A1B3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.85Å | |
| S | C1 | sing | 1.76Å | 1.76Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O | doub | 1.21Å | 1.21Å | |
| N | C8 | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| O1 | C14 | sing | 1.43Å | 1.43Å | |
| C12 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | 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 | S | C1 | 103.2° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.4° | 109.5° |
| S | C1 | C2 | 123.5° | 120.1° |
| S | C1 | C6 | 115.4° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.1° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H6 | 119.8° | 119.9° |
| C4 | C3 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C5 | C4 | H6 | 119.7° | 119.9° |
| C4 | C5 | H7 | 119.3° | 119.9° |
| C5 | C6 | C1 | 117.5° | 119.9° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H7 | 119.3° | 120.0° |
| C1 | C6 | C7 | 122.8° | 120.1° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.4° |
| C7 | C8 | O | 118.6° | 120.0° |
| C7 | C8 | N | 120.2° | 120.0° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| O | C8 | N | 121.2° | 120.0° |
| C8 | N | C9 | 132.0° | 120.6° |
| C8 | N | C15 | 116.0° | 120.7° |
| N | C9 | C10 | 111.5° | 108.8° |
| C9 | N | C15 | 112.0° | 118.7° |
| N | C9 | H11 | 109.0° | 109.6° |
| N | C9 | H10 | 108.9° | 109.6° |
| C9 | C10 | C11 | 111.8° | 109.3° |
| C9 | C10 | H12 | 108.9° | 109.5° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| C10 | C9 | H11 | 108.9° | 109.6° |
| C10 | C9 | H10 | 108.9° | 109.6° |
| C10 | C11 | C12 | 112.0° | 109.6° |
| C11 | C10 | H12 | 108.9° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.5° |
| C10 | C11 | H15 | 108.8° | 109.5° |
| C11 | C12 | C13 | 111.9° | 109.5° |
| C11 | C12 | C15 | 108.8° | 109.3° |
| C11 | C12 | H | 108.1° | 109.5° |
| C12 | C11 | H14 | 108.8° | 109.4° |
| C12 | C11 | H15 | 108.8° | 109.5° |
| C12 | C13 | C14 | 110.9° | 109.5° |
| C13 | C12 | C15 | 111.7° | 109.5° |
| C12 | C13 | H17 | 109.1° | 109.5° |
| C12 | C13 | H16 | 109.1° | 109.5° |
| C13 | C12 | H | 108.0° | 109.5° |
| C13 | C14 | O1 | 111.3° | 109.5° |
| C14 | C13 | H17 | 109.1° | 109.5° |
| C14 | C13 | H16 | 109.1° | 109.4° |
| C13 | C14 | H18 | 109.0° | 109.4° |
| C13 | C14 | H19 | 109.0° | 109.4° |
| O1 | C14 | H18 | 109.0° | 109.5° |
| O1 | C14 | H19 | 109.0° | 109.5° |
| C14 | O1 | H20 | 109.5° | 114.0° |
| C12 | C15 | N | 108.8° | 108.8° |
| C12 | C15 | H21 | 109.6° | 109.5° |
| C12 | C15 | H22 | 109.6° | 109.7° |
| C15 | C12 | H | 108.1° | 109.5° |
| N | C15 | H21 | 109.7° | 109.5° |
| N | C15 | H22 | 109.7° | 109.6° |
| H8 | C7 | H9 | 109.4° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.4° |
| H21 | C15 | H22 | 109.5° | 109.6° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H11 | C9 | H10 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 12.5° | 0.1° |
| C | S | C1 | C6 | 169.0° | 179.7° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.3° | 179.6° |
| S | C1 | C2 | C3 | 177.8° | 180.0° |
| S | C1 | C6 | C5 | 179.1° | 179.8° |
| S | C1 | C6 | C7 | 1.7° | 0.3° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 2.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C2 | C1 | C6 | C5 | 0.6° | 0.2° |
| C2 | C1 | C6 | C7 | 176.8° | 180.0° |
| C1 | C2 | C3 | H5 | 179.2° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C2 | C3 | C4 | H6 | 179.8° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.5° | 0.3° |
| C3 | C4 | C5 | H7 | 178.5° | 179.8° |
| C4 | C3 | C2 | H4 | 179.3° | 179.8° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.6° | 0.1° |
| C4 | C5 | C6 | C7 | 175.9° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 179.9° |
| C5 | C6 | C1 | C7 | 177.4° | 179.9° |
| C5 | C6 | C7 | C8 | 99.5° | 95.0° |
| C6 | C5 | C4 | H6 | 178.6° | 180.0° |
| C5 | C6 | C7 | H8 | 20.9° | 25.0° |
| C5 | C6 | C7 | H9 | 140.1° | 144.9° |
| C1 | C6 | C7 | C8 | 77.9° | 85.1° |
| C1 | C6 | C5 | H7 | 178.4° | 180.0° |
| C1 | C6 | C7 | H8 | 161.7° | 154.9° |
| C1 | C6 | C7 | H9 | 42.6° | 34.9° |
| C6 | C1 | C2 | H4 | 179.5° | 179.9° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 2.9° | 0.0° |
| C6 | C7 | C8 | N | 177.2° | 180.0° |
| C7 | C6 | C5 | H7 | 4.1° | 0.1° |
| C6 | C7 | H8 | H9 | 118.7° | 119.9° |
| C7 | C8 | O | N | 179.9° | 179.9° |
| C7 | C8 | N | C9 | 2.8° | 0.1° |
| C7 | C8 | N | C15 | 179.8° | 180.0° |
| C8 | C7 | H8 | H9 | 118.7° | 120.0° |
| O | C8 | N | C9 | 177.3° | 180.0° |
| O | C8 | N | C15 | 0.3° | 0.0° |
| O | C8 | C7 | H8 | 117.5° | 120.0° |
| O | C8 | C7 | H9 | 123.4° | 120.0° |
| C8 | N | C9 | C15 | 177.1° | 179.9° |
| C8 | N | C9 | C10 | 118.5° | 126.4° |
| C8 | N | C15 | C12 | 113.8° | 126.4° |
| N | C8 | C7 | H8 | 62.4° | 60.0° |
| N | C8 | C7 | H9 | 56.7° | 60.0° |
| C8 | N | C15 | H21 | 126.3° | 6.7° |
| C8 | N | C15 | H22 | 6.1° | 113.6° |
| C8 | N | C9 | H11 | 121.2° | 6.7° |
| C8 | N | C9 | H10 | 1.8° | 113.8° |
| N | C9 | C10 | H11 | 120.3° | 119.8° |
| N | C9 | C10 | H10 | 120.3° | 119.8° |
| N | C9 | C10 | C11 | 50.2° | 54.6° |
| C9 | N | C15 | C12 | 63.8° | 53.6° |
| N | C9 | C10 | H12 | 170.5° | 65.3° |
| N | C9 | C10 | H13 | 70.2° | 174.6° |
| C9 | N | C15 | H21 | 56.1° | 173.4° |
| C9 | N | C15 | H22 | 176.3° | 66.3° |
| N | C9 | H11 | H10 | 119.1° | 120.4° |
| C9 | C10 | C11 | H12 | 120.4° | 119.9° |
| C9 | C10 | C11 | H13 | 120.4° | 120.0° |
| C9 | C10 | C11 | C12 | 49.4° | 61.3° |
| C10 | C9 | N | C15 | 58.5° | 53.6° |
| C9 | C10 | H12 | H13 | 118.9° | 120.1° |
| C9 | C10 | C11 | H14 | 70.9° | 58.7° |
| C9 | C10 | C11 | H15 | 169.8° | 178.6° |
| C10 | C9 | H11 | H10 | 119.0° | 120.4° |
| C10 | C11 | C12 | H14 | 120.4° | 120.0° |
| C10 | C11 | C12 | H15 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 178.2° | 178.7° |
| C10 | C11 | C12 | C15 | 54.3° | 61.3° |
| C11 | C10 | H12 | H13 | 118.9° | 120.0° |
| C10 | C11 | C12 | H | 62.9° | 58.6° |
| C10 | C11 | H14 | H15 | 118.8° | 120.0° |
| C11 | C10 | C9 | H11 | 70.2° | 174.4° |
| C11 | C10 | C9 | H10 | 170.5° | 65.2° |
| C11 | C12 | C13 | C15 | 122.3° | 119.8° |
| C11 | C12 | C13 | H | 118.9° | 120.1° |
| C11 | C12 | C13 | C14 | 58.4° | 175.1° |
| C11 | C12 | C15 | H | 117.2° | 119.9° |
| C11 | C12 | C15 | N | 60.6° | 54.6° |
| C12 | C11 | C10 | H12 | 169.8° | 58.6° |
| C12 | C11 | C10 | H13 | 71.0° | 178.7° |
| C11 | C12 | C13 | H17 | 178.6° | 64.8° |
| C11 | C12 | C13 | H16 | 61.8° | 55.1° |
| C11 | C12 | C15 | H21 | 59.3° | 174.4° |
| C11 | C12 | C15 | H22 | 179.5° | 65.3° |
| C12 | C11 | H14 | H15 | 118.8° | 119.9° |
| C12 | C13 | C14 | H17 | 120.2° | 120.0° |
| C12 | C13 | C14 | H16 | 120.2° | 120.0° |
| C12 | C13 | C14 | O1 | 176.7° | 180.0° |
| C13 | C12 | C15 | H | 118.7° | 120.1° |
| C13 | C12 | C15 | N | 175.4° | 174.6° |
| C12 | C13 | H17 | H16 | 119.4° | 120.0° |
| C13 | C12 | C15 | H21 | 64.7° | 65.6° |
| C13 | C12 | C15 | H22 | 55.4° | 54.7° |
| C12 | C13 | C14 | H18 | 56.4° | 60.0° |
| C12 | C13 | C14 | H19 | 63.0° | 60.0° |
| C13 | C12 | C11 | H14 | 57.8° | 61.3° |
| C13 | C12 | C11 | H15 | 61.4° | 58.7° |
| C13 | C14 | O1 | H18 | 120.3° | 120.0° |
| C13 | C14 | O1 | H19 | 120.3° | 120.0° |
| C14 | C13 | C12 | C15 | 179.3° | 65.0° |
| C14 | C13 | H17 | H16 | 119.3° | 119.9° |
| C14 | C13 | C12 | H | 60.5° | 55.1° |
| C13 | C14 | H18 | H19 | 119.2° | 120.0° |
| C13 | C14 | O1 | H20 | 180.0° | 180.0° |
| O1 | C14 | C13 | H17 | 63.1° | 60.0° |
| O1 | C14 | C13 | H16 | 56.5° | 59.9° |
| O1 | C14 | H18 | H19 | 119.1° | 120.1° |
| C12 | C15 | N | H21 | 119.9° | 119.7° |
| C12 | C15 | N | H22 | 119.9° | 120.0° |
| C15 | C12 | C13 | H17 | 59.1° | 55.0° |
| C15 | C12 | C13 | H16 | 60.5° | 175.0° |
| C12 | C15 | H21 | H22 | 120.3° | 120.4° |
| C15 | C12 | C11 | H14 | 66.1° | 58.7° |
| C15 | C12 | C11 | H15 | 174.6° | 178.6° |
| N | C15 | H21 | H22 | 120.4° | 120.3° |
| N | C15 | C12 | H | 56.6° | 65.3° |
| C15 | N | C9 | H11 | 61.8° | 173.4° |
| C15 | N | C9 | H10 | 178.8° | 66.2° |
| H6 | C4 | C5 | H7 | 1.4° | 0.1° |
| H6 | C4 | C3 | H5 | 0.2° | 0.1° |
| H12 | C10 | C11 | H14 | 49.4° | 178.6° |
| H12 | C10 | C11 | H15 | 69.8° | 61.4° |
| H12 | C10 | C9 | H11 | 50.2° | 54.5° |
| H12 | C10 | C9 | H10 | 69.2° | 174.9° |
| H13 | C10 | C11 | H14 | 168.7° | 61.3° |
| H13 | C10 | C11 | H15 | 49.4° | 58.6° |
| H13 | C10 | C9 | H11 | 169.5° | 65.7° |
| H13 | C10 | C9 | H10 | 50.1° | 54.8° |
| H17 | C13 | C12 | H | 59.7° | 175.1° |
| H17 | C13 | C14 | H18 | 176.6° | 180.0° |
| H17 | C13 | C14 | H19 | 57.2° | 60.0° |
| H16 | C13 | C12 | H | 179.3° | 64.9° |
| H16 | C13 | C14 | H18 | 63.8° | 60.1° |
| H16 | C13 | C14 | H19 | 176.7° | 180.0° |
| H21 | C15 | C12 | H | 176.5° | 54.5° |
| H22 | C15 | C12 | H | 63.3° | 174.8° |
| H | C12 | C11 | H14 | 176.7° | 178.6° |
| H | C12 | C11 | H15 | 57.5° | 61.4° |
| H18 | C14 | O1 | H20 | 59.7° | 60.0° |
| H19 | C14 | O1 | H20 | 59.7° | 60.0° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.8° | 0.1° |
