A1BS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C13 | sing | 1.43Å | 1.34Å | |
| F | C13 | sing | 1.40Å | 1.34Å | |
| C13 | F1 | sing | 1.40Å | 1.33Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 116.3° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 120.8° | 120.0° |
| C | C1 | C2 | 111.7° | 109.5° |
| C | C1 | C14 | 112.3° | 109.4° |
| C | C1 | H | 107.8° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C2 | C1 | C14 | 109.6° | 109.2° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C2 | C1 | H | 107.5° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C3 | C4 | N1 | 111.3° | 108.8° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.7° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 124.9° | 120.7° |
| C4 | N1 | C14 | 114.0° | 118.7° |
| N1 | C4 | H7 | 109.0° | 109.6° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C5 | O1 | 122.0° | 120.1° |
| N1 | C5 | C6 | 116.1° | 120.0° |
| C5 | N1 | C14 | 121.0° | 120.6° |
| O1 | C5 | C6 | 121.9° | 120.0° |
| C5 | C6 | C7 | 113.5° | 109.5° |
| C5 | C6 | H10 | 108.4° | 109.5° |
| C5 | C6 | H9 | 108.4° | 109.5° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C6 | C7 | C12 | 120.8° | 120.0° |
| C7 | C6 | H10 | 108.4° | 109.5° |
| C7 | C6 | H9 | 108.4° | 109.5° |
| C7 | C8 | C9 | 121.0° | 120.1° |
| C8 | C7 | C12 | 118.1° | 119.9° |
| C7 | C8 | H11 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C9 | C8 | H11 | 119.5° | 119.9° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C9 | C10 | H13 | 119.8° | 119.9° |
| C10 | C9 | H12 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C11 | C10 | H13 | 119.8° | 120.0° |
| C10 | C11 | H14 | 120.3° | 120.1° |
| C11 | C12 | C7 | 121.0° | 119.9° |
| C11 | C12 | O2 | 124.0° | 120.0° |
| C12 | C11 | H14 | 120.3° | 120.0° |
| C7 | C12 | O2 | 114.9° | 120.1° |
| C12 | O2 | C13 | 125.3° | 117.0° |
| O2 | C13 | F | 98.1° | 109.5° |
| O2 | C13 | F1 | 110.0° | 109.4° |
| O2 | C13 | H15 | 118.0° | 109.5° |
| F | C13 | F1 | 89.4° | 109.5° |
| F | C13 | H15 | 118.0° | 109.5° |
| F1 | C13 | H15 | 118.2° | 109.4° |
| N1 | C14 | C1 | 109.5° | 108.6° |
| N1 | C14 | H17 | 109.5° | 109.6° |
| N1 | C14 | H16 | 109.5° | 109.6° |
| C1 | C14 | H17 | 109.4° | 109.6° |
| C1 | C14 | H16 | 109.5° | 109.8° |
| C14 | C1 | H | 107.6° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H17 | C14 | H16 | 109.5° | 109.5° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.6° | 179.9° |
| N | C | C1 | C2 | 64.7° | 180.0° |
| N | C | C1 | C14 | 59.0° | 60.4° |
| N | C | C1 | H | 177.3° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 115.7° | 0.0° |
| O | C | C1 | C14 | 120.7° | 119.7° |
| O | C | C1 | H | 2.3° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C14 | 125.2° | 119.8° |
| C | C1 | C2 | H | 118.1° | 120.1° |
| C | C1 | C2 | C3 | 179.9° | 178.7° |
| C | C1 | C14 | N1 | 177.9° | 174.7° |
| C | C1 | C14 | H | 118.5° | 120.2° |
| C | C1 | C2 | H4 | 59.6° | 61.3° |
| C | C1 | C2 | H3 | 59.8° | 58.7° |
| C | C1 | C14 | H17 | 57.9° | 65.6° |
| C | C1 | C14 | H16 | 62.1° | 54.9° |
| C1 | C | N | H1 | 179.6° | 0.1° |
| C1 | C | N | H2 | 0.4° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 52.2° | 61.3° |
| C2 | C1 | C14 | N1 | 57.3° | 54.9° |
| C2 | C1 | C14 | H | 116.7° | 120.0° |
| C1 | C2 | C3 | H6 | 68.1° | 178.7° |
| C1 | C2 | C3 | H5 | 172.4° | 58.6° |
| C1 | C2 | H4 | H3 | 119.0° | 120.0° |
| C2 | C1 | C14 | H17 | 177.3° | 174.6° |
| C2 | C1 | C14 | H16 | 62.7° | 65.0° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 51.6° | 54.6° |
| C3 | C2 | C1 | C14 | 55.0° | 61.5° |
| C2 | C3 | C4 | H7 | 171.9° | 65.2° |
| C2 | C3 | C4 | H8 | 68.6° | 174.5° |
| C2 | C3 | H6 | H5 | 119.2° | 120.1° |
| C3 | C2 | H4 | H3 | 119.1° | 120.0° |
| C3 | C2 | C1 | H | 61.8° | 58.6° |
| C3 | C4 | N1 | H7 | 120.3° | 119.7° |
| C3 | C4 | N1 | H8 | 120.3° | 119.9° |
| C3 | C4 | N1 | C5 | 125.0° | 126.4° |
| C3 | C4 | N1 | C14 | 56.9° | 53.8° |
| C3 | C4 | H7 | H8 | 119.2° | 120.4° |
| C4 | C3 | H6 | H5 | 119.2° | 120.0° |
| C4 | C3 | C2 | H4 | 172.4° | 58.7° |
| C4 | C3 | C2 | H3 | 68.1° | 178.6° |
| C4 | N1 | C5 | C14 | 178.0° | 179.7° |
| C4 | N1 | C5 | O1 | 176.2° | 180.0° |
| C4 | N1 | C5 | C6 | 2.2° | 0.0° |
| C4 | N1 | C14 | C1 | 59.6° | 53.9° |
| N1 | C4 | H7 | H8 | 119.2° | 120.3° |
| N1 | C4 | C3 | H6 | 68.6° | 174.6° |
| N1 | C4 | C3 | H5 | 171.9° | 65.3° |
| C4 | N1 | C14 | H17 | 179.6° | 173.7° |
| C4 | N1 | C14 | H16 | 60.4° | 66.1° |
| N1 | C5 | O1 | C6 | 178.3° | 180.0° |
| N1 | C5 | C6 | C7 | 178.0° | 180.0° |
| C5 | N1 | C14 | C1 | 122.2° | 126.3° |
| C5 | N1 | C4 | H7 | 4.8° | 113.8° |
| C5 | N1 | C4 | H8 | 114.7° | 6.5° |
| N1 | C5 | C6 | H10 | 61.4° | 60.0° |
| N1 | C5 | C6 | H9 | 57.4° | 60.0° |
| C5 | N1 | C14 | H17 | 2.2° | 6.6° |
| C5 | N1 | C14 | H16 | 117.8° | 113.7° |
| O1 | C5 | C6 | C7 | 0.4° | 0.1° |
| O1 | C5 | N1 | C14 | 1.7° | 0.3° |
| O1 | C5 | C6 | H10 | 120.2° | 120.0° |
| O1 | C5 | C6 | H9 | 121.0° | 120.0° |
| C5 | C6 | C7 | H10 | 120.6° | 120.1° |
| C5 | C6 | C7 | H9 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 106.0° | 95.0° |
| C5 | C6 | C7 | C12 | 77.4° | 84.7° |
| C6 | C5 | N1 | C14 | 179.8° | 179.7° |
| C5 | C6 | H10 | H9 | 118.1° | 120.0° |
| C6 | C7 | C8 | C12 | 176.7° | 179.7° |
| C6 | C7 | C8 | C9 | 177.0° | 180.0° |
| C6 | C7 | C12 | C11 | 176.4° | 180.0° |
| C6 | C7 | C12 | O2 | 6.6° | 0.0° |
| C7 | C6 | H10 | H9 | 118.2° | 120.0° |
| C6 | C7 | C8 | H11 | 3.0° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| C8 | C7 | C12 | C11 | 0.3° | 0.3° |
| C8 | C7 | C12 | O2 | 176.6° | 179.8° |
| C8 | C7 | C6 | H10 | 133.4° | 145.0° |
| C8 | C7 | C6 | H9 | 14.6° | 25.0° |
| C7 | C8 | C9 | H12 | 179.6° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C9 | C8 | C7 | C12 | 0.3° | 0.3° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.6° | 0.2° |
| C10 | C9 | C8 | H11 | 179.5° | 180.0° |
| C9 | C10 | C11 | H14 | 179.4° | 179.9° |
| C10 | C11 | C12 | H14 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 0.7° | 0.0° |
| C10 | C11 | C12 | O2 | 175.9° | 180.0° |
| C11 | C10 | C9 | H12 | 180.0° | 179.7° |
| C11 | C12 | C7 | O2 | 176.9° | 179.9° |
| C11 | C12 | O2 | C13 | 43.3° | 0.1° |
| C12 | C11 | C10 | H13 | 179.5° | 180.0° |
| C7 | C12 | O2 | C13 | 139.9° | 180.0° |
| C12 | C7 | C6 | H10 | 43.2° | 35.3° |
| C12 | C7 | C6 | H9 | 162.0° | 155.3° |
| C12 | C7 | C8 | H11 | 179.7° | 179.7° |
| C7 | C12 | C11 | H14 | 179.3° | 179.7° |
| C12 | O2 | C13 | F | 163.8° | 60.0° |
| C12 | O2 | C13 | F1 | 71.4° | 60.0° |
| C12 | O2 | C13 | H15 | 68.4° | 180.0° |
| O2 | C12 | C11 | H14 | 4.1° | 0.3° |
| O2 | C13 | F | F1 | 110.2° | 120.0° |
| O2 | C13 | F | H15 | 127.8° | 120.0° |
| O2 | C13 | F1 | H15 | 139.8° | 120.0° |
| F | C13 | F1 | H15 | 121.8° | 120.0° |
| N1 | C14 | C1 | H17 | 120.0° | 119.7° |
| N1 | C14 | C1 | H16 | 120.0° | 119.8° |
| C14 | N1 | C4 | H7 | 177.1° | 65.9° |
| C14 | N1 | C4 | H8 | 63.4° | 173.8° |
| N1 | C14 | H17 | H16 | 120.0° | 120.3° |
| N1 | C14 | C1 | H | 59.4° | 65.1° |
| C14 | C1 | C2 | H4 | 175.3° | 58.6° |
| C14 | C1 | C2 | H3 | 65.4° | 178.5° |
| C1 | C14 | H17 | H16 | 120.0° | 120.6° |
| H7 | C4 | C3 | H6 | 51.6° | 54.9° |
| H7 | C4 | C3 | H5 | 67.9° | 174.9° |
| H8 | C4 | C3 | H6 | 171.1° | 65.5° |
| H8 | C4 | C3 | H5 | 51.6° | 54.5° |
| H11 | C8 | C9 | H12 | 0.5° | 0.1° |
| H13 | C10 | C11 | H14 | 0.6° | 0.3° |
| H13 | C10 | C9 | H12 | 0.0° | 0.1° |
| H6 | C3 | C2 | H4 | 52.2° | 61.3° |
| H6 | C3 | C2 | H3 | 171.6° | 58.6° |
| H5 | C3 | C2 | H4 | 67.3° | 178.6° |
| H5 | C3 | C2 | H3 | 52.1° | 61.4° |
| H4 | C2 | C1 | H | 58.5° | 178.6° |
| H3 | C2 | C1 | H | 177.9° | 61.4° |
| H17 | C14 | C1 | H | 60.6° | 54.6° |
| H16 | C14 | C1 | H | 179.4° | 175.0° |
