A1BS7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| F | C5 | sing | 1.40Å | 1.32Å | |
| F1 | C5 | sing | 1.40Å | 1.34Å | |
| F2 | C5 | sing | 1.40Å | 1.32Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.7° | 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 | 124.9° | 120.0° |
| O | C1 | C7 | 114.7° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C7 | 120.4° | 119.9° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.2° |
| C2 | C3 | H5 | 119.6° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | C6 | 119.6° | 120.2° |
| C4 | C3 | H5 | 119.6° | 119.9° |
| C4 | C5 | F | 112.0° | 109.5° |
| C4 | C5 | F1 | 113.3° | 109.5° |
| C4 | C5 | F2 | 113.2° | 109.5° |
| C5 | C4 | C6 | 119.7° | 119.9° |
| F | C5 | F1 | 107.7° | 109.5° |
| F | C5 | F2 | 106.1° | 109.4° |
| F1 | C5 | F2 | 104.0° | 109.4° |
| C4 | C6 | C7 | 120.3° | 120.0° |
| C4 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C1 | 119.3° | 119.8° |
| C6 | C7 | N | 123.1° | 120.1° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C1 | C7 | N | 117.6° | 120.1° |
| C7 | N | C8 | 125.4° | 120.0° |
| C7 | N | H7 | 117.3° | 120.0° |
| N | C8 | O1 | 122.3° | 120.0° |
| N | C8 | N1 | 116.0° | 120.0° |
| C8 | N | H7 | 117.3° | 120.0° |
| O1 | C8 | N1 | 121.6° | 120.0° |
| C8 | N1 | C9 | 125.3° | 120.7° |
| C8 | N1 | C14 | 119.4° | 120.6° |
| N1 | C9 | C10 | 111.8° | 108.8° |
| C9 | N1 | C14 | 115.2° | 118.7° |
| N1 | C9 | H9 | 108.9° | 109.6° |
| N1 | C9 | H8 | 108.9° | 109.5° |
| C9 | C10 | C11 | 110.3° | 109.3° |
| C9 | C10 | H10 | 109.3° | 109.5° |
| C9 | C10 | H11 | 109.3° | 109.5° |
| C10 | C9 | H9 | 108.9° | 109.6° |
| C10 | C9 | H8 | 108.9° | 109.6° |
| C10 | C11 | C12 | 110.6° | 109.5° |
| C11 | C10 | H10 | 109.3° | 109.5° |
| C11 | C10 | H11 | 109.2° | 109.5° |
| C10 | C11 | H12 | 109.2° | 109.5° |
| C10 | C11 | H13 | 109.2° | 109.5° |
| C11 | C12 | C13 | 111.9° | 109.5° |
| C11 | C12 | C14 | 107.5° | 109.4° |
| C11 | C12 | H | 108.5° | 109.5° |
| C12 | C11 | H12 | 109.2° | 109.4° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C12 | C13 | N2 | 115.9° | 120.0° |
| C12 | C13 | O2 | 121.0° | 120.0° |
| C13 | C12 | C14 | 111.5° | 109.5° |
| C13 | C12 | H | 108.7° | 109.5° |
| N2 | C13 | O2 | 123.1° | 120.0° |
| C13 | N2 | H15 | 120.0° | 120.0° |
| C13 | N2 | H14 | 120.0° | 120.0° |
| C12 | C14 | N1 | 110.2° | 108.7° |
| C14 | C12 | H | 108.6° | 109.5° |
| C12 | C14 | H16 | 109.3° | 109.6° |
| C12 | C14 | H17 | 109.3° | 109.6° |
| N1 | C14 | H16 | 109.3° | 109.6° |
| N1 | C14 | H17 | 109.3° | 109.6° |
| H10 | C10 | H11 | 109.5° | 109.6° |
| H15 | N2 | H14 | 120.0° | 120.1° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H9 | C9 | H8 | 109.5° | 109.7° |
| H16 | C14 | H17 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| 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 | 6.5° | 0.1° |
| C | O | C1 | C7 | 174.7° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 119.9° | 120.0° |
| O | C1 | C2 | C7 | 178.8° | 179.7° |
| O | C1 | C2 | C3 | 178.3° | 180.0° |
| O | C1 | C7 | C6 | 178.4° | 179.7° |
| O | C1 | C7 | N | 1.1° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 1.7° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.2° | 0.7° |
| C2 | C1 | C7 | C6 | 0.4° | 0.0° |
| C2 | C1 | C7 | N | 179.9° | 180.0° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 179.5° | 179.7° |
| C2 | C3 | C4 | C6 | 0.9° | 0.6° |
| C3 | C2 | C1 | C7 | 0.4° | 0.3° |
| C3 | C4 | C5 | C6 | 179.6° | 179.7° |
| C3 | C4 | C5 | F | 99.8° | 149.7° |
| C3 | C4 | C5 | F1 | 22.3° | 29.7° |
| C3 | C4 | C5 | F2 | 140.4° | 90.3° |
| C3 | C4 | C6 | C7 | 0.8° | 0.3° |
| C3 | C4 | C6 | H6 | 179.1° | 179.7° |
| C4 | C3 | C2 | H4 | 179.8° | 179.7° |
| C4 | C5 | F | F1 | 125.2° | 120.1° |
| C4 | C5 | F | F2 | 123.9° | 120.0° |
| C4 | C5 | F1 | F2 | 123.3° | 120.0° |
| C5 | C4 | C6 | C7 | 179.5° | 180.0° |
| C5 | C4 | C6 | H6 | 0.5° | 0.0° |
| C5 | C4 | C3 | H5 | 0.5° | 0.3° |
| F | C5 | F1 | F2 | 112.3° | 119.9° |
| F | C5 | C4 | C6 | 79.9° | 29.9° |
| F1 | C5 | C4 | C6 | 158.1° | 150.0° |
| F2 | C5 | C4 | C6 | 39.9° | 90.0° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C1 | 0.2° | 0.0° |
| C4 | C6 | C7 | N | 179.3° | 180.0° |
| C6 | C4 | C3 | H5 | 179.2° | 180.0° |
| C6 | C7 | C1 | N | 179.5° | 180.0° |
| C6 | C7 | N | C8 | 108.8° | 18.4° |
| C6 | C7 | N | H7 | 71.2° | 161.6° |
| C1 | C7 | N | C8 | 70.7° | 161.6° |
| C1 | C7 | C6 | H6 | 179.8° | 180.0° |
| C1 | C7 | N | H7 | 109.3° | 18.4° |
| C7 | C1 | C2 | H4 | 179.6° | 180.0° |
| C7 | N | C8 | H7 | 180.0° | 180.0° |
| C7 | N | C8 | O1 | 6.2° | 4.8° |
| C7 | N | C8 | N1 | 178.8° | 175.2° |
| N | C7 | C6 | H6 | 0.7° | 0.0° |
| N | C8 | O1 | N1 | 174.7° | 180.0° |
| N | C8 | N1 | C9 | 3.0° | 174.9° |
| N | C8 | N1 | C14 | 175.3° | 5.4° |
| O1 | C8 | N1 | C9 | 178.1° | 5.1° |
| O1 | C8 | N1 | C14 | 0.3° | 174.6° |
| O1 | C8 | N | H7 | 173.8° | 175.3° |
| C8 | N1 | C9 | C14 | 178.4° | 179.7° |
| C8 | N1 | C9 | C10 | 129.5° | 126.1° |
| C8 | N1 | C14 | C12 | 125.2° | 126.1° |
| C8 | N1 | C9 | H9 | 110.2° | 114.1° |
| C8 | N1 | C9 | H8 | 9.1° | 6.3° |
| C8 | N1 | C14 | H16 | 114.7° | 6.3° |
| C8 | N1 | C14 | H17 | 5.1° | 114.1° |
| N1 | C8 | N | H7 | 1.2° | 4.8° |
| N1 | C9 | C10 | H9 | 120.4° | 119.8° |
| N1 | C9 | C10 | H8 | 120.3° | 119.7° |
| N1 | C9 | C10 | C11 | 51.1° | 54.7° |
| C9 | N1 | C14 | C12 | 56.3° | 53.6° |
| N1 | C9 | C10 | H10 | 171.2° | 65.3° |
| N1 | C9 | C10 | H11 | 69.0° | 174.6° |
| N1 | C9 | H9 | H8 | 118.9° | 120.3° |
| C9 | N1 | C14 | H16 | 63.8° | 173.4° |
| C9 | N1 | C14 | H17 | 176.4° | 66.2° |
| C9 | C10 | C11 | H10 | 120.1° | 120.0° |
| C9 | C10 | C11 | H11 | 120.1° | 119.9° |
| C9 | C10 | C11 | C12 | 57.1° | 61.4° |
| C10 | C9 | N1 | C14 | 52.1° | 53.6° |
| C9 | C10 | H10 | H11 | 119.6° | 120.1° |
| C9 | C10 | C11 | H12 | 63.0° | 58.6° |
| C9 | C10 | C11 | H13 | 177.3° | 178.6° |
| C10 | C9 | H9 | H8 | 118.9° | 120.4° |
| C10 | C11 | C12 | H12 | 120.2° | 120.0° |
| C10 | C11 | C12 | H13 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 176.7° | 178.7° |
| C10 | C11 | C12 | C14 | 60.5° | 61.4° |
| C11 | C10 | H10 | H11 | 119.6° | 120.0° |
| C10 | C11 | C12 | H | 56.8° | 58.6° |
| C10 | C11 | H12 | H13 | 119.5° | 120.0° |
| C11 | C10 | C9 | H9 | 69.3° | 65.1° |
| C11 | C10 | C9 | H8 | 171.4° | 174.4° |
| C11 | C12 | C13 | C14 | 120.4° | 119.9° |
| C11 | C12 | C13 | H | 119.8° | 120.0° |
| C11 | C12 | C13 | N2 | 117.6° | 179.9° |
| C11 | C12 | C13 | O2 | 65.2° | 0.0° |
| C11 | C12 | C14 | H | 117.2° | 120.0° |
| C11 | C12 | C14 | N1 | 58.7° | 54.7° |
| C12 | C11 | C10 | H10 | 177.3° | 58.6° |
| C12 | C11 | C10 | H11 | 63.0° | 178.7° |
| C12 | C11 | H12 | H13 | 119.5° | 120.0° |
| C11 | C12 | C14 | H16 | 61.4° | 174.4° |
| C11 | C12 | C14 | H17 | 178.8° | 65.1° |
| C12 | C13 | N2 | O2 | 177.1° | 180.0° |
| C13 | C12 | C14 | H | 119.8° | 120.1° |
| C13 | C12 | C14 | N1 | 178.4° | 174.6° |
| C12 | C13 | N2 | H15 | 177.1° | 180.0° |
| C12 | C13 | N2 | H14 | 2.9° | 0.1° |
| C13 | C12 | C11 | H12 | 63.1° | 61.3° |
| C13 | C12 | C11 | H13 | 56.6° | 58.6° |
| C13 | C12 | C14 | H16 | 61.6° | 65.7° |
| C13 | C12 | C14 | H17 | 58.2° | 54.8° |
| N2 | C13 | C12 | C14 | 121.9° | 60.1° |
| C13 | N2 | H15 | H14 | 180.0° | 179.9° |
| N2 | C13 | C12 | H | 2.2° | 60.0° |
| O2 | C13 | C12 | C14 | 55.2° | 119.9° |
| O2 | C13 | N2 | H15 | 0.0° | 0.1° |
| O2 | C13 | N2 | H14 | 180.0° | 180.0° |
| O2 | C13 | C12 | H | 175.0° | 120.0° |
| C12 | C14 | N1 | H16 | 120.1° | 119.8° |
| C12 | C14 | N1 | H17 | 120.1° | 119.8° |
| C14 | C12 | C11 | H12 | 59.7° | 58.6° |
| C14 | C12 | C11 | H13 | 179.3° | 178.6° |
| C12 | C14 | H16 | H17 | 119.7° | 120.5° |
| N1 | C14 | C12 | H | 58.5° | 65.3° |
| C14 | N1 | C9 | H9 | 68.2° | 66.2° |
| C14 | N1 | C9 | H8 | 172.5° | 173.4° |
| N1 | C14 | H16 | H17 | 119.7° | 120.3° |
| H10 | C10 | C11 | H12 | 57.1° | 178.6° |
| H10 | C10 | C11 | H13 | 62.5° | 61.4° |
| H10 | C10 | C9 | H9 | 50.8° | 174.9° |
| H10 | C10 | C9 | H8 | 68.5° | 54.5° |
| H11 | C10 | C11 | H12 | 176.9° | 61.3° |
| H11 | C10 | C11 | H13 | 57.2° | 58.7° |
| H11 | C10 | C9 | H9 | 170.6° | 54.8° |
| H11 | C10 | C9 | H8 | 51.3° | 65.7° |
| H | C12 | C11 | H12 | 177.0° | 178.7° |
| H | C12 | C11 | H13 | 63.4° | 61.4° |
| H | C12 | C14 | H16 | 178.6° | 54.4° |
| H | C12 | C14 | H17 | 61.6° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.2° | 0.4° |
