 179.9° |
| C11 | C12 | F | C13 | 179.9° | 179.9° |
| C11 | C12 | C13 | C9 | 1.0° | 0.3° |
| C11 | C12 | C13 | H17 | 178.9° | 179.9° |
| F | C12 | C13 | C9 | 179.1° | 179.8° |
| F | C12 | C13 | H17 | 0.9° | 0.0° |
| F | C12 | C11 | H16 | 0.5° | 0.1° |
| C12 | C13 | C9 | H17 | 180.0° | 179.8° |
| C13 | C12 | C11 | H16 | 179.6° | 180.0° |
| C13 | C9 | C10 | H15 | 178.4° | 179.8° |
| C13 | C9 | C1 | H | 56.9° | 0.0° |
| H7 | C4 | C5 | H9 | 52.0° | 178.6° |
| H7 | C4 | C5 | H10 | 67.4° | 61.4° |
| H7 | C4 | C3 | H6 | 52.2° | 54.4° |
| H7 | C4 | C3 | H5 | 67.2° | 174.9° |
| H8 | C4 | C5 | H9 | 171.5° | 61.3° |
| H8 | C4 | C5 | H10 | 52.2° | 58.6° |
| H8 | C4 | C3 | H6 | 171.7° | 65.7° |
| H8 | C4 | C3 | H5 | 52.3° | 54.8° |
| H9 | C5 | C6 | H1 | 174.8° | 178.6° |
| H10 | C5 | C6 | H1 | 55.4° | 61.4° |
| H1 | C6 | C8 | H13 | 177.6° | 174.9° |
| H1 | C6 | C8 | H14 | 57.7° | 54.5° |
| H | C1 | C | H2 | 63.8° | 55.2° |
| H | C1 | C | H3 | 56.2° | 175.2° |
| H | C1 | C | H4 | 176.2° | 64.7° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
