A1B59
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 | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C7 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| O | C11 | doub | 1.21Å | 1.22Å | |
| C11 | N | sing | 1.35Å | 1.35Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| N1 | C16 | sing | 1.35Å | 1.32Å | |
| C16 | O1 | doub | 1.21Å | 1.23Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| N | C17 | sing | 1.47Å | 1.47Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | 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 | 103.8° | 103.0° |
| S | C | H2 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 120.5° | 120.1° |
| S | C1 | C9 | 119.3° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C2 | C1 | C9 | 119.8° | 119.8° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | H5 | 119.5° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 122.1° | 120.0° |
| C3 | C4 | C8 | 118.4° | 120.1° |
| C4 | C3 | H5 | 119.5° | 119.9° |
| C4 | C5 | C6 | 121.5° | 117.5° |
| C4 | C5 | C7 | 120.6° | 117.5° |
| C5 | C4 | C8 | 119.2° | 119.9° |
| C4 | C5 | H6 | 114.7° | 115.6° |
| C5 | C6 | C7 | 60.5° | 60.0° |
| C6 | C5 | C7 | 59.1° | 60.0° |
| C6 | C5 | H6 | 114.9° | 117.5° |
| C5 | C6 | H8 | 119.9° | 117.5° |
| C5 | C6 | H7 | 119.9° | 117.5° |
| C6 | C7 | C5 | 60.4° | 60.0° |
| C7 | C6 | H8 | 119.9° | 117.4° |
| C7 | C6 | H7 | 119.9° | 117.5° |
| C6 | C7 | H10 | 119.9° | 117.5° |
| C6 | C7 | H9 | 119.9° | 117.6° |
| C7 | C5 | H6 | 114.9° | 117.5° |
| C5 | C7 | H10 | 119.9° | 117.5° |
| C5 | C7 | H9 | 119.9° | 117.5° |
| C4 | C8 | C9 | 122.2° | 120.1° |
| C4 | C8 | H11 | 118.9° | 120.0° |
| C8 | C9 | C1 | 118.3° | 119.9° |
| C8 | C9 | C10 | 115.3° | 120.1° |
| C9 | C8 | H11 | 118.9° | 119.9° |
| C1 | C9 | C10 | 126.0° | 120.0° |
| C9 | C10 | C11 | 114.4° | 109.5° |
| C9 | C10 | H13 | 108.2° | 109.5° |
| C9 | C10 | H12 | 108.2° | 109.5° |
| C10 | C11 | O | 121.4° | 119.9° |
| C10 | C11 | N | 116.5° | 120.0° |
| C11 | C10 | H13 | 108.2° | 109.4° |
| C11 | C10 | H12 | 108.2° | 109.5° |
| O | C11 | N | 122.0° | 120.0° |
| C11 | N | C12 | 124.4° | 120.6° |
| C11 | N | C17 | 120.7° | 120.6° |
| N | C12 | C13 | 111.5° | 108.8° |
| C12 | N | C17 | 114.7° | 118.7° |
| N | C12 | H15 | 109.0° | 109.6° |
| N | C12 | H14 | 109.0° | 109.7° |
| C12 | C13 | C14 | 110.5° | 109.3° |
| C12 | C13 | H16 | 109.2° | 109.5° |
| C12 | C13 | H17 | 109.2° | 109.5° |
| C13 | C12 | H15 | 109.0° | 109.6° |
| C13 | C12 | H14 | 109.0° | 109.6° |
| C13 | C14 | C15 | 111.0° | 109.6° |
| C14 | C13 | H16 | 109.2° | 109.5° |
| C14 | C13 | H17 | 109.2° | 109.5° |
| C13 | C14 | H18 | 109.1° | 109.5° |
| C13 | C14 | H19 | 109.1° | 109.5° |
| C14 | C15 | C16 | 111.6° | 109.5° |
| C14 | C15 | C17 | 106.2° | 109.3° |
| C14 | C15 | H | 108.7° | 109.5° |
| C15 | C14 | H18 | 109.1° | 109.4° |
| C15 | C14 | H19 | 109.1° | 109.5° |
| C15 | C16 | N1 | 116.0° | 120.0° |
| C15 | C16 | O1 | 121.2° | 120.0° |
| C16 | C15 | C17 | 112.7° | 109.5° |
| C16 | C15 | H | 108.9° | 109.5° |
| N1 | C16 | O1 | 122.8° | 120.0° |
| C16 | N1 | H21 | 120.0° | 120.0° |
| C16 | N1 | H20 | 120.0° | 120.0° |
| C15 | C17 | N | 110.1° | 108.8° |
| C17 | C15 | H | 108.7° | 109.5° |
| C15 | C17 | H22 | 109.3° | 109.6° |
| C15 | C17 | H23 | 109.3° | 109.6° |
| N | C17 | H22 | 109.3° | 109.6° |
| N | C17 | H23 | 109.3° | 109.7° |
| H21 | N1 | H20 | 120.0° | 120.0° |
| H8 | C6 | H7 | 109.5° | 115.6° |
| H10 | C7 | H9 | 109.5° | 115.5° |
| H13 | C10 | H12 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.6° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H15 | C12 | H14 | 109.4° | 109.6° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 14.3° | 0.0° |
| C | S | C1 | C9 | 172.8° | 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 | C9 | 172.9° | 179.8° |
| S | C1 | C2 | C3 | 168.3° | 180.0° |
| S | C1 | C9 | C8 | 170.3° | 179.7° |
| S | C1 | C9 | C10 | 2.7° | 0.2° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| S | C1 | C2 | H4 | 11.7° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.2° | 0.5° |
| C2 | C1 | C9 | C8 | 2.7° | 0.0° |
| C2 | C1 | C9 | C10 | 175.6° | 180.0° |
| C1 | C2 | C3 | H5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 170.4° | 179.8° |
| C2 | C3 | C4 | C8 | 3.8° | 0.5° |
| C3 | C2 | C1 | C9 | 4.5° | 0.2° |
| C3 | C4 | C5 | C8 | 174.2° | 179.7° |
| C3 | C4 | C5 | C6 | 62.6° | 59.7° |
| C3 | C4 | C5 | C7 | 132.8° | 8.9° |
| C3 | C4 | C8 | C9 | 5.7° | 0.3° |
| C3 | C4 | C5 | H6 | 83.1° | 154.6° |
| C3 | C4 | C8 | H11 | 174.3° | 179.8° |
| C4 | C3 | C2 | H4 | 178.7° | 179.8° |
| C4 | C5 | C6 | C7 | 109.2° | 107.4° |
| C4 | C5 | C6 | H6 | 145.6° | 145.0° |
| C4 | C5 | C7 | H6 | 144.0° | 145.0° |
| C5 | C4 | C8 | C9 | 168.7° | 180.0° |
| C4 | C5 | C6 | H8 | 0.5° | 0.0° |
| C4 | C5 | C6 | H7 | 141.2° | 145.1° |
| C4 | C5 | C7 | H10 | 1.2° | 145.0° |
| C4 | C5 | C7 | H9 | 139.7° | 0.0° |
| C5 | C4 | C8 | H11 | 11.3° | 0.1° |
| C5 | C4 | C3 | H5 | 9.5° | 0.2° |
| C5 | C6 | C7 | H8 | 109.6° | 107.5° |
| C5 | C6 | C7 | H7 | 109.6° | 107.5° |
| C6 | C5 | C7 | H6 | 105.3° | 107.4° |
| C6 | C5 | C4 | C8 | 123.3° | 120.0° |
| C5 | C6 | H8 | H7 | 144.5° | 145.8° |
| C6 | C5 | C7 | H10 | 109.6° | 107.5° |
| C6 | C5 | C7 | H9 | 109.6° | 107.6° |
| C7 | C6 | H8 | H7 | 144.5° | 145.6° |
| C6 | C7 | H10 | H9 | 144.5° | 145.8° |
| C7 | C5 | C4 | C8 | 53.0° | 171.4° |
| C5 | C7 | H10 | H9 | 144.5° | 145.6° |
| C4 | C8 | C9 | H11 | 180.0° | 180.0° |
| C4 | C8 | C9 | C1 | 2.4° | 0.0° |
| C4 | C8 | C9 | C10 | 171.2° | 180.0° |
| C8 | C4 | C5 | H6 | 91.1° | 25.7° |
| C8 | C4 | C3 | H5 | 176.2° | 180.0° |
| C8 | C9 | C1 | C10 | 172.9° | 180.0° |
| C8 | C9 | C10 | C11 | 120.2° | 100.0° |
| C8 | C9 | C10 | H13 | 0.5° | 20.0° |
| C8 | C9 | C10 | H12 | 119.1° | 139.9° |
| C1 | C9 | C10 | C11 | 66.7° | 80.0° |
| C1 | C9 | C8 | H11 | 177.6° | 179.9° |
| C1 | C9 | C10 | H13 | 172.6° | 160.0° |
| C1 | C9 | C10 | H12 | 54.0° | 40.0° |
| C9 | C1 | C2 | H4 | 175.4° | 179.9° |
| C9 | C10 | C11 | H13 | 120.7° | 120.0° |
| C9 | C10 | C11 | H12 | 120.7° | 120.1° |
| C9 | C10 | C11 | O | 19.4° | 0.0° |
| C9 | C10 | C11 | N | 163.1° | 180.0° |
| C10 | C9 | C8 | H11 | 8.7° | 0.0° |
| C9 | C10 | H13 | H12 | 117.8° | 120.0° |
| C10 | C11 | O | N | 177.4° | 180.0° |
| C10 | C11 | N | C12 | 3.6° | 0.0° |
| C10 | C11 | N | C17 | 171.2° | 180.0° |
| C11 | C10 | H13 | H12 | 117.8° | 119.9° |
| O | C11 | N | C12 | 178.9° | 180.0° |
| O | C11 | N | C17 | 6.3° | 0.0° |
| O | C11 | C10 | H13 | 101.3° | 120.0° |
| O | C11 | C10 | H12 | 140.1° | 120.1° |
| C11 | N | C12 | C17 | 175.0° | 180.0° |
| C11 | N | C12 | C13 | 132.2° | 126.4° |
| C11 | N | C17 | C15 | 125.9° | 126.4° |
| N | C11 | C10 | H13 | 76.2° | 60.0° |
| N | C11 | C10 | H12 | 42.4° | 59.9° |
| C11 | N | C17 | H22 | 114.0° | 113.8° |
| C11 | N | C17 | H23 | 5.8° | 6.5° |
| C11 | N | C12 | H15 | 107.4° | 6.6° |
| C11 | N | C12 | H14 | 11.9° | 113.8° |
| N | C12 | C13 | H15 | 120.3° | 119.8° |
| N | C12 | C13 | H14 | 120.3° | 119.9° |
| N | C12 | C13 | C14 | 50.2° | 54.6° |
| C12 | N | C17 | C15 | 58.9° | 53.6° |
| N | C12 | C13 | H16 | 170.3° | 65.3° |
| N | C12 | C13 | H17 | 70.0° | 174.6° |
| C12 | N | C17 | H22 | 61.2° | 66.2° |
| C12 | N | C17 | H23 | 179.0° | 173.5° |
| N | C12 | H15 | H14 | 119.0° | 120.4° |
| C12 | C13 | C14 | H16 | 120.1° | 120.0° |
| C12 | C13 | C14 | H17 | 120.1° | 120.0° |
| C12 | C13 | C14 | C15 | 56.7° | 61.4° |
| C13 | C12 | N | C17 | 52.7° | 53.6° |
| C12 | C13 | H16 | H17 | 119.6° | 120.1° |
| C12 | C13 | C14 | H18 | 63.5° | 58.6° |
| C12 | C13 | C14 | H19 | 176.9° | 178.6° |
| C13 | C12 | H15 | H14 | 119.1° | 120.3° |
| C13 | C14 | C15 | H18 | 120.2° | 120.0° |
| C13 | C14 | C15 | H19 | 120.2° | 120.1° |
| C13 | C14 | C15 | C16 | 175.8° | 178.7° |
| C13 | C14 | C15 | C17 | 61.0° | 61.3° |
| C14 | C13 | H16 | H17 | 119.5° | 120.0° |
| C13 | C14 | C15 | H | 55.8° | 58.6° |
| C13 | C14 | H18 | H19 | 119.3° | 120.0° |
| C14 | C13 | C12 | H15 | 70.2° | 174.4° |
| C14 | C13 | C12 | H14 | 170.5° | 65.3° |
| C14 | C15 | C16 | C17 | 119.3° | 119.9° |
| C14 | C15 | C16 | H | 120.0° | 120.1° |
| C14 | C15 | C16 | N1 | 111.2° | 179.9° |
| C14 | C15 | C16 | O1 | 69.7° | 0.1° |
| C14 | C15 | C17 | H | 116.8° | 119.9° |
| C14 | C15 | C17 | N | 60.8° | 54.6° |
| C15 | C14 | C13 | H16 | 176.9° | 58.6° |
| C15 | C14 | C13 | H17 | 63.4° | 178.7° |
| C14 | C15 | C17 | H22 | 59.3° | 65.2° |
| C14 | C15 | C17 | H23 | 179.1° | 174.5° |
| C15 | C14 | H18 | H19 | 119.3° | 119.9° |
| C15 | C16 | N1 | O1 | 179.1° | 180.0° |
| C16 | C15 | C17 | H | 120.8° | 120.1° |
| C16 | C15 | C17 | N | 176.8° | 174.6° |
| C15 | C16 | N1 | H21 | 179.1° | 0.0° |
| C15 | C16 | N1 | H20 | 0.9° | 179.7° |
| C16 | C15 | C17 | H22 | 63.1° | 54.8° |
| C16 | C15 | C17 | H23 | 56.7° | 65.4° |
| C16 | C15 | C14 | H18 | 64.0° | 61.3° |
| C16 | C15 | C14 | H19 | 55.6° | 58.6° |
| N1 | C16 | C15 | C17 | 129.5° | 60.0° |
| C16 | N1 | H21 | H20 | 180.0° | 179.7° |
| N1 | C16 | C15 | H | 8.8° | 60.0° |
| O1 | C16 | C15 | C17 | 49.6° | 119.9° |
| O1 | C16 | N1 | H21 | 0.0° | 180.0° |
| O1 | C16 | N1 | H20 | 180.0° | 0.3° |
| O1 | C16 | C15 | H | 170.3° | 120.0° |
| C15 | C17 | N | H22 | 120.1° | 119.8° |
| C15 | C17 | N | H23 | 120.1° | 119.9° |
| C15 | C17 | H22 | H23 | 119.7° | 120.3° |
| C17 | C15 | C14 | H18 | 59.2° | 58.7° |
| C17 | C15 | C14 | H19 | 178.8° | 178.6° |
| N | C17 | C15 | H | 56.0° | 65.3° |
| N | C17 | H22 | H23 | 119.7° | 120.4° |
| C17 | N | C12 | H15 | 67.6° | 173.4° |
| C17 | N | C12 | H14 | 173.1° | 66.3° |
| H6 | C5 | C6 | H8 | 145.2° | 145.1° |
| H6 | C5 | C6 | H7 | 4.4° | 0.0° |
| H6 | C5 | C7 | H10 | 145.1° | 0.0° |
| H6 | C5 | C7 | H9 | 4.3° | 145.0° |
| H8 | C6 | C7 | H10 | 0.0° | 145.0° |
| H8 | C6 | C7 | H9 | 140.8° | 0.0° |
| H7 | C6 | C7 | H10 | 140.9° | 0.0° |
| H7 | C6 | C7 | H9 | 0.0° | 145.0° |
| H16 | C13 | C14 | H18 | 56.7° | 178.6° |
| H16 | C13 | C14 | H19 | 62.9° | 61.4° |
| H16 | C13 | C12 | H15 | 50.0° | 54.4° |
| H16 | C13 | C12 | H14 | 69.4° | 174.7° |
| H17 | C13 | C14 | H18 | 176.4° | 61.3° |
| H17 | C13 | C14 | H19 | 56.8° | 58.6° |
| H17 | C13 | C12 | H15 | 169.7° | 65.6° |
| H17 | C13 | C12 | H14 | 50.3° | 54.7° |
| H | C15 | C17 | H22 | 176.1° | 174.9° |
| H | C15 | C17 | H23 | 64.1° | 54.6° |
| H | C15 | C14 | H18 | 176.0° | 178.6° |
| H | C15 | C14 | H19 | 64.4° | 61.5° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.3° | 0.3° |
