A1B6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.78Å | |
| 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 | 1.38Å | 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 | 1.50Å | 1.46Å | |
| C9 | C10 | sing | 1.57Å | 1.54Å | |
| C10 | C11 | sing | 1.55Å | 1.55Å | |
| C11 | C12 | sing | 1.55Å | 1.55Å | |
| N | C12 | sing | 1.50Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| N1 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | C12 | sing | 1.55Å | 1.56Å | |
| C10 | C15 | sing | 1.56Å | 1.55Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| 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 | H | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | 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 | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 104.2° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C1 | C2 | 120.0° | 120.1° |
| S | C1 | C6 | 119.5° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.8° |
| C1 | C2 | H4 | 120.2° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.2° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.4° | 120.0° |
| C5 | C6 | C7 | 118.5° | 120.0° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C1 | C6 | C7 | 123.1° | 120.0° |
| C6 | C7 | C8 | 112.1° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | O | 120.5° | 119.9° |
| C7 | C8 | N | 116.7° | 120.0° |
| C8 | C7 | H8 | 108.8° | 109.4° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| O | C8 | N | 122.8° | 120.0° |
| C8 | N | C9 | 125.7° | 129.5° |
| C8 | N | C12 | 129.6° | 129.9° |
| N | C9 | C10 | 97.0° | 99.3° |
| C9 | N | C12 | 104.6° | 100.6° |
| N | C9 | H10 | 112.5° | 111.0° |
| N | C9 | H11 | 112.5° | 111.8° |
| C9 | C10 | C11 | 102.4° | 107.2° |
| C9 | C10 | C15 | 101.5° | 101.0° |
| C9 | C10 | H | 120.0° | 118.9° |
| C10 | C9 | H10 | 112.5° | 111.4° |
| C10 | C9 | H11 | 112.5° | 111.5° |
| C10 | C11 | C12 | 81.3° | 81.8° |
| C11 | C10 | C15 | 87.4° | 81.5° |
| C11 | C10 | H | 119.7° | 120.1° |
| C10 | C11 | H12 | 116.0° | 114.5° |
| C10 | C11 | H13 | 116.0° | 114.5° |
| C11 | C12 | N | 99.2° | 109.8° |
| C11 | C12 | C13 | 122.9° | 119.1° |
| C11 | C12 | C15 | 86.9° | 81.7° |
| C12 | C11 | H12 | 116.0° | 114.5° |
| C12 | C11 | H13 | 116.0° | 114.5° |
| N | C12 | C13 | 118.5° | 117.5° |
| N | C12 | C15 | 100.9° | 102.8° |
| C12 | C13 | C14 | 111.3° | 109.5° |
| C13 | C12 | C15 | 122.0° | 120.0° |
| C12 | C13 | H15 | 109.0° | 109.5° |
| C12 | C13 | H14 | 109.0° | 109.5° |
| C13 | C14 | N1 | 116.5° | 120.0° |
| C13 | C14 | O1 | 120.7° | 120.0° |
| C14 | C13 | H15 | 109.0° | 109.4° |
| C14 | C13 | H14 | 109.0° | 109.5° |
| N1 | C14 | O1 | 122.7° | 120.0° |
| C14 | N1 | H16 | 120.0° | 120.0° |
| C14 | N1 | H17 | 120.0° | 120.0° |
| C12 | C15 | C10 | 81.1° | 81.6° |
| C12 | C15 | H19 | 116.0° | 114.5° |
| C12 | C15 | H18 | 116.0° | 114.5° |
| C15 | C10 | H | 119.8° | 121.1° |
| C10 | C15 | H19 | 116.0° | 114.5° |
| C10 | C15 | H18 | 116.0° | 114.5° |
| H16 | N1 | H17 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H15 | C13 | H14 | 109.5° | 109.4° |
| H19 | C15 | H18 | 109.5° | 113.5° |
| H12 | C11 | H13 | 109.5° | 113.5° |
| H10 | C9 | H11 | 109.4° | 111.3° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H3 | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 8.8° | 0.0° |
| C | S | C1 | C6 | 171.0° | 179.7° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H3 | H1 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 179.9° | 179.7° |
| S | C1 | C2 | C3 | 180.0° | 180.0° |
| S | C1 | C6 | C5 | 179.1° | 179.7° |
| S | C1 | C6 | C7 | 3.1° | 0.3° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 0.0° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | C7 | 176.7° | 180.0° |
| C1 | C2 | C3 | H5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C2 | C3 | C4 | H6 | 179.6° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H7 | 179.4° | 179.8° |
| C4 | C3 | C2 | H4 | 179.4° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.3° | 0.1° |
| C4 | C5 | C6 | C7 | 176.6° | 180.0° |
| C5 | C4 | C3 | H5 | 179.5° | 180.0° |
| C5 | C6 | C1 | C7 | 177.8° | 180.0° |
| C5 | C6 | C7 | C8 | 111.8° | 95.0° |
| C6 | C5 | C4 | H6 | 179.4° | 180.0° |
| C5 | C6 | C7 | H8 | 8.6° | 25.0° |
| C5 | C6 | C7 | H9 | 127.8° | 145.0° |
| C1 | C6 | C7 | C8 | 70.5° | 85.0° |
| C1 | C6 | C5 | H7 | 178.7° | 180.0° |
| C1 | C6 | C7 | H8 | 169.1° | 155.0° |
| C1 | C6 | C7 | H9 | 49.9° | 35.0° |
| C6 | C1 | C2 | H4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 31.7° | 0.0° |
| C6 | C7 | C8 | N | 149.3° | 180.0° |
| C7 | C6 | C5 | H7 | 3.4° | 0.0° |
| C6 | C7 | H8 | H9 | 118.8° | 120.0° |
| C7 | C8 | O | N | 179.0° | 180.0° |
| C7 | C8 | N | C9 | 0.8° | 0.1° |
| C7 | C8 | N | C12 | 177.6° | 179.3° |
| C8 | C7 | H8 | H9 | 118.8° | 120.0° |
| O | C8 | N | C9 | 178.2° | 180.0° |
| O | C8 | N | C12 | 1.3° | 0.8° |
| O | C8 | C7 | H8 | 88.7° | 120.1° |
| O | C8 | C7 | H9 | 152.1° | 120.0° |
| C8 | N | C9 | C12 | 177.5° | 179.4° |
| C8 | N | C9 | C10 | 174.6° | 179.9° |
| C8 | N | C12 | C11 | 130.3° | 138.9° |
| C8 | N | C12 | C13 | 5.2° | 1.4° |
| C8 | N | C12 | C15 | 141.1° | 135.5° |
| N | C8 | C7 | H8 | 90.3° | 60.0° |
| N | C8 | C7 | H9 | 28.9° | 60.0° |
| C8 | N | C9 | H10 | 56.7° | 62.7° |
| C8 | N | C9 | H11 | 67.5° | 62.2° |
| N | C9 | C10 | H10 | 117.9° | 117.0° |
| N | C9 | C10 | H11 | 117.9° | 118.0° |
| N | C9 | C10 | C11 | 42.5° | 40.8° |
| C9 | N | C12 | C11 | 47.0° | 40.5° |
| C9 | N | C12 | C13 | 177.5° | 179.3° |
| C9 | N | C12 | C15 | 41.6° | 45.2° |
| N | C9 | C10 | C15 | 47.4° | 43.6° |
| N | C9 | C10 | H | 177.9° | 178.8° |
| N | C9 | H10 | H11 | 125.9° | 125.2° |
| C9 | C10 | C11 | C15 | 101.3° | 98.9° |
| C9 | C10 | C11 | H | 135.6° | 139.9° |
| C9 | C10 | C11 | C12 | 65.7° | 57.1° |
| C10 | C9 | N | C12 | 2.8° | 0.6° |
| C9 | C10 | C15 | C12 | 66.7° | 64.3° |
| C9 | C10 | C15 | H | 134.8° | 133.9° |
| C9 | C10 | C15 | H19 | 48.0° | 177.5° |
| C9 | C10 | C15 | H18 | 178.6° | 48.9° |
| C9 | C10 | C11 | H12 | 49.0° | 56.1° |
| C9 | C10 | C11 | H13 | 179.6° | 170.3° |
| C10 | C9 | H10 | H11 | 125.8° | 125.1° |
| C10 | C11 | C12 | H12 | 114.7° | 113.3° |
| C10 | C11 | C12 | H13 | 114.7° | 113.2° |
| C10 | C11 | C12 | N | 65.3° | 58.8° |
| C10 | C11 | C12 | C13 | 161.9° | 161.6° |
| C11 | C10 | C15 | C12 | 35.4° | 41.7° |
| C11 | C10 | C15 | H | 123.1° | 120.1° |
| C11 | C10 | C15 | H19 | 150.1° | 71.5° |
| C11 | C10 | C15 | H18 | 79.3° | 154.9° |
| C10 | C11 | H12 | H13 | 133.6° | 134.0° |
| C11 | C10 | C9 | H10 | 75.4° | 157.8° |
| C11 | C10 | C9 | H11 | 160.4° | 77.2° |
| C11 | C12 | N | C13 | 135.5° | 140.3° |
| C11 | C12 | N | C15 | 88.6° | 85.6° |
| C11 | C12 | C13 | C15 | 109.2° | 97.4° |
| C11 | C12 | C13 | C14 | 59.4° | 82.6° |
| C12 | C11 | C10 | H | 158.7° | 163.0° |
| C11 | C12 | C13 | H15 | 179.7° | 157.4° |
| C11 | C12 | C13 | H14 | 60.9° | 37.4° |
| C11 | C12 | C15 | H19 | 150.0° | 71.4° |
| C11 | C12 | C15 | H18 | 79.3° | 155.0° |
| C12 | C11 | H12 | H13 | 133.6° | 134.0° |
| N | C12 | C13 | C15 | 126.3° | 126.1° |
| N | C12 | C13 | C14 | 176.1° | 53.9° |
| N | C12 | C15 | C10 | 63.4° | 66.7° |
| N | C12 | C13 | H15 | 55.8° | 66.0° |
| N | C12 | C13 | H14 | 63.6° | 174.0° |
| N | C12 | C15 | H19 | 51.3° | 179.9° |
| N | C12 | C15 | H18 | 178.1° | 46.5° |
| N | C12 | C11 | H12 | 49.4° | 54.5° |
| N | C12 | C11 | H13 | 179.9° | 172.0° |
| C12 | N | C9 | H10 | 120.7° | 117.9° |
| C12 | N | C9 | H11 | 115.1° | 117.2° |
| C12 | C13 | C14 | H15 | 120.3° | 120.0° |
| C12 | C13 | C14 | H14 | 120.3° | 120.0° |
| C12 | C13 | C14 | N1 | 89.3° | 180.0° |
| C12 | C13 | C14 | O1 | 92.8° | 0.0° |
| C13 | C12 | C15 | C10 | 162.8° | 160.6° |
| C12 | C13 | H15 | H14 | 119.1° | 120.0° |
| C13 | C12 | C15 | H19 | 82.6° | 47.4° |
| C13 | C12 | C15 | H18 | 48.1° | 86.2° |
| C13 | C12 | C11 | H12 | 83.4° | 85.1° |
| C13 | C12 | C11 | H13 | 47.2° | 48.4° |
| C13 | C14 | N1 | O1 | 177.9° | 179.9° |
| C14 | C13 | C12 | C15 | 49.8° | 180.0° |
| C13 | C14 | N1 | H16 | 177.9° | 0.1° |
| C13 | C14 | N1 | H17 | 2.1° | 179.7° |
| C14 | C13 | H15 | H14 | 119.2° | 120.0° |
| C14 | N1 | H16 | H17 | 180.0° | 179.6° |
| N1 | C14 | C13 | H15 | 31.0° | 60.0° |
| N1 | C14 | C13 | H14 | 150.4° | 59.9° |
| O1 | C14 | N1 | H16 | 0.0° | 180.0° |
| O1 | C14 | N1 | H17 | 180.0° | 0.4° |
| O1 | C14 | C13 | H15 | 146.9° | 120.1° |
| O1 | C14 | C13 | H14 | 27.5° | 120.0° |
| C12 | C15 | C10 | H19 | 114.7° | 113.2° |
| C12 | C15 | C10 | H18 | 114.7° | 113.2° |
| C12 | C15 | C10 | H | 158.4° | 161.8° |
| C15 | C12 | C13 | H15 | 70.5° | 60.0° |
| C15 | C12 | C13 | H14 | 170.1° | 60.0° |
| C12 | C15 | H19 | H18 | 133.7° | 134.1° |
| C15 | C12 | C11 | H12 | 150.0° | 155.1° |
| C15 | C12 | C11 | H13 | 79.5° | 71.4° |
| C10 | C15 | H19 | H18 | 133.7° | 134.1° |
| C15 | C10 | C11 | H12 | 150.3° | 155.0° |
| C15 | C10 | C11 | H13 | 79.1° | 71.4° |
| C15 | C10 | C9 | H10 | 165.3° | 73.4° |
| C15 | C10 | C9 | H11 | 70.6° | 161.6° |
| H6 | C4 | C5 | H7 | 0.6° | 0.0° |
| H6 | C4 | C3 | H5 | 0.4° | 0.3° |
| H | C10 | C15 | H19 | 86.9° | 48.6° |
| H | C10 | C15 | H18 | 43.8° | 85.0° |
| H | C10 | C11 | H12 | 86.6° | 83.8° |
| H | C10 | C11 | H13 | 44.0° | 49.8° |
| H | C10 | C9 | H10 | 60.0° | 61.8° |
| H | C10 | C9 | H11 | 64.2° | 63.2° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.7° | 0.2° |
