A1B3F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.86Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O | doub | 1.21Å | 1.18Å | |
| N | C8 | sing | 1.35Å | 1.34Å | |
| N | C9 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C14 | sing | 1.36Å | 1.34Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | N | sing | 1.47Å | 1.43Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 103.9° | 103.0° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H | 109.5° | 109.4° |
| S | C | H2 | 109.5° | 109.4° |
| S | C1 | C2 | 116.6° | 120.1° |
| S | C1 | C6 | 123.8° | 120.1° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C1 | C2 | H3 | 119.7° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C2 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | H5 | 120.0° | 119.9° |
| C4 | C3 | H4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.8° | 120.0° |
| C5 | C4 | H5 | 120.0° | 119.9° |
| C4 | C5 | H6 | 119.1° | 120.0° |
| C5 | C6 | C1 | 117.7° | 119.9° |
| C5 | C6 | C7 | 117.5° | 120.0° |
| C6 | C5 | H6 | 119.1° | 120.0° |
| C1 | C6 | C7 | 124.6° | 120.0° |
| C6 | C7 | C8 | 112.5° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | O | 117.7° | 120.0° |
| C7 | C8 | N | 121.6° | 120.0° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | H8 | 108.7° | 109.4° |
| O | C8 | N | 120.8° | 120.0° |
| C8 | N | C9 | 115.7° | 121.4° |
| C8 | N | C16 | 124.0° | 121.4° |
| N | C9 | C10 | 110.3° | 108.0° |
| C9 | N | C16 | 120.1° | 117.2° |
| N | C9 | H9 | 109.2° | 109.7° |
| N | C9 | H10 | 109.3° | 109.8° |
| C9 | C10 | C11 | 114.3° | 110.8° |
| C9 | C10 | H12 | 108.2° | 109.2° |
| C9 | C10 | H11 | 108.3° | 109.2° |
| C10 | C9 | H9 | 109.3° | 109.8° |
| C10 | C9 | H10 | 109.3° | 109.8° |
| C10 | C11 | N1 | 114.4° | 117.4° |
| C10 | C11 | C15 | 121.2° | 122.7° |
| C11 | C10 | H12 | 108.3° | 109.2° |
| C11 | C10 | H11 | 108.2° | 109.2° |
| C11 | N1 | C12 | 117.4° | 122.6° |
| N1 | C11 | C15 | 123.1° | 119.9° |
| N1 | C12 | C13 | 124.3° | 120.7° |
| N1 | C12 | H13 | 117.9° | 119.6° |
| C12 | C13 | C14 | 117.4° | 118.7° |
| C12 | C13 | H14 | 121.3° | 120.6° |
| C13 | C12 | H13 | 117.8° | 119.7° |
| C13 | C14 | O1 | 122.2° | 120.6° |
| C13 | C14 | C15 | 120.4° | 118.7° |
| C14 | C13 | H14 | 121.3° | 120.6° |
| O1 | C14 | C15 | 117.0° | 120.7° |
| C14 | O1 | H15 | 109.5° | 114.0° |
| C14 | C15 | C11 | 117.1° | 119.3° |
| C14 | C15 | C16 | 122.5° | 118.0° |
| C11 | C15 | C16 | 120.2° | 122.6° |
| C15 | C16 | N | 108.1° | 109.6° |
| C15 | C16 | H17 | 109.8° | 109.4° |
| C15 | C16 | H16 | 109.8° | 109.4° |
| N | C16 | H17 | 109.8° | 109.5° |
| N | C16 | H16 | 109.8° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.2° |
| H1 | C | H | 109.4° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 18.0° | 0.1° |
| C | S | C1 | C6 | 159.8° | 179.2° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H | H2 | 120.0° | 119.9° |
| S | C1 | C2 | C6 | 177.8° | 179.1° |
| S | C1 | C2 | C3 | 176.7° | 180.0° |
| S | C1 | C6 | C5 | 175.1° | 179.7° |
| S | C1 | C6 | C7 | 9.6° | 0.3° |
| S | C1 | C2 | H3 | 3.3° | 0.6° |
| C1 | S | C | H1 | 180.0° | 180.0° |
| C1 | S | C | H | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C5 | 2.6° | 0.5° |
| C2 | C1 | C6 | C7 | 172.7° | 179.4° |
| C1 | C2 | C3 | H4 | 179.6° | 179.4° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.8° |
| C2 | C3 | C4 | H5 | 179.7° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.3° | 0.4° |
| C3 | C4 | C5 | H6 | 178.7° | 179.7° |
| C4 | C3 | C2 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.7° | 0.1° |
| C4 | C5 | C6 | C7 | 172.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.7° | 180.0° |
| C5 | C6 | C1 | C7 | 175.3° | 179.9° |
| C5 | C6 | C7 | C8 | 89.4° | 95.0° |
| C6 | C5 | C4 | H5 | 178.7° | 179.9° |
| C5 | C6 | C7 | H7 | 31.1° | 24.9° |
| C5 | C6 | C7 | H8 | 150.2° | 145.0° |
| C1 | C6 | C7 | C8 | 95.3° | 85.1° |
| C1 | C6 | C5 | H6 | 177.2° | 180.0° |
| C1 | C6 | C7 | H7 | 144.3° | 155.0° |
| C1 | C6 | C7 | H8 | 25.2° | 34.9° |
| C6 | C1 | C2 | H3 | 178.9° | 179.7° |
| C6 | C7 | C8 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 78.2° | 0.1° |
| C6 | C7 | C8 | N | 101.8° | 180.0° |
| C7 | C6 | C5 | H6 | 7.1° | 0.1° |
| C6 | C7 | H7 | H8 | 118.6° | 120.0° |
| C7 | C8 | O | N | 180.0° | 179.9° |
| C7 | C8 | N | C9 | 13.6° | 180.0° |
| C7 | C8 | N | C16 | 161.4° | 0.0° |
| C8 | C7 | H7 | H8 | 118.6° | 120.0° |
| O | C8 | N | C9 | 166.4° | 0.0° |
| O | C8 | N | C16 | 18.6° | 179.9° |
| O | C8 | C7 | H7 | 161.4° | 120.0° |
| O | C8 | C7 | H8 | 42.2° | 120.0° |
| C8 | N | C9 | C16 | 175.2° | 180.0° |
| C8 | N | C9 | C10 | 118.4° | 115.7° |
| C8 | N | C16 | C15 | 124.1° | 135.9° |
| N | C8 | C7 | H7 | 18.7° | 60.0° |
| N | C8 | C7 | H8 | 137.8° | 60.0° |
| C8 | N | C16 | H17 | 4.3° | 104.0° |
| C8 | N | C16 | H16 | 116.1° | 16.0° |
| C8 | N | C9 | H9 | 1.8° | 3.9° |
| C8 | N | C9 | H10 | 121.5° | 124.6° |
| N | C9 | C10 | H9 | 120.1° | 119.6° |
| N | C9 | C10 | H10 | 120.1° | 119.6° |
| N | C9 | C10 | C11 | 18.9° | 47.6° |
| C9 | N | C16 | C15 | 50.7° | 44.1° |
| N | C9 | C10 | H12 | 101.8° | 72.7° |
| N | C9 | C10 | H11 | 139.6° | 167.9° |
| C9 | N | C16 | H17 | 170.5° | 76.0° |
| C9 | N | C16 | H16 | 69.1° | 164.1° |
| N | C9 | H9 | H10 | 119.6° | 120.7° |
| C9 | C10 | C11 | H12 | 120.7° | 120.4° |
| C9 | C10 | C11 | H11 | 120.7° | 120.3° |
| C9 | C10 | C11 | N1 | 174.9° | 160.3° |
| C9 | C10 | C11 | C15 | 17.7° | 19.9° |
| C10 | C9 | N | C16 | 56.9° | 64.3° |
| C9 | C10 | H12 | H11 | 117.8° | 119.3° |
| C10 | C9 | H9 | H10 | 119.6° | 120.8° |
| C10 | C11 | N1 | C15 | 167.2° | 179.8° |
| C10 | C11 | N1 | C12 | 164.8° | 179.5° |
| C10 | C11 | C15 | C14 | 160.8° | 179.3° |
| C10 | C11 | C15 | C16 | 23.8° | 0.9° |
| C11 | C10 | H12 | H11 | 117.8° | 119.3° |
| C11 | C10 | C9 | H9 | 139.0° | 167.2° |
| C11 | C10 | C9 | H10 | 101.3° | 72.0° |
| C11 | N1 | C12 | C13 | 0.2° | 0.0° |
| N1 | C11 | C15 | C14 | 5.5° | 0.5° |
| N1 | C11 | C15 | C16 | 169.8° | 179.3° |
| N1 | C11 | C10 | H12 | 54.2° | 79.3° |
| N1 | C11 | C10 | H11 | 64.4° | 40.0° |
| C11 | N1 | C12 | H13 | 179.8° | 179.9° |
| N1 | C12 | C13 | H13 | 180.0° | 179.9° |
| N1 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | N1 | C11 | C15 | 2.4° | 0.3° |
| N1 | C12 | C13 | H14 | 179.4° | 179.7° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | O1 | 169.0° | 179.9° |
| C12 | C13 | C14 | C15 | 3.8° | 0.0° |
| C13 | C14 | O1 | C15 | 173.0° | 179.9° |
| C13 | C14 | C15 | C11 | 6.1° | 0.3° |
| C13 | C14 | C15 | C16 | 169.1° | 179.5° |
| C13 | C14 | O1 | H15 | 180.0° | 90.1° |
| C14 | C13 | C12 | H13 | 179.4° | 179.8° |
| O1 | C14 | C15 | C11 | 167.1° | 179.8° |
| O1 | C14 | C15 | C16 | 17.7° | 0.4° |
| O1 | C14 | C13 | H14 | 11.1° | 0.2° |
| C14 | C15 | C11 | C16 | 175.3° | 179.8° |
| C14 | C15 | C16 | N | 166.6° | 169.2° |
| C15 | C14 | C13 | H14 | 176.1° | 179.9° |
| C14 | C15 | C16 | H17 | 46.9° | 70.7° |
| C14 | C15 | C16 | H16 | 73.6° | 49.2° |
| C15 | C14 | O1 | H15 | 7.0° | 90.0° |
| C11 | C15 | C16 | N | 8.4° | 11.0° |
| C15 | C11 | C10 | H12 | 138.4° | 100.4° |
| C15 | C11 | C10 | H11 | 103.0° | 140.2° |
| C11 | C15 | C16 | H17 | 128.2° | 109.1° |
| C11 | C15 | C16 | H16 | 111.4° | 131.0° |
| C15 | C16 | N | H17 | 119.8° | 120.1° |
| C15 | C16 | N | H16 | 119.8° | 119.9° |
| C15 | C16 | H17 | H16 | 120.7° | 119.8° |
| N | C16 | H17 | H16 | 120.6° | 120.0° |
| C16 | N | C9 | H9 | 177.0° | 176.1° |
| C16 | N | C9 | H10 | 63.3° | 55.4° |
| H5 | C4 | C5 | H6 | 1.3° | 0.0° |
| H5 | C4 | C3 | H4 | 0.3° | 0.2° |
| H12 | C10 | C9 | H9 | 18.3° | 46.9° |
| H12 | C10 | C9 | H10 | 138.0° | 167.6° |
| H11 | C10 | C9 | H9 | 100.3° | 72.5° |
| H11 | C10 | C9 | H10 | 19.4° | 48.3° |
| H14 | C13 | C12 | H13 | 0.6° | 0.3° |
| H4 | C3 | C2 | H3 | 0.4° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
