A1B42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.44Å | |
| N | C5 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N | sing | 1.34Å | 1.38Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C4 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C11 | sing | 1.35Å | 1.36Å | |
| O1 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| N3 | C16 | sing | 1.35Å | 1.33Å | |
| C16 | O2 | doub | 1.21Å | 1.24Å | |
| C17 | C15 | sing | 1.53Å | 1.54Å | |
| N2 | C17 | sing | 1.47Å | 1.47Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | 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 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | 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 | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| 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 | H3 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.4° |
| S | C1 | C2 | 121.1° | 120.0° |
| S | C1 | C10 | 119.4° | 120.1° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | C10 | 119.4° | 120.0° |
| C1 | C2 | H4 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.2° |
| C2 | C3 | H5 | 119.6° | 119.9° |
| C3 | C2 | H4 | 119.7° | 120.0° |
| C3 | C4 | N | 119.3° | 119.9° |
| C3 | C4 | C9 | 119.1° | 120.0° |
| C4 | C3 | H5 | 119.6° | 119.9° |
| C4 | N | C5 | 119.9° | 124.3° |
| C4 | N | C8 | 126.2° | 124.3° |
| N | C4 | C9 | 121.4° | 120.0° |
| N | C5 | C6 | 104.0° | 105.5° |
| C5 | N | C8 | 113.2° | 111.3° |
| N | C5 | H6 | 110.8° | 110.2° |
| N | C5 | H7 | 110.8° | 110.3° |
| C5 | C6 | C7 | 106.8° | 101.7° |
| C6 | C5 | H6 | 110.8° | 110.3° |
| C6 | C5 | H7 | 110.8° | 110.3° |
| C5 | C6 | H8 | 110.2° | 111.0° |
| C5 | C6 | H9 | 110.1° | 110.9° |
| C6 | C7 | C8 | 105.0° | 104.2° |
| C7 | C6 | H8 | 110.1° | 110.9° |
| C7 | C6 | H9 | 110.1° | 111.0° |
| C6 | C7 | H10 | 110.6° | 110.5° |
| C6 | C7 | H11 | 110.6° | 110.5° |
| C7 | C8 | N | 108.1° | 110.1° |
| C7 | C8 | O | 126.6° | 125.0° |
| C8 | C7 | H10 | 110.6° | 110.5° |
| C8 | C7 | H11 | 110.6° | 110.4° |
| N | C8 | O | 125.1° | 125.0° |
| C4 | C9 | C10 | 120.7° | 120.0° |
| C4 | C9 | H12 | 119.7° | 120.0° |
| C9 | C10 | C1 | 119.3° | 119.9° |
| C9 | C10 | N1 | 121.3° | 120.1° |
| C10 | C9 | H12 | 119.6° | 120.1° |
| C1 | C10 | N1 | 119.3° | 120.0° |
| C10 | N1 | C11 | 123.2° | 120.0° |
| C10 | N1 | H13 | 118.4° | 120.0° |
| N1 | C11 | O1 | 121.5° | 120.0° |
| N1 | C11 | N2 | 116.2° | 120.0° |
| C11 | N1 | H13 | 118.4° | 120.0° |
| O1 | C11 | N2 | 122.2° | 120.0° |
| C11 | N2 | C12 | 125.9° | 120.7° |
| C11 | N2 | C17 | 118.6° | 120.6° |
| N2 | C12 | C13 | 111.9° | 108.8° |
| C12 | N2 | C17 | 115.2° | 118.7° |
| N2 | C12 | H14 | 108.8° | 109.6° |
| N2 | C12 | H15 | 108.9° | 109.7° |
| C12 | C13 | C14 | 110.9° | 109.3° |
| C12 | C13 | H16 | 109.1° | 109.5° |
| C12 | C13 | H17 | 109.1° | 109.6° |
| C13 | C12 | H14 | 108.9° | 109.6° |
| C13 | C12 | H15 | 108.8° | 109.6° |
| C13 | C14 | C15 | 110.7° | 109.5° |
| C14 | C13 | H16 | 109.1° | 109.4° |
| C14 | C13 | H17 | 109.1° | 109.5° |
| C13 | C14 | H18 | 109.2° | 109.4° |
| C13 | C14 | H19 | 109.1° | 109.5° |
| C14 | C15 | C16 | 111.6° | 109.5° |
| C14 | C15 | C17 | 108.7° | 109.3° |
| C14 | C15 | H | 108.7° | 109.5° |
| C15 | C14 | H18 | 109.2° | 109.4° |
| C15 | C14 | H19 | 109.2° | 109.5° |
| C15 | C16 | N3 | 115.6° | 120.0° |
| C15 | C16 | O2 | 121.1° | 120.0° |
| C16 | C15 | C17 | 110.3° | 109.5° |
| C16 | C15 | H | 108.9° | 109.5° |
| N3 | C16 | O2 | 123.2° | 120.0° |
| C16 | N3 | H20 | 120.0° | 120.0° |
| C16 | N3 | H21 | 120.0° | 120.1° |
| C15 | C17 | N2 | 110.1° | 108.8° |
| C17 | C15 | H | 108.7° | 109.4° |
| C15 | C17 | H22 | 109.3° | 109.6° |
| C15 | C17 | H23 | 109.3° | 109.6° |
| N2 | C17 | H22 | 109.3° | 109.6° |
| N2 | C17 | H23 | 109.3° | 109.7° |
| H20 | N3 | H21 | 120.0° | 119.9° |
| H6 | C5 | H7 | 109.4° | 110.2° |
| H8 | C6 | H9 | 109.5° | 110.9° |
| H10 | C7 | H11 | 109.5° | 110.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.6° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 1.7° | 0.0° |
| C | S | C1 | C10 | 179.9° | 180.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H2 | H1 | 120.0° | 119.9° |
| S | C | H3 | H1 | 120.0° | 120.0° |
| S | C1 | C2 | C10 | 178.2° | 180.0° |
| S | C1 | C2 | C3 | 178.3° | 180.0° |
| S | C1 | C10 | C9 | 178.3° | 180.0° |
| S | C1 | C10 | N1 | 1.3° | 0.0° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 1.7° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C10 | C9 | 0.1° | 0.1° |
| C2 | C1 | C10 | N1 | 176.9° | 180.0° |
| C1 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | N | 177.0° | 179.7° |
| C2 | C3 | C4 | C9 | 0.3° | 0.0° |
| C3 | C2 | C1 | C10 | 0.1° | 0.0° |
| C3 | C4 | N | C9 | 176.6° | 179.7° |
| C3 | C4 | N | C5 | 23.1° | 173.7° |
| C3 | C4 | N | C8 | 146.4° | 6.2° |
| C3 | C4 | C9 | C10 | 0.3° | 0.0° |
| C3 | C4 | C9 | H12 | 179.7° | 180.0° |
| C4 | C3 | C2 | H4 | 179.8° | 179.9° |
| C4 | N | C5 | C8 | 170.8° | 180.0° |
| C4 | N | C5 | C6 | 179.0° | 163.0° |
| C4 | N | C8 | C7 | 172.7° | 179.6° |
| C4 | N | C8 | O | 11.5° | 0.3° |
| N | C4 | C9 | C10 | 176.9° | 179.7° |
| C4 | N | C5 | H6 | 61.9° | 78.0° |
| C4 | N | C5 | H7 | 59.9° | 43.9° |
| N | C4 | C9 | H12 | 3.1° | 0.3° |
| N | C4 | C3 | H5 | 3.0° | 0.3° |
| N | C5 | C6 | H6 | 119.1° | 119.0° |
| N | C5 | C6 | H7 | 119.2° | 119.1° |
| N | C5 | C6 | C7 | 0.9° | 25.4° |
| C5 | N | C8 | C7 | 17.2° | 0.4° |
| C5 | N | C8 | O | 158.6° | 179.7° |
| C5 | N | C4 | C9 | 160.3° | 6.6° |
| N | C5 | H6 | H7 | 122.5° | 122.0° |
| N | C5 | C6 | H8 | 118.7° | 92.7° |
| N | C5 | C6 | H9 | 120.4° | 143.5° |
| C5 | C6 | C7 | H8 | 119.6° | 118.1° |
| C5 | C6 | C7 | H9 | 119.6° | 118.1° |
| C5 | C6 | C7 | C8 | 10.2° | 24.8° |
| C6 | C5 | N | C8 | 10.2° | 17.0° |
| C6 | C5 | H6 | H7 | 122.5° | 121.9° |
| C5 | C6 | H8 | H9 | 121.2° | 123.8° |
| C5 | C6 | C7 | H10 | 129.5° | 143.5° |
| C5 | C6 | C7 | H11 | 109.1° | 93.9° |
| C6 | C7 | C8 | H10 | 119.3° | 118.7° |
| C6 | C7 | C8 | H11 | 119.3° | 118.7° |
| C6 | C7 | C8 | N | 16.6° | 16.2° |
| C6 | C7 | C8 | O | 159.1° | 163.6° |
| C7 | C6 | C5 | H6 | 120.0° | 93.6° |
| C7 | C6 | C5 | H7 | 118.3° | 144.5° |
| C7 | C6 | H8 | H9 | 121.2° | 123.9° |
| C6 | C7 | H10 | H11 | 122.1° | 122.6° |
| C7 | C8 | N | O | 175.8° | 179.8° |
| C8 | C7 | C6 | H8 | 109.4° | 93.4° |
| C8 | C7 | C6 | H9 | 129.8° | 142.8° |
| C8 | C7 | H10 | H11 | 122.0° | 122.6° |
| C8 | N | C4 | C9 | 30.1° | 173.4° |
| C8 | N | C5 | H6 | 109.0° | 102.0° |
| C8 | N | C5 | H7 | 129.3° | 136.1° |
| N | C8 | C7 | H10 | 135.9° | 134.9° |
| N | C8 | C7 | H11 | 102.7° | 102.5° |
| O | C8 | C7 | H10 | 39.8° | 44.9° |
| O | C8 | C7 | H11 | 81.6° | 77.7° |
| C4 | C9 | C10 | H12 | 180.0° | 180.0° |
| C4 | C9 | C10 | C1 | 0.2° | 0.1° |
| C4 | C9 | C10 | N1 | 176.7° | 180.0° |
| C9 | C4 | C3 | H5 | 179.7° | 180.0° |
| C9 | C10 | C1 | N1 | 177.0° | 179.9° |
| C9 | C10 | N1 | C11 | 113.0° | 23.9° |
| C9 | C10 | N1 | H13 | 67.0° | 156.4° |
| C1 | C10 | N1 | C11 | 70.0° | 156.2° |
| C1 | C10 | N1 | H13 | 110.0° | 23.5° |
| C1 | C10 | C9 | H12 | 179.8° | 180.0° |
| C10 | C1 | C2 | H4 | 179.9° | 180.0° |
| C10 | N1 | C11 | H13 | 180.0° | 179.7° |
| C10 | N1 | C11 | O1 | 8.1° | 1.8° |
| C10 | N1 | C11 | N2 | 170.3° | 178.2° |
| N1 | C10 | C9 | H12 | 3.3° | 0.0° |
| N1 | C11 | O1 | N2 | 178.3° | 180.0° |
| N1 | C11 | N2 | C12 | 9.6° | 4.7° |
| N1 | C11 | N2 | C17 | 176.7° | 175.2° |
| O1 | C11 | N2 | C12 | 168.8° | 175.3° |
| O1 | C11 | N2 | C17 | 4.9° | 4.7° |
| O1 | C11 | N1 | H13 | 171.9° | 178.5° |
| C11 | N2 | C12 | C17 | 173.9° | 180.0° |
| C11 | N2 | C12 | C13 | 121.1° | 126.4° |
| C11 | N2 | C17 | C15 | 117.6° | 126.4° |
| N2 | C11 | N1 | H13 | 9.8° | 1.4° |
| C11 | N2 | C17 | H22 | 122.3° | 113.8° |
| C11 | N2 | C17 | H23 | 2.5° | 6.5° |
| C11 | N2 | C12 | H14 | 118.6° | 6.6° |
| C11 | N2 | C12 | H15 | 0.7° | 113.7° |
| N2 | C12 | C13 | H14 | 120.4° | 119.8° |
| N2 | C12 | C13 | H15 | 120.4° | 120.0° |
| N2 | C12 | C13 | C14 | 50.4° | 54.6° |
| C12 | N2 | C17 | C15 | 56.8° | 53.6° |
| N2 | C12 | C13 | H16 | 170.7° | 65.3° |
| N2 | C12 | C13 | H17 | 69.8° | 174.6° |
| C12 | N2 | C17 | H22 | 63.4° | 66.3° |
| C12 | N2 | C17 | H23 | 176.9° | 173.5° |
| N2 | C12 | H14 | H15 | 118.9° | 120.4° |
| C12 | C13 | C14 | H16 | 120.2° | 119.9° |
| C12 | C13 | C14 | H17 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 54.8° | 61.3° |
| C13 | C12 | N2 | C17 | 52.8° | 53.6° |
| C12 | C13 | H16 | H17 | 119.3° | 120.2° |
| C12 | C13 | C14 | H18 | 65.3° | 58.7° |
| C12 | C13 | C14 | H19 | 175.0° | 178.6° |
| C13 | C12 | H14 | H15 | 118.9° | 120.3° |
| C13 | C14 | C15 | H18 | 120.2° | 120.0° |
| C13 | C14 | C15 | H19 | 120.2° | 120.1° |
| C13 | C14 | C15 | C16 | 179.8° | 178.7° |
| C13 | C14 | C15 | C17 | 58.4° | 61.3° |
| C14 | C13 | H16 | H17 | 119.4° | 120.0° |
| C13 | C14 | C15 | H | 59.7° | 58.6° |
| C13 | C14 | H18 | H19 | 119.4° | 120.0° |
| C14 | C13 | C12 | H14 | 69.9° | 174.4° |
| C14 | C13 | C12 | H15 | 170.8° | 65.3° |
| C14 | C15 | C16 | C17 | 120.9° | 119.9° |
| C14 | C15 | C16 | H | 119.9° | 120.1° |
| C14 | C15 | C16 | N3 | 109.1° | 179.9° |
| C14 | C15 | C16 | O2 | 74.3° | 0.1° |
| C14 | C15 | C17 | H | 118.1° | 119.9° |
| C14 | C15 | C17 | N2 | 58.2° | 54.6° |
| C15 | C14 | C13 | H16 | 175.0° | 58.6° |
| C15 | C14 | C13 | H17 | 65.4° | 178.6° |
| C14 | C15 | C17 | H22 | 61.9° | 65.2° |
| C14 | C15 | C17 | H23 | 178.3° | 174.5° |
| C15 | C14 | H18 | H19 | 119.5° | 120.0° |
| C15 | C16 | N3 | O2 | 176.5° | 180.0° |
| C16 | C15 | C17 | H | 119.3° | 120.1° |
| C16 | C15 | C17 | N2 | 179.3° | 174.6° |
| C15 | C16 | N3 | H20 | 176.5° | 0.1° |
| C15 | C16 | N3 | H21 | 3.5° | 180.0° |
| C16 | C15 | C17 | H22 | 60.7° | 54.8° |
| C16 | C15 | C17 | H23 | 59.2° | 65.5° |
| C16 | C15 | C14 | H18 | 60.0° | 61.3° |
| C16 | C15 | C14 | H19 | 59.6° | 58.6° |
| N3 | C16 | C15 | C17 | 130.0° | 60.0° |
| C16 | N3 | H20 | H21 | 180.0° | 179.9° |
| N3 | C16 | C15 | H | 10.9° | 60.0° |
| O2 | C16 | C15 | C17 | 46.6° | 119.9° |
| O2 | C16 | N3 | H20 | 0.0° | 180.0° |
| O2 | C16 | N3 | H21 | 180.0° | 0.1° |
| O2 | C16 | C15 | H | 165.7° | 120.0° |
| C15 | C17 | N2 | H22 | 120.1° | 119.8° |
| C15 | C17 | N2 | H23 | 120.1° | 119.9° |
| C15 | C17 | H22 | H23 | 119.7° | 120.3° |
| C17 | C15 | C14 | H18 | 61.8° | 58.7° |
| C17 | C15 | C14 | H19 | 178.6° | 178.6° |
| N2 | C17 | C15 | H | 60.0° | 65.4° |
| N2 | C17 | H22 | H23 | 119.7° | 120.4° |
| C17 | N2 | C12 | H14 | 67.6° | 173.4° |
| C17 | N2 | C12 | H15 | 173.2° | 66.3° |
| H6 | C5 | C6 | H8 | 0.4° | 148.3° |
| H6 | C5 | C6 | H9 | 120.4° | 24.5° |
| H7 | C5 | C6 | H8 | 122.1° | 26.4° |
| H7 | C5 | C6 | H9 | 1.3° | 97.4° |
| H8 | C6 | C7 | H10 | 9.9° | 25.4° |
| H8 | C6 | C7 | H11 | 131.3° | 148.0° |
| H9 | C6 | C7 | H10 | 110.9° | 98.4° |
| H9 | C6 | C7 | H11 | 10.5° | 24.2° |
| H16 | C13 | C14 | H18 | 54.9° | 178.6° |
| H16 | C13 | C14 | H19 | 64.8° | 61.5° |
| H16 | C13 | C12 | H14 | 50.3° | 54.5° |
| H16 | C13 | C12 | H15 | 69.0° | 174.8° |
| H17 | C13 | C14 | H18 | 174.4° | 61.4° |
| H17 | C13 | C14 | H19 | 54.8° | 58.6° |
| H17 | C13 | C12 | H14 | 169.9° | 65.6° |
| H17 | C13 | C12 | H15 | 50.6° | 54.6° |
| H | C15 | C17 | H22 | 179.9° | 174.9° |
| H | C15 | C17 | H23 | 60.1° | 54.6° |
| H | C15 | C14 | H18 | 179.9° | 178.6° |
| H | C15 | C14 | H19 | 60.4° | 61.5° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.2° | 0.1° |
