A1B4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| 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 | 1.40Å | 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 | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N1 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N1 | H19 | 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 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | 103.8° | 103.0° |
| S | C | H3 | 109.5° | 109.4° |
| S | C | H4 | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| S | C1 | C2 | 123.1° | 120.1° |
| S | C1 | C6 | 116.8° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.8° |
| C1 | C2 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H6 | 119.8° | 120.0° |
| C3 | C2 | H5 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.2° |
| C3 | C4 | H7 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.4° | 119.9° |
| C5 | C6 | C7 | 117.8° | 120.0° |
| C6 | C5 | H8 | 119.4° | 120.0° |
| C1 | C6 | C7 | 123.6° | 120.1° |
| C6 | C7 | C8 | 114.0° | 109.5° |
| C6 | C7 | H9 | 108.3° | 109.5° |
| C6 | C7 | H10 | 108.3° | 109.5° |
| C7 | C8 | O | 122.6° | 120.0° |
| C7 | C8 | N | 115.8° | 120.0° |
| C8 | C7 | H9 | 108.3° | 109.4° |
| C8 | C7 | H10 | 108.3° | 109.5° |
| O | C8 | N | 121.5° | 120.0° |
| C8 | N | C9 | 124.3° | 120.6° |
| C8 | N | C15 | 121.7° | 120.6° |
| N | C9 | C10 | 111.3° | 108.8° |
| C9 | N | C15 | 114.1° | 118.7° |
| N | C9 | H11 | 109.0° | 109.6° |
| N | C9 | H12 | 109.0° | 109.7° |
| C9 | C10 | C11 | 110.3° | 109.5° |
| C9 | C10 | C12 | 109.8° | 109.3° |
| C9 | C10 | H | 108.1° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.6° |
| C10 | C9 | H12 | 109.0° | 109.6° |
| C11 | C10 | C12 | 112.4° | 109.5° |
| C11 | C10 | H | 108.2° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.4° | 109.5° |
| C10 | C11 | H13 | 109.4° | 109.5° |
| C10 | C12 | C13 | 112.2° | 109.6° |
| C12 | C10 | H | 107.8° | 109.5° |
| C10 | C12 | H16 | 108.8° | 109.4° |
| C10 | C12 | H17 | 108.8° | 109.4° |
| C12 | C13 | C14 | 112.5° | 109.5° |
| C12 | C13 | C15 | 110.2° | 109.3° |
| C12 | C13 | H1 | 108.6° | 109.6° |
| C13 | C12 | H16 | 108.8° | 109.5° |
| C13 | C12 | H17 | 108.8° | 109.5° |
| C13 | C14 | N1 | 116.4° | 120.0° |
| C13 | C14 | O1 | 121.3° | 120.0° |
| C14 | C13 | C15 | 107.9° | 109.5° |
| C14 | C13 | H1 | 108.9° | 109.5° |
| N1 | C14 | O1 | 122.3° | 119.9° |
| C14 | N1 | H18 | 120.0° | 120.0° |
| C14 | N1 | H19 | 120.0° | 120.0° |
| C13 | C15 | N | 109.9° | 108.8° |
| C15 | C13 | H1 | 108.7° | 109.5° |
| C13 | C15 | H20 | 109.3° | 109.6° |
| C13 | C15 | H21 | 109.3° | 109.6° |
| N | C15 | H20 | 109.4° | 109.5° |
| N | C15 | H21 | 109.4° | 109.7° |
| H18 | N1 | H19 | 120.0° | 120.1° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H20 | C15 | H21 | 109.5° | 109.6° |
| H16 | C12 | H17 | 109.4° | 109.4° |
| H15 | C11 | H14 | 109.5° | 109.4° |
| H15 | C11 | H13 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.6° |
| H3 | C | H4 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 0.9° | 0.0° |
| C | S | C1 | C6 | 177.9° | 179.7° |
| S | C | H3 | H4 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C | H4 | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.7° | 179.7° |
| S | C1 | C2 | C3 | 179.4° | 180.0° |
| S | C1 | C6 | C5 | 178.8° | 179.8° |
| S | C1 | C6 | C7 | 5.9° | 0.3° |
| C1 | S | C | H3 | 180.0° | 180.0° |
| C1 | S | C | H4 | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 60.0° |
| S | C1 | C2 | H5 | 0.6° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | C7 | 175.3° | 180.0° |
| C1 | C2 | C3 | H6 | 179.6° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | H7 | 179.4° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C3 | C4 | C5 | H8 | 178.6° | 179.7° |
| C4 | C3 | C2 | H5 | 179.6° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | C7 | 174.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.4° | 180.0° |
| C5 | C6 | C1 | C7 | 175.3° | 180.0° |
| C5 | C6 | C7 | C8 | 110.1° | 95.0° |
| C6 | C5 | C4 | H7 | 178.6° | 180.0° |
| C5 | C6 | C7 | H9 | 10.6° | 25.0° |
| C5 | C6 | C7 | H10 | 129.3° | 145.0° |
| C1 | C6 | C7 | C8 | 74.6° | 85.1° |
| C1 | C6 | C5 | H8 | 178.9° | 180.0° |
| C1 | C6 | C7 | H9 | 164.7° | 155.0° |
| C1 | C6 | C7 | H10 | 46.0° | 35.0° |
| C6 | C1 | C2 | H5 | 179.3° | 180.0° |
| C6 | C7 | C8 | H9 | 120.7° | 120.0° |
| C6 | C7 | C8 | H10 | 120.6° | 120.1° |
| C6 | C7 | C8 | O | 11.7° | 0.0° |
| C6 | C7 | C8 | N | 170.1° | 180.0° |
| C7 | C6 | C5 | H8 | 5.5° | 0.0° |
| C6 | C7 | H9 | H10 | 118.0° | 120.0° |
| C7 | C8 | O | N | 178.1° | 179.9° |
| C7 | C8 | N | C9 | 7.4° | 180.0° |
| C7 | C8 | N | C15 | 174.6° | 0.0° |
| C8 | C7 | H9 | H10 | 117.9° | 120.0° |
| O | C8 | N | C9 | 170.8° | 0.1° |
| O | C8 | N | C15 | 7.2° | 180.0° |
| O | C8 | C7 | H9 | 109.0° | 120.1° |
| O | C8 | C7 | H10 | 132.4° | 120.0° |
| C8 | N | C9 | C15 | 178.1° | 180.0° |
| C8 | N | C9 | C10 | 122.8° | 126.4° |
| C8 | N | C15 | C13 | 123.0° | 126.4° |
| N | C8 | C7 | H9 | 69.2° | 60.0° |
| N | C8 | C7 | H10 | 49.5° | 59.9° |
| C8 | N | C15 | H20 | 117.0° | 113.8° |
| C8 | N | C15 | H21 | 2.9° | 6.5° |
| C8 | N | C9 | H11 | 116.9° | 6.6° |
| C8 | N | C9 | H12 | 2.5° | 113.8° |
| N | C9 | C10 | H11 | 120.3° | 119.8° |
| N | C9 | C10 | H12 | 120.3° | 119.9° |
| N | C9 | C10 | C11 | 70.7° | 65.3° |
| N | C9 | C10 | C12 | 53.8° | 54.6° |
| C9 | N | C15 | C13 | 58.8° | 53.6° |
| N | C9 | C10 | H | 171.3° | 174.6° |
| C9 | N | C15 | H20 | 61.2° | 66.2° |
| C9 | N | C15 | H21 | 178.9° | 173.5° |
| N | C9 | H11 | H12 | 119.1° | 120.4° |
| C9 | C10 | C11 | C12 | 123.0° | 119.8° |
| C9 | C10 | C11 | H | 118.1° | 120.1° |
| C9 | C10 | C12 | H | 117.6° | 120.0° |
| C9 | C10 | C12 | C13 | 52.4° | 61.4° |
| C10 | C9 | N | C15 | 59.1° | 53.6° |
| C9 | C10 | C12 | H16 | 68.0° | 58.7° |
| C9 | C10 | C12 | H17 | 172.8° | 178.6° |
| C9 | C10 | C11 | H15 | 180.0° | 179.9° |
| C9 | C10 | C11 | H14 | 60.0° | 60.1° |
| C9 | C10 | C11 | H13 | 60.0° | 59.8° |
| C10 | C9 | H11 | H12 | 119.2° | 120.3° |
| C11 | C10 | C12 | H | 119.2° | 120.1° |
| C11 | C10 | C12 | C13 | 70.8° | 58.6° |
| C11 | C10 | C12 | H16 | 168.8° | 178.7° |
| C11 | C10 | C12 | H17 | 49.6° | 61.4° |
| C10 | C11 | H15 | H14 | 120.0° | 120.0° |
| C10 | C11 | H15 | H13 | 120.0° | 120.1° |
| C10 | C11 | H14 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | H11 | 169.1° | 54.5° |
| C11 | C10 | C9 | H12 | 49.6° | 174.8° |
| C10 | C12 | C13 | H16 | 120.4° | 120.0° |
| C10 | C12 | C13 | H17 | 120.4° | 120.0° |
| C10 | C12 | C13 | C14 | 173.6° | 178.7° |
| C10 | C12 | C13 | C15 | 53.1° | 61.4° |
| C10 | C12 | C13 | H1 | 65.8° | 58.5° |
| C10 | C12 | H16 | H17 | 118.8° | 119.9° |
| C12 | C10 | C11 | H15 | 57.0° | 60.0° |
| C12 | C10 | C11 | H14 | 177.0° | 179.9° |
| C12 | C10 | C11 | H13 | 63.0° | 60.0° |
| C12 | C10 | C9 | H11 | 66.4° | 174.4° |
| C12 | C10 | C9 | H12 | 174.1° | 65.3° |
| C12 | C13 | C14 | C15 | 121.8° | 119.8° |
| C12 | C13 | C14 | H1 | 120.4° | 120.2° |
| C12 | C13 | C14 | N1 | 118.3° | 179.9° |
| C12 | C13 | C14 | O1 | 62.8° | 0.1° |
| C12 | C13 | C15 | H1 | 118.9° | 120.0° |
| C12 | C13 | C15 | N | 54.6° | 54.6° |
| C13 | C12 | C10 | H | 170.0° | 178.7° |
| C12 | C13 | C15 | H20 | 65.5° | 65.1° |
| C12 | C13 | C15 | H21 | 174.6° | 174.6° |
| C13 | C12 | H16 | H17 | 118.8° | 120.0° |
| C13 | C14 | N1 | O1 | 178.9° | 180.0° |
| C14 | C13 | C15 | H1 | 117.9° | 120.1° |
| C14 | C13 | C15 | N | 177.8° | 174.6° |
| C13 | C14 | N1 | H18 | 178.8° | 0.1° |
| C13 | C14 | N1 | H19 | 1.1° | 179.8° |
| C14 | C13 | C15 | H20 | 57.7° | 54.8° |
| C14 | C13 | C15 | H21 | 62.2° | 65.5° |
| C14 | C13 | C12 | H16 | 53.2° | 61.3° |
| C14 | C13 | C12 | H17 | 66.0° | 58.7° |
| N1 | C14 | C13 | C15 | 119.9° | 60.1° |
| C14 | N1 | H18 | H19 | 179.9° | 179.7° |
| N1 | C14 | C13 | H1 | 2.1° | 59.9° |
| O1 | C14 | C13 | C15 | 59.0° | 120.0° |
| O1 | C14 | N1 | H18 | 0.0° | 180.0° |
| O1 | C14 | N1 | H19 | 180.0° | 0.3° |
| O1 | C14 | C13 | H1 | 176.8° | 120.0° |
| C13 | C15 | N | H20 | 120.1° | 119.8° |
| C13 | C15 | N | H21 | 120.1° | 119.9° |
| C13 | C15 | H20 | H21 | 119.8° | 120.3° |
| C15 | C13 | C12 | H16 | 67.3° | 58.6° |
| C15 | C13 | C12 | H17 | 173.6° | 178.6° |
| N | C15 | C13 | H1 | 64.3° | 65.3° |
| N | C15 | H20 | H21 | 119.8° | 120.4° |
| C15 | N | C9 | H11 | 61.2° | 173.4° |
| C15 | N | C9 | H12 | 179.4° | 66.3° |
| H7 | C4 | C5 | H8 | 1.4° | 0.0° |
| H7 | C4 | C3 | H6 | 0.6° | 0.3° |
| H | C10 | C12 | H16 | 49.6° | 61.3° |
| H | C10 | C12 | H17 | 69.6° | 58.7° |
| H | C10 | C11 | H15 | 61.9° | 60.1° |
| H | C10 | C11 | H14 | 58.1° | 59.9° |
| H | C10 | C11 | H13 | 178.1° | 179.9° |
| H | C10 | C9 | H11 | 51.0° | 65.6° |
| H | C10 | C9 | H12 | 68.5° | 54.7° |
| H1 | C13 | C15 | H20 | 175.6° | 174.9° |
| H1 | C13 | C15 | H21 | 55.7° | 54.6° |
| H1 | C13 | C12 | H16 | 173.8° | 178.6° |
| H1 | C13 | C12 | H17 | 54.6° | 61.5° |
| H15 | C11 | H14 | H13 | 120.0° | 120.0° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.4° | 0.2° |
