A1B55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | S | sing | 1.81Å | 1.81Å | |
| S | C3 | sing | 1.76Å | 1.78Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| O | C7 | sing | 1.36Å | 1.37Å | |
| C8 | O | sing | 1.43Å | 1.43Å | |
| C7 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.42Å | |
| N | C10 | sing | 1.35Å | 1.35Å | |
| O1 | C10 | doub | 1.22Å | 1.22Å | |
| C10 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | O2 | doub | 1.21Å | 1.24Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| N1 | C16 | sing | 1.47Å | 1.46Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C14 | H | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.5° | 109.4° |
| C | C1 | H4 | 108.7° | 109.5° |
| C | C1 | H5 | 108.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | S | 119.5° | 109.5° |
| C1 | C2 | H7 | 106.9° | 109.5° |
| C1 | C2 | H6 | 106.9° | 109.5° |
| C2 | C1 | H4 | 108.7° | 109.4° |
| C2 | C1 | H5 | 108.7° | 109.5° |
| C2 | S | C3 | 103.0° | 103.0° |
| S | C2 | H7 | 106.9° | 109.5° |
| S | C2 | H6 | 106.9° | 109.4° |
| S | C3 | C4 | 119.9° | 120.1° |
| S | C3 | C9 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C4 | C3 | C9 | 119.7° | 119.9° |
| C3 | C4 | H8 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.2° |
| C5 | C4 | H8 | 120.2° | 120.0° |
| C4 | C5 | H9 | 119.6° | 119.9° |
| C5 | C6 | C7 | 120.0° | 120.2° |
| C6 | C5 | H9 | 119.5° | 119.9° |
| C5 | C6 | H10 | 120.0° | 119.9° |
| C6 | C7 | O | 125.6° | 120.1° |
| C6 | C7 | C9 | 119.4° | 119.9° |
| C7 | C6 | H10 | 120.0° | 119.9° |
| C7 | O | C8 | 118.2° | 117.0° |
| O | C7 | C9 | 115.0° | 120.0° |
| O | C8 | H12 | 109.5° | 109.4° |
| O | C8 | H13 | 109.5° | 109.4° |
| O | C8 | H11 | 109.4° | 109.5° |
| C7 | C9 | C3 | 120.4° | 119.7° |
| C7 | C9 | N | 120.3° | 120.1° |
| C3 | C9 | N | 119.3° | 120.2° |
| C9 | N | C10 | 120.1° | 120.1° |
| C9 | N | H14 | 120.0° | 120.0° |
| N | C10 | O1 | 122.7° | 120.0° |
| N | C10 | N1 | 115.8° | 120.0° |
| C10 | N | H14 | 120.0° | 120.0° |
| O1 | C10 | N1 | 121.4° | 120.0° |
| C10 | N1 | C11 | 124.9° | 120.6° |
| C10 | N1 | C16 | 120.4° | 120.6° |
| N1 | C11 | C12 | 111.2° | 108.7° |
| C11 | N1 | C16 | 114.6° | 118.8° |
| N1 | C11 | H15 | 109.0° | 109.6° |
| N1 | C11 | H16 | 109.0° | 109.6° |
| C11 | C12 | C13 | 110.6° | 109.3° |
| C11 | C12 | H17 | 109.2° | 109.5° |
| C11 | C12 | H18 | 109.2° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.6° |
| C12 | C11 | H16 | 109.1° | 109.6° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C12 | C13 | H19 | 109.1° | 109.4° |
| C12 | C13 | H20 | 109.1° | 109.5° |
| C13 | C12 | H17 | 109.2° | 109.5° |
| C13 | C12 | H18 | 109.2° | 109.5° |
| C13 | C14 | C15 | 111.7° | 109.5° |
| C13 | C14 | C16 | 107.3° | 109.3° |
| C14 | C13 | H19 | 109.1° | 109.4° |
| C14 | C13 | H20 | 109.1° | 109.5° |
| C13 | C14 | H | 109.6° | 109.5° |
| C14 | C15 | N2 | 115.9° | 120.0° |
| C14 | C15 | O2 | 121.2° | 120.0° |
| C15 | C14 | C16 | 108.7° | 109.5° |
| C15 | C14 | H | 109.8° | 109.5° |
| N2 | C15 | O2 | 122.9° | 120.0° |
| C15 | N2 | H21 | 120.0° | 120.1° |
| C15 | N2 | H22 | 120.0° | 120.0° |
| C14 | C16 | N1 | 109.2° | 108.7° |
| C16 | C14 | H | 109.7° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.6° |
| C14 | C16 | H24 | 109.5° | 109.6° |
| N1 | C16 | H23 | 109.5° | 109.6° |
| N1 | C16 | H24 | 109.5° | 109.6° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H11 | 109.5° | 109.5° |
| H13 | C8 | H11 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.4° |
| H21 | N2 | H22 | 120.0° | 120.0° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.7° |
| H23 | C16 | H24 | 109.5° | 109.7° |
| H7 | C2 | H6 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H4 | 120.5° | 120.0° |
| C | C1 | C2 | H5 | 120.4° | 120.0° |
| C | C1 | C2 | S | 173.7° | 180.0° |
| C | C1 | C2 | H7 | 52.3° | 60.0° |
| C | C1 | C2 | H6 | 64.9° | 60.0° |
| C | C1 | H4 | H5 | 118.6° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | S | H7 | 121.4° | 120.0° |
| C1 | C2 | S | H6 | 121.4° | 120.1° |
| C1 | C2 | S | C3 | 99.8° | 180.0° |
| C1 | C2 | H7 | H6 | 115.5° | 120.1° |
| C2 | C1 | H4 | H5 | 118.6° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | S | C3 | C4 | 103.1° | 0.0° |
| C2 | S | C3 | C9 | 78.3° | 179.5° |
| S | C2 | H7 | H6 | 115.4° | 119.9° |
| S | C2 | C1 | H4 | 65.8° | 60.0° |
| S | C2 | C1 | H5 | 53.3° | 60.0° |
| S | C3 | C4 | C9 | 178.6° | 179.5° |
| S | C3 | C4 | C5 | 178.1° | 180.0° |
| S | C3 | C9 | C7 | 178.0° | 180.0° |
| S | C3 | C9 | N | 2.8° | 0.2° |
| S | C3 | C4 | H8 | 1.9° | 0.2° |
| C3 | S | C2 | H7 | 21.6° | 60.0° |
| C3 | S | C2 | H6 | 138.8° | 60.0° |
| C3 | C4 | C5 | H8 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C4 | C3 | C9 | C7 | 0.6° | 0.5° |
| C4 | C3 | C9 | N | 178.6° | 179.8° |
| C3 | C4 | C5 | H9 | 179.7° | 179.8° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | C9 | 0.6° | 0.5° |
| C4 | C5 | C6 | H10 | 179.9° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | O | 179.4° | 179.9° |
| C5 | C6 | C7 | C9 | 0.1° | 0.0° |
| C6 | C5 | C4 | H8 | 179.7° | 180.0° |
| C6 | C7 | O | C9 | 179.5° | 179.9° |
| C6 | C7 | O | C8 | 11.9° | 0.1° |
| C6 | C7 | C9 | C3 | 0.4° | 0.3° |
| C6 | C7 | C9 | N | 178.8° | 180.0° |
| C7 | C6 | C5 | H9 | 179.9° | 180.0° |
| O | C7 | C9 | C3 | 179.2° | 179.8° |
| O | C7 | C9 | N | 1.6° | 0.1° |
| O | C7 | C6 | H10 | 0.6° | 0.1° |
| C7 | O | C8 | H12 | 180.0° | 180.0° |
| C7 | O | C8 | H13 | 60.0° | 60.0° |
| C7 | O | C8 | H11 | 60.0° | 60.0° |
| C8 | O | C7 | C9 | 168.5° | 180.0° |
| O | C8 | H12 | H13 | 120.0° | 120.0° |
| O | C8 | H12 | H11 | 120.0° | 120.0° |
| O | C8 | H13 | H11 | 120.0° | 120.0° |
| C7 | C9 | C3 | N | 179.2° | 179.7° |
| C7 | C9 | N | C10 | 90.4° | 37.9° |
| C9 | C7 | C6 | H10 | 179.9° | 179.9° |
| C7 | C9 | N | H14 | 89.6° | 142.2° |
| C3 | C9 | N | C10 | 90.4° | 141.9° |
| C9 | C3 | C4 | H8 | 179.4° | 179.8° |
| C3 | C9 | N | H14 | 89.6° | 38.0° |
| C9 | N | C10 | H14 | 180.0° | 179.9° |
| C9 | N | C10 | O1 | 7.5° | 2.7° |
| C9 | N | C10 | N1 | 175.5° | 177.3° |
| N | C10 | O1 | N1 | 176.9° | 180.0° |
| N | C10 | N1 | C11 | 10.4° | 174.6° |
| N | C10 | N1 | C16 | 169.1° | 5.6° |
| O1 | C10 | N1 | C11 | 172.5° | 5.5° |
| O1 | C10 | N1 | C16 | 8.0° | 174.3° |
| O1 | C10 | N | H14 | 172.5° | 177.3° |
| C10 | N1 | C11 | C16 | 179.6° | 179.8° |
| C10 | N1 | C11 | C12 | 124.5° | 126.1° |
| C10 | N1 | C16 | C14 | 119.3° | 126.2° |
| C10 | N1 | C11 | H15 | 115.3° | 114.1° |
| C10 | N1 | C11 | H16 | 4.2° | 6.4° |
| C10 | N1 | C16 | H23 | 120.7° | 6.4° |
| C10 | N1 | C16 | H24 | 0.7° | 114.1° |
| N1 | C10 | N | H14 | 4.6° | 2.7° |
| N1 | C11 | C12 | H15 | 120.2° | 119.8° |
| N1 | C11 | C12 | H16 | 120.3° | 119.8° |
| N1 | C11 | C12 | C13 | 50.7° | 54.7° |
| C11 | N1 | C16 | C14 | 60.3° | 53.6° |
| N1 | C11 | C12 | H17 | 170.9° | 65.3° |
| N1 | C11 | C12 | H18 | 69.5° | 174.6° |
| N1 | C11 | H15 | H16 | 119.2° | 120.4° |
| C11 | N1 | C16 | H23 | 59.7° | 173.4° |
| C11 | N1 | C16 | H24 | 179.7° | 66.1° |
| C11 | C12 | C13 | H17 | 120.1° | 120.0° |
| C11 | C12 | C13 | H18 | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 55.0° | 61.4° |
| C12 | C11 | N1 | C16 | 55.1° | 53.7° |
| C11 | C12 | C13 | H19 | 65.2° | 178.6° |
| C11 | C12 | C13 | H20 | 175.2° | 58.7° |
| C11 | C12 | H17 | H18 | 119.5° | 120.1° |
| C12 | C11 | H15 | H16 | 119.2° | 120.3° |
| C12 | C13 | C14 | H19 | 120.2° | 120.0° |
| C12 | C13 | C14 | H20 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 178.3° | 178.7° |
| C12 | C13 | C14 | C16 | 59.3° | 61.4° |
| C12 | C13 | H19 | H20 | 119.3° | 120.0° |
| C12 | C13 | C14 | H | 59.8° | 58.6° |
| C13 | C12 | H17 | H18 | 119.5° | 120.0° |
| C13 | C12 | C11 | H15 | 69.5° | 65.1° |
| C13 | C12 | C11 | H16 | 171.0° | 174.5° |
| C13 | C14 | C15 | C16 | 118.2° | 119.9° |
| C13 | C14 | C15 | H | 121.8° | 120.1° |
| C13 | C14 | C15 | N2 | 115.5° | 180.0° |
| C13 | C14 | C15 | O2 | 65.0° | 0.0° |
| C13 | C14 | C16 | H | 119.0° | 120.0° |
| C13 | C14 | C16 | N1 | 60.4° | 54.6° |
| C14 | C13 | H19 | H20 | 119.3° | 120.0° |
| C14 | C13 | C12 | H17 | 175.1° | 58.6° |
| C14 | C13 | C12 | H18 | 65.2° | 178.6° |
| C13 | C14 | C16 | H23 | 59.6° | 174.4° |
| C13 | C14 | C16 | H24 | 179.7° | 65.1° |
| C14 | C15 | N2 | O2 | 179.5° | 180.0° |
| C15 | C14 | C16 | H | 120.1° | 120.0° |
| C15 | C14 | C16 | N1 | 178.7° | 174.6° |
| C15 | C14 | C13 | H19 | 58.1° | 58.7° |
| C15 | C14 | C13 | H20 | 61.4° | 61.3° |
| C14 | C15 | N2 | H21 | 179.5° | 180.0° |
| C14 | C15 | N2 | H22 | 0.5° | 0.0° |
| C15 | C14 | C16 | H23 | 61.3° | 65.6° |
| C15 | C14 | C16 | H24 | 58.7° | 54.8° |
| N2 | C15 | C14 | C16 | 126.2° | 60.1° |
| C15 | N2 | H21 | H22 | 180.0° | 180.0° |
| N2 | C15 | C14 | H | 6.3° | 59.9° |
| O2 | C15 | C14 | C16 | 53.2° | 119.9° |
| O2 | C15 | N2 | H21 | 0.0° | 0.0° |
| O2 | C15 | N2 | H22 | 180.0° | 180.0° |
| O2 | C15 | C14 | H | 173.2° | 120.1° |
| C14 | C16 | N1 | H23 | 120.0° | 119.8° |
| C14 | C16 | N1 | H24 | 120.0° | 119.7° |
| C16 | C14 | C13 | H19 | 60.9° | 178.6° |
| C16 | C14 | C13 | H20 | 179.5° | 58.7° |
| C14 | C16 | H23 | H24 | 120.1° | 120.4° |
| N1 | C16 | C14 | H | 58.6° | 65.4° |
| C16 | N1 | C11 | H15 | 65.2° | 66.1° |
| C16 | N1 | C11 | H16 | 175.4° | 173.4° |
| N1 | C16 | H23 | H24 | 120.1° | 120.4° |
| H8 | C4 | C5 | H9 | 0.3° | 0.0° |
| H9 | C5 | C6 | H10 | 0.1° | 0.0° |
| H12 | C8 | H13 | H11 | 120.0° | 120.0° |
| H19 | C13 | C14 | H | 180.0° | 61.4° |
| H19 | C13 | C12 | H17 | 54.9° | 61.4° |
| H19 | C13 | C12 | H18 | 174.6° | 58.7° |
| H20 | C13 | C14 | H | 60.5° | 178.6° |
| H20 | C13 | C12 | H17 | 64.6° | 178.7° |
| H20 | C13 | C12 | H18 | 55.1° | 61.3° |
| H | C14 | C16 | H23 | 178.6° | 54.4° |
| H | C14 | C16 | H24 | 61.4° | 174.9° |
| H17 | C12 | C11 | H15 | 50.6° | 174.9° |
| H17 | C12 | C11 | H16 | 68.9° | 54.5° |
| H18 | C12 | C11 | H15 | 170.3° | 54.8° |
| H18 | C12 | C11 | H16 | 50.8° | 65.6° |
| H7 | C2 | C1 | H4 | 172.8° | 180.0° |
| H7 | C2 | C1 | H5 | 68.1° | 60.0° |
| H6 | C2 | C1 | H4 | 55.6° | 60.0° |
| H6 | C2 | C1 | H5 | 174.7° | 180.0° |
| H4 | C1 | C | H1 | 59.5° | 60.0° |
| H4 | C1 | C | H3 | 60.5° | NaN° |
| H4 | C1 | C | H2 | 179.5° | 59.9° |
| H5 | C1 | C | H1 | 59.6° | 60.0° |
| H5 | C1 | C | H3 | 179.6° | 59.9° |
| H5 | C1 | C | H2 | 60.5° | 180.0° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
