A1B5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | 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 | |
| O | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | 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 | O1 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.2° | 103.0° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H4 | 109.5° | 109.5° |
| S | C1 | C2 | 122.3° | 120.1° |
| S | C1 | C6 | 117.5° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C1 | C2 | H5 | 119.9° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H6 | 119.9° | 119.9° |
| C3 | C2 | H5 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H7 | 120.0° | 119.9° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C5 | C4 | H7 | 120.0° | 119.9° |
| C4 | C5 | H8 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.3° | 119.9° |
| C5 | C6 | C7 | 118.5° | 120.1° |
| C6 | C5 | H8 | 119.4° | 120.0° |
| C1 | C6 | C7 | 122.7° | 120.0° |
| C6 | C7 | C8 | 114.8° | 109.4° |
| C6 | C7 | H9 | 108.1° | 109.4° |
| C6 | C7 | H10 | 108.1° | 109.5° |
| C7 | C8 | O | 121.7° | 120.0° |
| C7 | C8 | N | 116.6° | 120.0° |
| C8 | C7 | H9 | 108.1° | 109.5° |
| C8 | C7 | H10 | 108.1° | 109.5° |
| O | C8 | N | 121.5° | 120.0° |
| C8 | N | C9 | 121.4° | 120.6° |
| C8 | N | C15 | 123.7° | 120.6° |
| N | C9 | C10 | 109.6° | 108.8° |
| C9 | N | C15 | 114.9° | 118.7° |
| N | C9 | H12 | 109.4° | 109.6° |
| N | C9 | H11 | 109.5° | 109.7° |
| C9 | C10 | C11 | 109.5° | 109.5° |
| C9 | C10 | C12 | 108.8° | 109.3° |
| C9 | C10 | H | 109.1° | 109.5° |
| C10 | C9 | H12 | 109.5° | 109.6° |
| C10 | C9 | H11 | 109.4° | 109.6° |
| C11 | C10 | C12 | 111.3° | 109.5° |
| C11 | C10 | H | 109.1° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C12 | C13 | 109.4° | 109.5° |
| C12 | C10 | H | 108.9° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.4° |
| C12 | C13 | C14 | 112.6° | 109.5° |
| C12 | C13 | C15 | 110.2° | 109.3° |
| C12 | C13 | H1 | 106.1° | 109.6° |
| C13 | C12 | H16 | 109.5° | 109.5° |
| C13 | C12 | H17 | 109.5° | 109.4° |
| C13 | C14 | N1 | 115.7° | 120.0° |
| C13 | C14 | O1 | 121.1° | 120.0° |
| C14 | C13 | C15 | 114.9° | 109.4° |
| C14 | C13 | H1 | 106.3° | 109.5° |
| N1 | C14 | O1 | 123.2° | 120.0° |
| C14 | N1 | H19 | 120.0° | 120.0° |
| C14 | N1 | H18 | 120.0° | 120.0° |
| C13 | C15 | N | 109.7° | 108.8° |
| C15 | C13 | H1 | 106.1° | 109.5° |
| C13 | C15 | H20 | 109.4° | 109.7° |
| C13 | C15 | H21 | 109.4° | 109.6° |
| N | C15 | H20 | 109.4° | 109.6° |
| N | C15 | H21 | 109.4° | 109.7° |
| H19 | N1 | H18 | 120.0° | 120.0° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.6° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H15 | C11 | H13 | 109.5° | 109.5° |
| H15 | C11 | H14 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.4° | 109.6° |
| H3 | C | H2 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 3.3° | 0.0° |
| C | S | C1 | C6 | 179.5° | 179.8° |
| S | C | H3 | H2 | 120.0° | 120.1° |
| S | C | H3 | H4 | 120.0° | 120.0° |
| S | C | H2 | H4 | 120.0° | 120.1° |
| S | C1 | C2 | C6 | 177.1° | 179.8° |
| S | C1 | C2 | C3 | 176.4° | 180.0° |
| S | C1 | C6 | C5 | 175.5° | 179.7° |
| S | C1 | C6 | C7 | 12.5° | 0.2° |
| C1 | S | C | H3 | 180.0° | 180.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| C1 | S | C | H4 | 60.0° | 60.0° |
| S | C1 | C2 | H5 | 3.6° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C5 | 1.7° | 0.0° |
| C2 | C1 | C6 | C7 | 170.3° | 180.0° |
| C1 | C2 | C3 | H6 | 179.6° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H7 | 179.6° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | H8 | 179.3° | 179.7° |
| C4 | C3 | C2 | H5 | 179.6° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.7° | 0.0° |
| C4 | C5 | C6 | C7 | 170.6° | 180.0° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| C5 | C6 | C1 | C7 | 172.0° | 180.0° |
| C5 | C6 | C7 | C8 | 108.7° | 95.0° |
| C6 | C5 | C4 | H7 | 179.3° | 180.0° |
| C5 | C6 | C7 | H9 | 12.1° | 25.0° |
| C5 | C6 | C7 | H10 | 130.5° | 145.1° |
| C1 | C6 | C7 | C8 | 79.3° | 85.0° |
| C1 | C6 | C5 | H8 | 178.3° | 179.9° |
| C1 | C6 | C7 | H9 | 159.9° | 155.0° |
| C1 | C6 | C7 | H10 | 41.5° | 35.0° |
| C6 | C1 | C2 | H5 | 179.4° | 180.0° |
| C6 | C7 | C8 | H9 | 120.8° | 119.9° |
| C6 | C7 | C8 | H10 | 120.8° | 120.0° |
| C6 | C7 | C8 | O | 14.0° | 0.0° |
| C6 | C7 | C8 | N | 170.4° | 180.0° |
| C7 | C6 | C5 | H8 | 9.4° | 0.0° |
| C6 | C7 | H9 | H10 | 117.6° | 120.0° |
| C7 | C8 | O | N | 175.3° | 180.0° |
| C7 | C8 | N | C9 | 0.1° | 180.0° |
| C7 | C8 | N | C15 | 179.2° | 0.0° |
| C8 | C7 | H9 | H10 | 117.6° | 120.0° |
| O | C8 | N | C9 | 175.6° | 0.0° |
| O | C8 | N | C15 | 3.7° | 180.0° |
| O | C8 | C7 | H9 | 106.8° | 120.0° |
| O | C8 | C7 | H10 | 134.8° | 120.0° |
| C8 | N | C9 | C15 | 179.4° | 180.0° |
| C8 | N | C9 | C10 | 121.8° | 126.4° |
| C8 | N | C15 | C13 | 124.7° | 126.4° |
| N | C8 | C7 | H9 | 68.8° | 60.0° |
| N | C8 | C7 | H10 | 49.7° | 60.0° |
| C8 | N | C15 | H20 | 115.2° | 113.7° |
| C8 | N | C15 | H21 | 4.7° | 6.6° |
| C8 | N | C9 | H12 | 118.2° | 6.6° |
| C8 | N | C9 | H11 | 1.7° | 113.7° |
| N | C9 | C10 | H12 | 120.0° | 119.8° |
| N | C9 | C10 | H11 | 120.0° | 119.9° |
| N | C9 | C10 | C11 | 179.1° | 174.6° |
| N | C9 | C10 | C12 | 59.0° | 54.6° |
| C9 | N | C15 | C13 | 55.9° | 53.6° |
| N | C9 | C10 | H | 59.7° | 65.3° |
| C9 | N | C15 | H20 | 64.2° | 66.2° |
| C9 | N | C15 | H21 | 175.9° | 173.5° |
| N | C9 | H12 | H11 | 119.9° | 120.4° |
| C9 | C10 | C11 | C12 | 120.4° | 119.8° |
| C9 | C10 | C11 | H | 119.4° | 120.1° |
| C9 | C10 | C12 | H | 118.8° | 119.9° |
| C9 | C10 | C12 | C13 | 59.8° | 61.4° |
| C10 | C9 | N | C15 | 58.9° | 53.6° |
| C9 | C10 | C12 | H16 | 60.2° | 58.7° |
| C9 | C10 | C12 | H17 | 179.8° | 178.6° |
| C9 | C10 | C11 | H15 | 180.0° | 59.9° |
| C9 | C10 | C11 | H13 | 60.0° | 60.1° |
| C9 | C10 | C11 | H14 | 60.0° | 179.9° |
| C10 | C9 | H12 | H11 | 119.9° | 120.3° |
| C11 | C10 | C12 | H | 120.4° | 120.1° |
| C11 | C10 | C12 | C13 | 179.4° | 178.6° |
| C11 | C10 | C12 | H16 | 60.5° | 61.3° |
| C11 | C10 | C12 | H17 | 59.4° | 58.7° |
| C10 | C11 | H15 | H13 | 120.0° | 120.0° |
| C10 | C11 | H15 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C11 | C10 | C9 | H12 | 60.9° | 65.6° |
| C11 | C10 | C9 | H11 | 59.0° | 54.7° |
| C10 | C12 | C13 | H16 | 120.0° | 120.1° |
| C10 | C12 | C13 | H17 | 120.0° | 120.0° |
| C10 | C12 | C13 | C14 | 172.8° | 178.7° |
| C10 | C12 | C13 | C15 | 57.5° | 61.4° |
| C10 | C12 | C13 | H1 | 56.9° | 58.6° |
| C10 | C12 | H16 | H17 | 120.0° | 119.9° |
| C12 | C10 | C11 | H15 | 59.7° | 60.0° |
| C12 | C10 | C11 | H13 | 60.3° | 180.0° |
| C12 | C10 | C11 | H14 | 179.6° | 60.0° |
| C12 | C10 | C9 | H12 | 61.0° | 174.5° |
| C12 | C10 | C9 | H11 | 179.1° | 65.3° |
| C12 | C13 | C14 | C15 | 127.2° | 119.8° |
| C12 | C13 | C14 | H1 | 115.8° | 120.1° |
| C12 | C13 | C14 | N1 | 98.5° | 179.9° |
| C12 | C13 | C14 | O1 | 79.7° | 0.2° |
| C12 | C13 | C15 | H1 | 114.4° | 120.0° |
| C12 | C13 | C15 | N | 54.0° | 54.7° |
| C13 | C12 | C10 | H | 59.1° | 58.5° |
| C12 | C13 | C15 | H20 | 66.1° | 65.1° |
| C12 | C13 | C15 | H21 | 174.0° | 174.6° |
| C13 | C12 | H16 | H17 | 120.0° | 120.0° |
| C13 | C14 | N1 | O1 | 178.2° | 179.9° |
| C14 | C13 | C15 | H1 | 117.1° | 120.0° |
| C14 | C13 | C15 | N | 177.6° | 174.6° |
| C13 | C14 | N1 | H19 | 178.2° | 0.1° |
| C13 | C14 | N1 | H18 | 1.8° | 179.7° |
| C14 | C13 | C15 | H20 | 62.4° | 54.8° |
| C14 | C13 | C15 | H21 | 57.6° | 65.5° |
| C14 | C13 | C12 | H16 | 67.2° | 61.3° |
| C14 | C13 | C12 | H17 | 52.8° | 58.7° |
| N1 | C14 | C13 | C15 | 134.3° | 60.1° |
| C14 | N1 | H19 | H18 | 180.0° | 179.6° |
| N1 | C14 | C13 | H1 | 17.3° | 59.9° |
| O1 | C14 | C13 | C15 | 47.5° | 120.0° |
| O1 | C14 | N1 | H19 | 0.0° | 180.0° |
| O1 | C14 | N1 | H18 | 180.0° | 0.4° |
| O1 | C14 | C13 | H1 | 164.5° | 120.0° |
| C13 | C15 | N | H20 | 120.0° | 119.8° |
| C13 | C15 | N | H21 | 120.0° | 119.9° |
| C13 | C15 | H20 | H21 | 119.9° | 120.4° |
| C15 | C13 | C12 | H16 | 62.5° | 58.6° |
| C15 | C13 | C12 | H17 | 177.5° | 178.6° |
| N | C15 | C13 | H1 | 60.5° | 65.3° |
| N | C15 | H20 | H21 | 119.9° | 120.3° |
| C15 | N | C9 | H12 | 61.2° | 173.4° |
| C15 | N | C9 | H11 | 178.9° | 66.3° |
| H7 | C4 | C5 | H8 | 0.7° | 0.0° |
| H7 | C4 | C3 | H6 | 0.4° | 0.3° |
| H | C10 | C12 | H16 | 179.1° | 178.6° |
| H | C10 | C12 | H17 | 61.0° | 61.4° |
| H | C10 | C11 | H15 | 60.6° | 179.9° |
| H | C10 | C11 | H13 | 179.4° | 59.9° |
| H | C10 | C11 | H14 | 59.4° | 60.1° |
| H | C10 | C9 | H12 | 179.7° | 54.5° |
| H | C10 | C9 | H11 | 60.3° | 174.8° |
| H1 | C13 | C15 | H20 | 179.5° | 174.9° |
| H1 | C13 | C15 | H21 | 59.5° | 54.5° |
| H1 | C13 | C12 | H16 | 176.9° | 178.6° |
| H1 | C13 | C12 | H17 | 63.1° | 61.4° |
| H15 | C11 | H13 | H14 | 120.0° | 120.0° |
| H3 | C | H2 | H4 | 120.0° | 119.9° |
| H6 | C3 | C2 | H5 | 0.4° | 0.3° |
