A1B33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.82Å | |
| 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 | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.51Å | |
| O | C7 | doub | 1.22Å | 1.23Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O1 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | 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 | 104.0° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.4° | 109.5° |
| S | C1 | C2 | 121.6° | 120.2° |
| S | C1 | C6 | 119.0° | 120.2° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C1 | C6 | 119.4° | 119.7° |
| C1 | C2 | H4 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.4° |
| C2 | C3 | H5 | 119.8° | 119.8° |
| C3 | C2 | H4 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.4° |
| C3 | C4 | H6 | 119.9° | 119.8° |
| C4 | C3 | H5 | 119.8° | 119.8° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | H6 | 119.9° | 119.8° |
| C4 | C5 | H7 | 119.9° | 120.1° |
| C5 | C6 | C1 | 119.3° | 119.6° |
| C5 | C6 | C7 | 119.5° | 120.2° |
| C6 | C5 | H7 | 119.9° | 120.0° |
| C1 | C6 | C7 | 120.0° | 120.2° |
| C6 | C7 | O | 118.6° | 120.0° |
| C6 | C7 | N | 119.1° | 119.9° |
| O | C7 | N | 122.2° | 120.0° |
| C7 | N | C8 | 126.7° | 120.7° |
| C7 | N | C13 | 119.0° | 120.6° |
| N | C8 | C9 | 111.7° | 108.8° |
| C8 | N | C13 | 114.2° | 118.7° |
| N | C8 | H8 | 108.9° | 109.6° |
| N | C8 | H9 | 108.9° | 109.7° |
| C8 | C9 | C10 | 111.8° | 109.3° |
| C9 | C8 | H8 | 108.9° | 109.6° |
| C9 | C8 | H9 | 108.9° | 109.6° |
| C8 | C9 | H10 | 108.9° | 109.5° |
| C8 | C9 | H11 | 108.9° | 109.5° |
| C9 | C10 | C11 | 109.8° | 109.6° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C10 | C9 | H10 | 108.9° | 109.5° |
| C10 | C9 | H11 | 108.9° | 109.5° |
| C10 | C11 | C12 | 113.4° | 109.5° |
| C10 | C11 | C13 | 107.1° | 109.3° |
| C11 | C10 | H12 | 109.4° | 109.4° |
| C11 | C10 | H13 | 109.4° | 109.4° |
| C10 | C11 | H | 108.1° | 109.5° |
| C11 | C12 | N1 | 116.0° | 120.0° |
| C11 | C12 | O1 | 121.1° | 120.0° |
| C12 | C11 | C13 | 111.5° | 109.5° |
| C12 | C11 | H | 108.4° | 109.6° |
| N1 | C12 | O1 | 122.7° | 120.0° |
| C12 | N1 | H15 | 120.0° | 120.0° |
| C12 | N1 | H14 | 120.0° | 120.0° |
| C11 | C13 | N | 110.0° | 108.9° |
| C11 | C13 | H16 | 109.3° | 109.6° |
| C11 | C13 | H17 | 109.4° | 109.6° |
| C13 | C11 | H | 108.3° | 109.5° |
| N | C13 | H16 | 109.4° | 109.6° |
| N | C13 | H17 | 109.4° | 109.7° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.6° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.6° |
| H2 | C | H1 | 109.4° | 109.5° |
| 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 | 22.5° | 0.0° |
| C | S | C1 | C6 | 156.0° | 179.8° |
| 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 | 178.4° | 179.8° |
| S | C1 | C2 | C3 | 180.0° | 179.9° |
| S | C1 | C6 | C5 | 178.1° | 179.7° |
| S | C1 | C6 | C7 | 14.5° | 0.2° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 0.1° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.2° | 0.6° |
| C2 | C1 | C6 | C5 | 3.4° | 0.0° |
| C2 | C1 | C6 | C7 | 164.0° | 180.0° |
| C1 | C2 | C3 | H5 | 178.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 2.2° | 0.5° |
| C3 | C2 | C1 | C6 | 1.6° | 0.3° |
| C2 | C3 | C4 | H6 | 177.8° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | H7 | 179.7° | 179.8° |
| C4 | C3 | C2 | H4 | 178.8° | 179.8° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.5° | 0.1° |
| C4 | C5 | C6 | C7 | 165.0° | 180.0° |
| C5 | C4 | C3 | H5 | 177.8° | 180.0° |
| C5 | C6 | C1 | C7 | 167.4° | 179.9° |
| C5 | C6 | C7 | O | 77.3° | 125.9° |
| C5 | C6 | C7 | N | 103.1° | 54.1° |
| C6 | C5 | C4 | H6 | 179.7° | 180.0° |
| C1 | C6 | C7 | O | 90.1° | 54.1° |
| C1 | C6 | C7 | N | 89.5° | 126.0° |
| C1 | C6 | C5 | H7 | 177.5° | 180.0° |
| C6 | C1 | C2 | H4 | 178.4° | 180.0° |
| C6 | C7 | O | N | 179.6° | 180.0° |
| C6 | C7 | N | C8 | 3.5° | 5.8° |
| C6 | C7 | N | C13 | 179.9° | 174.3° |
| C7 | C6 | C5 | H7 | 15.0° | 0.0° |
| O | C7 | N | C8 | 176.9° | 174.2° |
| O | C7 | N | C13 | 0.4° | 5.7° |
| C7 | N | C8 | C13 | 176.7° | 179.9° |
| C7 | N | C8 | C9 | 132.0° | 126.3° |
| C7 | N | C13 | C11 | 123.6° | 126.3° |
| C7 | N | C8 | H8 | 107.7° | 6.5° |
| C7 | N | C8 | H9 | 11.7° | 113.8° |
| C7 | N | C13 | H16 | 116.3° | 113.8° |
| C7 | N | C13 | H17 | 3.5° | 6.4° |
| N | C8 | C9 | H8 | 120.3° | 119.8° |
| N | C8 | C9 | H9 | 120.3° | 120.0° |
| N | C8 | C9 | C10 | 48.4° | 54.6° |
| C8 | N | C13 | C11 | 59.4° | 53.6° |
| N | C8 | H8 | H9 | 119.0° | 120.4° |
| C8 | N | C13 | H16 | 60.6° | 66.3° |
| C8 | N | C13 | H17 | 179.5° | 173.5° |
| N | C8 | C9 | H10 | 168.8° | 174.6° |
| N | C8 | C9 | H11 | 71.9° | 65.3° |
| C8 | C9 | C10 | H10 | 120.4° | 120.0° |
| C8 | C9 | C10 | H11 | 120.3° | 119.9° |
| C8 | C9 | C10 | C11 | 54.6° | 61.3° |
| C9 | C8 | N | C13 | 51.3° | 53.6° |
| C9 | C8 | H8 | H9 | 119.0° | 120.3° |
| C8 | C9 | C10 | H12 | 65.4° | 178.6° |
| C8 | C9 | C10 | H13 | 174.7° | 58.7° |
| C8 | C9 | H10 | H11 | 118.9° | 120.1° |
| C9 | C10 | C11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | H13 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 175.8° | 178.7° |
| C9 | C10 | C11 | C13 | 60.9° | 61.3° |
| C10 | C9 | C8 | H8 | 71.9° | 174.4° |
| C10 | C9 | C8 | H9 | 168.8° | 65.3° |
| C9 | C10 | H12 | H13 | 119.9° | 120.0° |
| C9 | C10 | C11 | H | 55.6° | 58.6° |
| C10 | C9 | H10 | H11 | 119.0° | 120.1° |
| C10 | C11 | C12 | C13 | 120.9° | 119.8° |
| C10 | C11 | C12 | H | 120.1° | 120.1° |
| C10 | C11 | C12 | N1 | 107.6° | 180.0° |
| C10 | C11 | C12 | O1 | 77.3° | 0.0° |
| C10 | C11 | C13 | H | 116.4° | 119.9° |
| C10 | C11 | C13 | N | 62.7° | 54.6° |
| C11 | C10 | H12 | H13 | 119.9° | 119.9° |
| C10 | C11 | C13 | H16 | 57.4° | 65.3° |
| C10 | C11 | C13 | H17 | 177.2° | 174.6° |
| C11 | C10 | C9 | H10 | 175.0° | 178.7° |
| C11 | C10 | C9 | H11 | 65.7° | 58.5° |
| C11 | C12 | N1 | O1 | 175.0° | 179.9° |
| C12 | C11 | C13 | H | 119.1° | 120.2° |
| C12 | C11 | C13 | N | 172.8° | 174.6° |
| C11 | C12 | N1 | H15 | 175.0° | 180.0° |
| C11 | C12 | N1 | H14 | 5.0° | 0.2° |
| C12 | C11 | C10 | H12 | 64.2° | 58.7° |
| C12 | C11 | C10 | H13 | 55.7° | 61.3° |
| C12 | C11 | C13 | H16 | 67.1° | 54.7° |
| C12 | C11 | C13 | H17 | 52.7° | 65.5° |
| N1 | C12 | C11 | C13 | 131.5° | 60.2° |
| C12 | N1 | H15 | H14 | 180.0° | 179.8° |
| N1 | C12 | C11 | H | 12.5° | 59.9° |
| O1 | C12 | C11 | C13 | 43.6° | 119.8° |
| O1 | C12 | N1 | H15 | 0.0° | 0.1° |
| O1 | C12 | N1 | H14 | 180.0° | 179.7° |
| O1 | C12 | C11 | H | 162.6° | 120.0° |
| C11 | C13 | N | H16 | 120.1° | 119.8° |
| C11 | C13 | N | H17 | 120.1° | 119.9° |
| C13 | C11 | C10 | H12 | 59.2° | 178.7° |
| C13 | C11 | C10 | H13 | 179.1° | 58.7° |
| C11 | C13 | H16 | H17 | 119.8° | 120.2° |
| C13 | N | C8 | H8 | 69.0° | 173.4° |
| C13 | N | C8 | H9 | 171.6° | 66.3° |
| N | C13 | H16 | H17 | 119.8° | 120.4° |
| N | C13 | C11 | H | 53.7° | 65.3° |
| H6 | C4 | C5 | H7 | 0.3° | 0.0° |
| H6 | C4 | C3 | H5 | 2.2° | 0.2° |
| H8 | C8 | C9 | H10 | 48.5° | 65.6° |
| H8 | C8 | C9 | H11 | 167.8° | 54.5° |
| H9 | C8 | C9 | H10 | 70.9° | 54.6° |
| H9 | C8 | C9 | H11 | 48.4° | 174.7° |
| H12 | C10 | C11 | H | 175.6° | 61.5° |
| H12 | C10 | C9 | H10 | 54.9° | 58.7° |
| H12 | C10 | C9 | H11 | 174.2° | 61.5° |
| H13 | C10 | C11 | H | 64.5° | 178.6° |
| H13 | C10 | C9 | H10 | 65.0° | 61.3° |
| H13 | C10 | C9 | H11 | 54.4° | 178.5° |
| H16 | C13 | C11 | H | 173.8° | 174.8° |
| H17 | C13 | C11 | H | 66.4° | 54.7° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.2° | 0.3° |
