A1BSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| 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 | 1.31Å | |
| F1 | C5 | sing | 1.40Å | 1.33Å | |
| F2 | C5 | sing | 1.40Å | 1.31Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N | sing | 1.35Å | 1.35Å | |
| N | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N1 | C14 | sing | 1.35Å | 1.32Å | |
| C14 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | 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 | |
| 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 | 118.0° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.7° | 120.1° |
| O | C1 | C7 | 114.8° | 120.1° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C1 | C7 | 120.3° | 119.9° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C3 | C2 | H4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C3 | C4 | C6 | 118.3° | 120.1° |
| C4 | C3 | H5 | 119.7° | 119.9° |
| C4 | C5 | F | 113.5° | 109.5° |
| C4 | C5 | F1 | 114.3° | 109.5° |
| C4 | C5 | F2 | 112.5° | 109.5° |
| C5 | C4 | C6 | 120.3° | 119.9° |
| F | C5 | F1 | 104.8° | 109.5° |
| F | C5 | F2 | 105.6° | 109.4° |
| F1 | C5 | F2 | 105.3° | 109.4° |
| C4 | C6 | C7 | 122.2° | 120.0° |
| C4 | C6 | H6 | 118.9° | 120.0° |
| C6 | C7 | C1 | 118.2° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.0° |
| C7 | C6 | H6 | 118.9° | 120.0° |
| C1 | C7 | C8 | 120.4° | 120.0° |
| C7 | C8 | C9 | 112.5° | 109.5° |
| C7 | C8 | H7 | 108.7° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| C8 | C9 | O1 | 121.9° | 120.0° |
| C8 | C9 | N | 116.0° | 120.0° |
| C9 | C8 | H7 | 108.7° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| O1 | C9 | N | 122.1° | 120.0° |
| C9 | N | C10 | 126.0° | 120.6° |
| C9 | N | C15 | 120.4° | 120.7° |
| N | C10 | C11 | 110.8° | 108.8° |
| C10 | N | C15 | 113.6° | 118.7° |
| N | C10 | H10 | 109.1° | 109.6° |
| N | C10 | H9 | 109.2° | 109.7° |
| C10 | C11 | C12 | 111.0° | 109.3° |
| C11 | C10 | H10 | 109.1° | 109.6° |
| C11 | C10 | H9 | 109.1° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C11 | C12 | C13 | 112.4° | 109.6° |
| C11 | C12 | H13 | 108.7° | 109.5° |
| C11 | C12 | H14 | 108.7° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C12 | C11 | H12 | 109.1° | 109.5° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C12 | C13 | C15 | 107.6° | 109.3° |
| C12 | C13 | H | 109.0° | 109.5° |
| C13 | C12 | H13 | 108.7° | 109.4° |
| C13 | C12 | H14 | 108.7° | 109.4° |
| C13 | C14 | N1 | 116.0° | 120.0° |
| C13 | C14 | O2 | 121.0° | 120.0° |
| C14 | C13 | C15 | 110.7° | 109.5° |
| C14 | C13 | H | 109.3° | 109.5° |
| N1 | C14 | O2 | 123.0° | 120.0° |
| C14 | N1 | H16 | 120.0° | 120.0° |
| C14 | N1 | H15 | 120.0° | 120.0° |
| C13 | C15 | N | 109.4° | 108.8° |
| C15 | C13 | H | 109.2° | 109.5° |
| C13 | C15 | H17 | 109.5° | 109.6° |
| C13 | C15 | H18 | 109.5° | 109.6° |
| N | C15 | H17 | 109.5° | 109.6° |
| N | C15 | H18 | 109.5° | 109.7° |
| H16 | N1 | H15 | 120.0° | 120.0° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C10 | H9 | 109.5° | 109.6° |
| H17 | C15 | H18 | 109.5° | 109.7° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 4.2° | 0.0° |
| C | O | C1 | C7 | 180.0° | 179.7° |
| 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 | C7 | 175.6° | 179.7° |
| O | C1 | C2 | C3 | 175.3° | 180.0° |
| O | C1 | C7 | C6 | 176.4° | 179.8° |
| O | C1 | C7 | C8 | 1.6° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 4.7° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C2 | C1 | C7 | C6 | 0.4° | 0.0° |
| C2 | C1 | C7 | C8 | 174.4° | 180.0° |
| C1 | C2 | C3 | H5 | 179.2° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 179.4° | 179.7° |
| C2 | C3 | C4 | C6 | 0.7° | 0.6° |
| C3 | C2 | C1 | C7 | 0.3° | 0.3° |
| C3 | C4 | C5 | C6 | 179.8° | 179.7° |
| C3 | C4 | C5 | F | 134.4° | 149.7° |
| C3 | C4 | C5 | F1 | 14.3° | 29.7° |
| C3 | C4 | C5 | F2 | 105.8° | 90.3° |
| C3 | C4 | C6 | C7 | 0.1° | 0.4° |
| C3 | C4 | C6 | H6 | 180.0° | 179.7° |
| C4 | C3 | C2 | H4 | 179.1° | 179.6° |
| C4 | C5 | F | F1 | 125.4° | 120.0° |
| C4 | C5 | F | F2 | 123.6° | 120.0° |
| C4 | C5 | F1 | F2 | 123.9° | 120.0° |
| C5 | C4 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C6 | H6 | 0.1° | 0.1° |
| C5 | C4 | C3 | H5 | 0.6° | 0.3° |
| F | C5 | F1 | F2 | 111.1° | 119.9° |
| F | C5 | C4 | C6 | 45.7° | 30.0° |
| F1 | C5 | C4 | C6 | 165.9° | 150.0° |
| F2 | C5 | C4 | C6 | 74.0° | 90.0° |
| C4 | C6 | C7 | H6 | 180.0° | 179.9° |
| C4 | C6 | C7 | C1 | 0.5° | 0.1° |
| C4 | C6 | C7 | C8 | 174.2° | 180.0° |
| C6 | C4 | C3 | H5 | 179.3° | 180.0° |
| C6 | C7 | C1 | C8 | 174.7° | 179.9° |
| C6 | C7 | C8 | C9 | 102.1° | 95.0° |
| C6 | C7 | C8 | H7 | 18.4° | 25.0° |
| C6 | C7 | C8 | H8 | 137.4° | 144.9° |
| C1 | C7 | C8 | C9 | 83.3° | 85.0° |
| C1 | C7 | C6 | H6 | 179.5° | 180.0° |
| C1 | C7 | C8 | H7 | 156.2° | 155.0° |
| C1 | C7 | C8 | H8 | 37.2° | 35.0° |
| C7 | C1 | C2 | H4 | 179.7° | 179.9° |
| C7 | C8 | C9 | H7 | 120.4° | 120.0° |
| C7 | C8 | C9 | H8 | 120.5° | 120.0° |
| C7 | C8 | C9 | O1 | 5.5° | 0.0° |
| C7 | C8 | C9 | N | 173.6° | 180.0° |
| C8 | C7 | C6 | H6 | 5.8° | 0.1° |
| C7 | C8 | H7 | H8 | 118.6° | 120.0° |
| C8 | C9 | O1 | N | 179.1° | 180.0° |
| C8 | C9 | N | C10 | 5.5° | 0.0° |
| C8 | C9 | N | C15 | 173.8° | 180.0° |
| C9 | C8 | H7 | H8 | 118.6° | 120.0° |
| O1 | C9 | N | C10 | 173.6° | 180.0° |
| O1 | C9 | N | C15 | 7.1° | 0.0° |
| O1 | C9 | C8 | H7 | 126.0° | 120.0° |
| O1 | C9 | C8 | H8 | 114.9° | 120.0° |
| C9 | N | C10 | C15 | 179.3° | 180.0° |
| C9 | N | C10 | C11 | 121.9° | 126.4° |
| C9 | N | C15 | C13 | 117.0° | 126.4° |
| N | C9 | C8 | H7 | 53.1° | 60.0° |
| N | C9 | C8 | H8 | 66.0° | 60.0° |
| C9 | N | C10 | H10 | 117.9° | 6.6° |
| C9 | N | C10 | H9 | 1.7° | 113.8° |
| C9 | N | C15 | H17 | 122.9° | 113.8° |
| C9 | N | C15 | H18 | 2.9° | 6.6° |
| N | C10 | C11 | H10 | 120.2° | 119.8° |
| N | C10 | C11 | H9 | 120.2° | 119.9° |
| N | C10 | C11 | C12 | 50.9° | 54.6° |
| C10 | N | C15 | C13 | 62.3° | 53.6° |
| N | C10 | H10 | H9 | 119.4° | 120.4° |
| C10 | N | C15 | H17 | 57.7° | 66.2° |
| C10 | N | C15 | H18 | 177.7° | 173.4° |
| N | C10 | C11 | H11 | 171.1° | 174.6° |
| N | C10 | C11 | H12 | 69.4° | 65.3° |
| C10 | C11 | C12 | H11 | 120.2° | 119.9° |
| C10 | C11 | C12 | H12 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 52.4° | 61.3° |
| C11 | C10 | N | C15 | 57.5° | 53.6° |
| C11 | C10 | H10 | H9 | 119.4° | 120.2° |
| C10 | C11 | C12 | H13 | 68.0° | 178.6° |
| C10 | C11 | C12 | H14 | 172.8° | 58.6° |
| C10 | C11 | H11 | H12 | 119.3° | 120.1° |
| C11 | C12 | C13 | H13 | 120.4° | 120.1° |
| C11 | C12 | C13 | H14 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 177.2° | 178.7° |
| C11 | C12 | C13 | C15 | 55.9° | 61.4° |
| C12 | C11 | C10 | H10 | 69.3° | 174.5° |
| C12 | C11 | C10 | H9 | 171.1° | 65.3° |
| C11 | C12 | C13 | H | 62.4° | 58.6° |
| C11 | C12 | H13 | H14 | 118.6° | 120.0° |
| C12 | C11 | H11 | H12 | 119.3° | 120.1° |
| C12 | C13 | C14 | C15 | 119.5° | 119.9° |
| C12 | C13 | C14 | H | 120.3° | 120.1° |
| C12 | C13 | C14 | N1 | 114.9° | 179.9° |
| C12 | C13 | C14 | O2 | 63.8° | 0.1° |
| C12 | C13 | C15 | H | 118.2° | 120.0° |
| C12 | C13 | C15 | N | 59.3° | 54.6° |
| C12 | C13 | C15 | H17 | 60.8° | 65.1° |
| C12 | C13 | C15 | H18 | 179.2° | 174.5° |
| C13 | C12 | H13 | H14 | 118.7° | 119.9° |
| C13 | C12 | C11 | H11 | 172.6° | 178.7° |
| C13 | C12 | C11 | H12 | 67.9° | 58.6° |
| C13 | C14 | N1 | O2 | 178.7° | 180.0° |
| C14 | C13 | C15 | H | 120.3° | 120.0° |
| C14 | C13 | C15 | N | 179.3° | 174.6° |
| C13 | C14 | N1 | H16 | 178.7° | 0.1° |
| C13 | C14 | N1 | H15 | 1.3° | 179.7° |
| C14 | C13 | C15 | H17 | 60.7° | 54.9° |
| C14 | C13 | C15 | H18 | 59.3° | 65.5° |
| C14 | C13 | C12 | H13 | 56.8° | 58.6° |
| C14 | C13 | C12 | H14 | 62.4° | 61.3° |
| N1 | C14 | C13 | C15 | 125.6° | 60.0° |
| C14 | N1 | H16 | H15 | 180.0° | 179.8° |
| N1 | C14 | C13 | H | 5.3° | 60.0° |
| O2 | C14 | C13 | C15 | 55.7° | 120.0° |
| O2 | C14 | N1 | H16 | 0.0° | 179.9° |
| O2 | C14 | N1 | H15 | 180.0° | 0.3° |
| O2 | C14 | C13 | H | 175.9° | 120.0° |
| C13 | C15 | N | H17 | 120.0° | 119.8° |
| C13 | C15 | N | H18 | 120.0° | 119.8° |
| C13 | C15 | H17 | H18 | 120.0° | 120.3° |
| C15 | C13 | C12 | H13 | 64.5° | 178.6° |
| C15 | C13 | C12 | H14 | 176.3° | 58.7° |
| C15 | N | C10 | H10 | 62.7° | 173.4° |
| C15 | N | C10 | H9 | 177.7° | 66.2° |
| N | C15 | C13 | H | 58.9° | 65.3° |
| N | C15 | H17 | H18 | 120.0° | 120.4° |
| H10 | C10 | C11 | H11 | 50.9° | 65.6° |
| H10 | C10 | C11 | H12 | 170.4° | 54.5° |
| H9 | C10 | C11 | H11 | 68.7° | 54.7° |
| H9 | C10 | C11 | H12 | 50.8° | 174.8° |
| H | C13 | C15 | H17 | 179.0° | 174.9° |
| H | C13 | C15 | H18 | 61.1° | 54.5° |
| H | C13 | C12 | H13 | 177.2° | 61.5° |
| H | C13 | C12 | H14 | 58.0° | 178.6° |
| H13 | C12 | C11 | H11 | 52.2° | 58.7° |
| H13 | C12 | C11 | H12 | 171.7° | 61.4° |
| H14 | C12 | C11 | H11 | 67.0° | 61.3° |
| H14 | C12 | C11 | H12 | 52.6° | 178.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.9° | 0.3° |
