A1B6C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.81Å | |
| 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 | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.41Å | 1.43Å | |
| N | C7 | sing | 1.35Å | 1.40Å | |
| O | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O1 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | N | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.52Å | 1.51Å | |
| C16 | C15 | sing | 1.52Å | 1.50Å | |
| O2 | C16 | sing | 1.43Å | 1.44Å | |
| C5 | O2 | sing | 1.37Å | 1.38Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H9 | 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 | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | 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 | 102.9° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.4° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 122.0° | 120.2° |
| S | C1 | C6 | 117.9° | 120.2° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C2 | C1 | C6 | 120.1° | 119.6° |
| C1 | C2 | H4 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.7° | 120.4° |
| C2 | C3 | H5 | 119.6° | 119.8° |
| C3 | C2 | H4 | 120.2° | 119.9° |
| C3 | C4 | C5 | 120.0° | 119.8° |
| C3 | C4 | H6 | 120.0° | 120.1° |
| C4 | C3 | H5 | 119.6° | 119.8° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | O2 | 115.0° | 120.3° |
| C5 | C4 | H6 | 120.0° | 120.1° |
| C5 | C6 | C1 | 119.4° | 120.1° |
| C5 | C6 | N | 121.1° | 119.0° |
| C6 | C5 | O2 | 124.6° | 119.7° |
| C1 | C6 | N | 119.3° | 120.9° |
| C6 | N | C7 | 117.7° | 121.0° |
| C6 | N | C14 | 113.9° | 118.1° |
| N | C7 | O | 120.9° | 120.0° |
| N | C7 | N1 | 115.8° | 120.0° |
| C7 | N | C14 | 121.7° | 121.0° |
| O | C7 | N1 | 123.2° | 120.0° |
| C7 | N1 | C8 | 126.8° | 120.6° |
| C7 | N1 | C13 | 118.2° | 120.6° |
| N1 | C8 | C9 | 112.0° | 108.8° |
| C8 | N1 | C13 | 114.0° | 118.8° |
| N1 | C8 | H7 | 108.8° | 109.6° |
| N1 | C8 | H8 | 108.8° | 109.6° |
| C8 | C9 | C10 | 111.4° | 109.3° |
| C9 | C8 | H7 | 108.8° | 109.5° |
| C9 | C8 | H8 | 108.9° | 109.6° |
| C8 | C9 | H9 | 109.0° | 109.6° |
| C8 | C9 | H10 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.2° | 109.6° |
| C9 | C10 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.4° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | H10 | 109.0° | 109.5° |
| C10 | C11 | C12 | 110.8° | 109.5° |
| C10 | C11 | C13 | 109.7° | 109.3° |
| C11 | C10 | H11 | 109.0° | 109.4° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C10 | C11 | H | 107.1° | 109.6° |
| C11 | C12 | N2 | 115.9° | 120.0° |
| C11 | C12 | O1 | 121.0° | 120.0° |
| C12 | C11 | C13 | 114.5° | 109.5° |
| C12 | C11 | H | 107.3° | 109.5° |
| N2 | C12 | O1 | 123.1° | 120.0° |
| C12 | N2 | H14 | 120.0° | 120.0° |
| C12 | N2 | H13 | 120.0° | 120.0° |
| C11 | C13 | N1 | 110.0° | 108.7° |
| C11 | C13 | H15 | 109.4° | 109.6° |
| C11 | C13 | H16 | 109.3° | 109.6° |
| C13 | C11 | H | 107.1° | 109.5° |
| N1 | C13 | H15 | 109.3° | 109.6° |
| N1 | C13 | H16 | 109.4° | 109.6° |
| N | C14 | C15 | 111.2° | 110.3° |
| N | C14 | H17 | 109.1° | 109.4° |
| N | C14 | H18 | 109.0° | 109.4° |
| C14 | C15 | C16 | 110.3° | 112.5° |
| C14 | C15 | H19 | 109.3° | 108.9° |
| C14 | C15 | H20 | 109.3° | 108.8° |
| C15 | C14 | H17 | 109.0° | 109.3° |
| C15 | C14 | H18 | 109.0° | 109.3° |
| C15 | C16 | O2 | 111.0° | 111.2° |
| C16 | C15 | H19 | 109.2° | 108.9° |
| C16 | C15 | H20 | 109.3° | 108.8° |
| C15 | C16 | H21 | 109.1° | 109.1° |
| C15 | C16 | H22 | 109.1° | 109.1° |
| C16 | O2 | C5 | 117.9° | 116.4° |
| O2 | C16 | H21 | 109.1° | 109.2° |
| O2 | C16 | H22 | 109.1° | 109.0° |
| H7 | C8 | H8 | 109.5° | 109.7° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.7° |
| H19 | C15 | H20 | 109.5° | 108.8° |
| H14 | N2 | H13 | 120.0° | 120.1° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.4° | 109.2° |
| H21 | C16 | H22 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 4.9° | 0.0° |
| C | S | C1 | C6 | 175.6° | 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 | 179.5° | 179.7° |
| S | C1 | C2 | C3 | 179.8° | 180.0° |
| S | C1 | C6 | C5 | 179.8° | 179.4° |
| S | C1 | C6 | N | 5.5° | 0.8° |
| 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 | 0.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.7° |
| C2 | C1 | C6 | C5 | 0.7° | 0.3° |
| C2 | C1 | C6 | N | 174.0° | 179.5° |
| C1 | C2 | C3 | H5 | 179.8° | 179.8° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C2 | C3 | C4 | H6 | 179.0° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.1° |
| C3 | C4 | C5 | O2 | 172.2° | 179.3° |
| C4 | C3 | C2 | H4 | 179.8° | 179.6° |
| C4 | C5 | C6 | O2 | 172.5° | 179.4° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | N | 174.8° | 179.3° |
| C4 | C5 | O2 | C16 | 143.4° | 111.8° |
| C5 | C4 | C3 | H5 | 179.0° | 180.0° |
| C5 | C6 | C1 | N | 174.8° | 179.8° |
| C5 | C6 | N | C7 | 117.1° | 114.5° |
| C5 | C6 | N | C14 | 35.0° | 65.6° |
| C6 | C5 | O2 | C16 | 43.8° | 68.8° |
| C6 | C5 | C4 | H6 | 179.0° | 179.6° |
| C1 | C6 | N | C7 | 68.3° | 65.7° |
| C1 | C6 | N | C14 | 139.7° | 114.3° |
| C1 | C6 | C5 | O2 | 172.3° | 178.9° |
| C6 | C1 | C2 | H4 | 179.3° | 180.0° |
| C6 | N | C7 | C14 | 149.7° | 179.9° |
| C6 | N | C7 | O | 19.0° | 166.1° |
| C6 | N | C7 | N1 | 163.5° | 13.9° |
| C6 | N | C14 | C15 | 90.4° | 81.6° |
| N | C6 | C5 | O2 | 2.3° | 1.3° |
| C6 | N | C14 | H17 | 29.9° | 158.1° |
| C6 | N | C14 | H18 | 149.3° | 38.6° |
| N | C7 | O | N1 | 177.2° | 180.0° |
| N | C7 | N1 | C8 | 28.6° | 10.3° |
| N | C7 | N1 | C13 | 163.3° | 170.0° |
| C7 | N | C14 | C15 | 60.4° | 98.5° |
| C7 | N | C14 | H17 | 179.4° | 21.8° |
| C7 | N | C14 | H18 | 59.9° | 141.3° |
| O | C7 | N1 | C8 | 154.1° | 169.8° |
| O | C7 | N1 | C13 | 14.1° | 9.9° |
| O | C7 | N | C14 | 130.7° | 13.9° |
| C7 | N1 | C8 | C13 | 168.6° | 179.7° |
| C7 | N1 | C8 | C9 | 112.8° | 126.1° |
| C7 | N1 | C13 | C11 | 111.3° | 126.1° |
| N1 | C7 | N | C14 | 46.7° | 166.1° |
| C7 | N1 | C8 | H7 | 126.8° | 114.2° |
| C7 | N1 | C8 | H8 | 7.6° | 6.3° |
| C7 | N1 | C13 | H15 | 128.6° | 6.3° |
| C7 | N1 | C13 | H16 | 8.7° | 114.1° |
| N1 | C8 | C9 | H7 | 120.4° | 119.8° |
| N1 | C8 | C9 | H8 | 120.4° | 119.8° |
| N1 | C8 | C9 | C10 | 51.4° | 54.6° |
| C8 | N1 | C13 | C11 | 58.3° | 53.6° |
| N1 | C8 | H7 | H8 | 118.9° | 120.4° |
| C8 | N1 | C13 | H15 | 61.8° | 173.4° |
| C8 | N1 | C13 | H16 | 178.4° | 66.2° |
| N1 | C8 | C9 | H9 | 171.7° | 174.6° |
| N1 | C8 | C9 | H10 | 68.9° | 65.3° |
| C8 | C9 | C10 | H9 | 120.3° | 120.0° |
| C8 | C9 | C10 | H10 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 52.2° | 61.4° |
| C9 | C8 | N1 | C13 | 55.7° | 53.6° |
| C9 | C8 | H7 | H8 | 118.9° | 120.3° |
| C8 | C9 | C10 | H11 | 68.1° | 178.6° |
| C8 | C9 | C10 | H12 | 172.4° | 58.7° |
| C8 | C9 | H9 | H10 | 119.1° | 120.1° |
| C9 | C10 | C11 | H11 | 120.3° | 120.0° |
| C9 | C10 | C11 | H12 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 177.8° | 178.7° |
| C9 | C10 | C11 | C13 | 54.8° | 61.4° |
| C10 | C9 | C8 | H7 | 68.9° | 65.2° |
| C10 | C9 | C8 | H8 | 171.8° | 174.4° |
| C9 | C10 | H11 | H12 | 119.2° | 119.9° |
| C9 | C10 | C11 | H | 61.1° | 58.6° |
| C10 | C9 | H9 | H10 | 119.1° | 120.0° |
| C10 | C11 | C12 | C13 | 124.7° | 119.8° |
| C10 | C11 | C12 | H | 116.6° | 120.1° |
| C10 | C11 | C12 | N2 | 85.5° | 180.0° |
| C10 | C11 | C12 | O1 | 95.3° | 0.0° |
| C10 | C11 | C13 | H | 115.9° | 120.0° |
| C10 | C11 | C13 | N1 | 56.9° | 54.6° |
| C11 | C10 | H11 | H12 | 119.2° | 120.0° |
| C10 | C11 | C13 | H15 | 63.1° | 174.4° |
| C10 | C11 | C13 | H16 | 177.0° | 65.1° |
| C11 | C10 | C9 | H9 | 172.5° | 178.6° |
| C11 | C10 | C9 | H10 | 68.1° | 58.6° |
| C11 | C12 | N2 | O1 | 179.1° | 180.0° |
| C12 | C11 | C13 | H | 118.8° | 120.0° |
| C12 | C11 | C13 | N1 | 177.8° | 174.6° |
| C12 | C11 | C10 | H11 | 61.9° | 58.6° |
| C12 | C11 | C10 | H12 | 57.6° | 61.3° |
| C12 | C11 | C13 | H15 | 62.2° | 65.7° |
| C12 | C11 | C13 | H16 | 57.7° | 54.8° |
| C11 | C12 | N2 | H14 | 179.1° | 180.0° |
| C11 | C12 | N2 | H13 | 0.9° | 0.0° |
| N2 | C12 | C11 | C13 | 149.7° | 60.1° |
| C12 | N2 | H14 | H13 | 180.0° | 179.9° |
| N2 | C12 | C11 | H | 31.1° | 59.9° |
| O1 | C12 | C11 | C13 | 29.4° | 119.8° |
| O1 | C12 | N2 | H14 | 0.0° | 0.1° |
| O1 | C12 | N2 | H13 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 148.1° | 120.1° |
| C11 | C13 | N1 | H15 | 120.1° | 119.8° |
| C11 | C13 | N1 | H16 | 120.0° | 119.7° |
| C13 | C11 | C10 | H11 | 65.5° | 178.5° |
| C13 | C11 | C10 | H12 | 175.0° | 58.6° |
| C11 | C13 | H15 | H16 | 119.8° | 120.4° |
| C13 | N1 | C8 | H7 | 64.6° | 66.1° |
| C13 | N1 | C8 | H8 | 176.1° | 173.4° |
| N1 | C13 | H15 | H16 | 119.8° | 120.3° |
| N1 | C13 | C11 | H | 59.0° | 65.4° |
| N | C14 | C15 | H17 | 120.3° | 120.3° |
| N | C14 | C15 | H18 | 120.3° | 120.3° |
| N | C14 | C15 | C16 | 53.9° | 63.5° |
| N | C14 | C15 | H19 | 174.0° | 175.6° |
| N | C14 | C15 | H20 | 66.2° | 57.1° |
| N | C14 | H17 | H18 | 119.2° | 119.6° |
| C14 | C15 | C16 | H19 | 120.1° | 120.8° |
| C14 | C15 | C16 | H20 | 120.1° | 120.7° |
| C14 | C15 | C16 | O2 | 34.4° | 66.5° |
| C14 | C15 | H19 | H20 | 119.6° | 118.5° |
| C15 | C14 | H17 | H18 | 119.2° | 119.5° |
| C14 | C15 | C16 | H21 | 154.6° | 53.9° |
| C14 | C15 | C16 | H22 | 85.9° | 173.1° |
| C15 | C16 | O2 | H21 | 120.2° | 120.4° |
| C15 | C16 | O2 | H22 | 120.2° | 120.4° |
| C15 | C16 | O2 | C5 | 87.0° | 86.5° |
| C16 | C15 | H19 | H20 | 119.6° | 118.5° |
| C16 | C15 | C14 | H17 | 66.4° | 176.2° |
| C16 | C15 | C14 | H18 | 174.2° | 56.7° |
| C15 | C16 | H21 | H22 | 119.3° | 119.1° |
| O2 | C16 | C15 | H19 | 85.8° | 172.6° |
| O2 | C16 | C15 | H20 | 154.5° | 54.1° |
| O2 | C16 | H21 | H22 | 119.3° | 119.1° |
| O2 | C5 | C4 | H6 | 7.8° | 0.9° |
| C5 | O2 | C16 | H21 | 152.8° | 33.9° |
| C5 | O2 | C16 | H22 | 33.3° | 153.1° |
| H6 | C4 | C3 | H5 | 1.0° | 0.3° |
| H7 | C8 | C9 | H9 | 51.3° | 54.8° |
| H7 | C8 | C9 | H10 | 170.8° | 174.9° |
| H8 | C8 | C9 | H9 | 67.9° | 65.6° |
| H8 | C8 | C9 | H10 | 51.5° | 54.5° |
| H11 | C10 | C11 | H | 178.6° | 61.5° |
| H11 | C10 | C9 | H9 | 52.2° | 58.6° |
| H11 | C10 | C9 | H10 | 171.6° | 61.4° |
| H12 | C10 | C11 | H | 59.1° | 178.6° |
| H12 | C10 | C9 | H9 | 67.3° | 61.3° |
| H12 | C10 | C9 | H10 | 52.1° | 178.7° |
| H15 | C13 | C11 | H | 179.0° | 54.4° |
| H16 | C13 | C11 | H | 61.1° | 174.9° |
| H19 | C15 | C14 | H17 | 53.7° | 55.3° |
| H19 | C15 | C14 | H18 | 65.7° | 64.1° |
| H19 | C15 | C16 | H21 | 34.5° | 66.9° |
| H19 | C15 | C16 | H22 | 154.0° | 52.3° |
| H20 | C15 | C14 | H17 | 173.5° | 63.2° |
| H20 | C15 | C14 | H18 | 54.1° | 177.4° |
| H20 | C15 | C16 | H21 | 85.3° | 174.6° |
| H20 | C15 | C16 | H22 | 34.3° | 66.2° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.2° | 0.1° |
