A1BSU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| 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 |
| S | C5 | sing | 1.76Å | 1.76Å | |
| C6 | S | sing | 1.81Å | 1.78Å | |
| C5 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.44Å | |
| N | C8 | sing | 1.35Å | 1.33Å | |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| 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 | O | C1 | 117.2° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.2° | 120.0° |
| O | C1 | C7 | 115.4° | 120.1° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C2 | C1 | C7 | 120.4° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | H5 | 119.7° | 119.8° |
| C3 | C2 | H4 | 120.1° | 119.9° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.6° | 119.9° |
| C4 | C5 | S | 121.1° | 120.1° |
| C4 | C5 | C7 | 119.7° | 119.8° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C5 | S | C6 | 103.5° | 103.0° |
| S | C5 | C7 | 119.2° | 120.1° |
| S | C6 | H7 | 109.5° | 109.4° |
| S | C6 | H9 | 109.5° | 109.5° |
| S | C6 | H8 | 109.5° | 109.4° |
| C5 | C7 | C1 | 119.1° | 119.8° |
| C5 | C7 | N | 120.1° | 120.1° |
| C1 | C7 | N | 120.8° | 120.1° |
| C7 | N | C8 | 127.8° | 120.0° |
| C7 | N | H10 | 116.1° | 120.0° |
| N | C8 | O1 | 122.9° | 120.0° |
| N | C8 | N1 | 115.1° | 120.0° |
| C8 | N | H10 | 116.1° | 120.0° |
| O1 | C8 | N1 | 122.0° | 120.0° |
| C8 | N1 | C9 | 119.0° | 120.6° |
| C8 | N1 | C14 | 125.8° | 120.6° |
| N1 | C9 | C10 | 111.1° | 108.7° |
| C9 | N1 | C14 | 113.2° | 118.8° |
| N1 | C9 | H11 | 109.1° | 109.6° |
| N1 | C9 | H12 | 109.1° | 109.6° |
| C9 | C10 | C11 | 110.8° | 109.3° |
| C9 | C10 | H13 | 109.1° | 109.5° |
| C9 | C10 | H14 | 109.2° | 109.5° |
| C10 | C9 | H11 | 109.1° | 109.6° |
| C10 | C9 | H12 | 109.1° | 109.6° |
| C10 | C11 | C12 | 111.4° | 109.5° |
| C11 | C10 | H13 | 109.2° | 109.5° |
| C11 | C10 | H14 | 109.2° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C10 | C11 | H16 | 109.0° | 109.5° |
| C11 | C12 | C13 | 111.2° | 109.5° |
| C11 | C12 | C14 | 111.1° | 109.3° |
| C11 | C12 | H | 108.2° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| C12 | C11 | H16 | 109.0° | 109.5° |
| C12 | C13 | N2 | 115.9° | 120.0° |
| C12 | C13 | O2 | 121.1° | 120.0° |
| C13 | C12 | C14 | 109.8° | 109.5° |
| C13 | C12 | H | 108.3° | 109.6° |
| N2 | C13 | O2 | 123.1° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.0° |
| C13 | N2 | H17 | 120.0° | 120.1° |
| C12 | C14 | N1 | 109.5° | 108.8° |
| C14 | C12 | H | 108.2° | 109.5° |
| C12 | C14 | H19 | 109.5° | 109.6° |
| C12 | C14 | H20 | 109.4° | 109.6° |
| N1 | C14 | H19 | 109.4° | 109.6° |
| N1 | C14 | H20 | 109.4° | 109.6° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C6 | H8 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H18 | N2 | H17 | 120.0° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.7° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | C | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 97.8° | 0.0° |
| C | O | C1 | C7 | 79.4° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.1° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C7 | 177.1° | 179.7° |
| O | C1 | C2 | C3 | 176.5° | 180.0° |
| O | C1 | C7 | C5 | 176.6° | 179.7° |
| O | C1 | C7 | N | 2.1° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 3.5° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.6° |
| C2 | C1 | C7 | C5 | 0.8° | 0.0° |
| C2 | C1 | C7 | N | 179.5° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | C7 | 0.6° | 0.3° |
| C2 | C3 | C4 | H6 | 179.7° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | S | 179.8° | 179.7° |
| C3 | C4 | C5 | C7 | 0.1° | 0.2° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C4 | C5 | S | C7 | 179.9° | 180.0° |
| C4 | C5 | S | C6 | 123.7° | 0.1° |
| C4 | C5 | C7 | C1 | 0.4° | 0.0° |
| C4 | C5 | C7 | N | 179.1° | 179.9° |
| C5 | C4 | C3 | H5 | 179.6° | 179.9° |
| S | C5 | C7 | C1 | 179.6° | 180.0° |
| S | C5 | C7 | N | 0.9° | 0.0° |
| S | C5 | C4 | H6 | 0.2° | 0.0° |
| C5 | S | C6 | H7 | 180.0° | 180.0° |
| C5 | S | C6 | H9 | 60.0° | 60.0° |
| C5 | S | C6 | H8 | 60.0° | 60.0° |
| C6 | S | C5 | C7 | 56.3° | 180.0° |
| S | C6 | H7 | H9 | 120.0° | 120.0° |
| S | C6 | H7 | H8 | 120.0° | 119.9° |
| S | C6 | H9 | H8 | 120.0° | 120.0° |
| C5 | C7 | C1 | N | 178.7° | 180.0° |
| C5 | C7 | N | C8 | 90.8° | 130.5° |
| C7 | C5 | C4 | H6 | 179.9° | 180.0° |
| C5 | C7 | N | H10 | 89.2° | 49.5° |
| C1 | C7 | N | C8 | 90.5° | 49.5° |
| C1 | C7 | N | H10 | 89.5° | 130.5° |
| C7 | C1 | C2 | H4 | 179.4° | 180.0° |
| C7 | N | C8 | H10 | 180.0° | 180.0° |
| C7 | N | C8 | O1 | 10.6° | 5.6° |
| C7 | N | C8 | N1 | 169.0° | 174.4° |
| N | C8 | O1 | N1 | 179.5° | 180.0° |
| N | C8 | N1 | C9 | 3.7° | 174.8° |
| N | C8 | N1 | C14 | 166.1° | 5.5° |
| O1 | C8 | N1 | C9 | 176.7° | 5.2° |
| O1 | C8 | N1 | C14 | 14.4° | 174.5° |
| O1 | C8 | N | H10 | 169.4° | 174.4° |
| C8 | N1 | C9 | C14 | 164.5° | 179.7° |
| C8 | N1 | C9 | C10 | 105.1° | 126.1° |
| C8 | N1 | C14 | C12 | 104.0° | 126.1° |
| C8 | N1 | C9 | H11 | 134.6° | 114.1° |
| C8 | N1 | C9 | H12 | 15.2° | 6.3° |
| C8 | N1 | C14 | H19 | 136.0° | 6.3° |
| C8 | N1 | C14 | H20 | 16.0° | 114.1° |
| N1 | C8 | N | H10 | 11.0° | 5.6° |
| N1 | C9 | C10 | H11 | 120.2° | 119.8° |
| N1 | C9 | C10 | H12 | 120.3° | 119.8° |
| N1 | C9 | C10 | C11 | 54.3° | 54.6° |
| C9 | N1 | C14 | C12 | 59.2° | 53.6° |
| N1 | C9 | C10 | H13 | 174.5° | 65.3° |
| N1 | C9 | C10 | H14 | 65.9° | 174.6° |
| N1 | C9 | H11 | H12 | 119.3° | 120.4° |
| C9 | N1 | C14 | H19 | 60.8° | 173.4° |
| C9 | N1 | C14 | H20 | 179.2° | 66.2° |
| C9 | C10 | C11 | H13 | 120.2° | 119.9° |
| C9 | C10 | C11 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 52.0° | 61.4° |
| C10 | C9 | N1 | C14 | 59.4° | 53.6° |
| C9 | C10 | H13 | H14 | 119.4° | 120.0° |
| C9 | C10 | C11 | H15 | 68.3° | 58.6° |
| C9 | C10 | C11 | H16 | 172.3° | 178.6° |
| C10 | C9 | H11 | H12 | 119.3° | 120.3° |
| C10 | C11 | C12 | H15 | 120.3° | 120.0° |
| C10 | C11 | C12 | H16 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 175.5° | 178.7° |
| C10 | C11 | C12 | C14 | 52.9° | 61.4° |
| C11 | C10 | H13 | H14 | 119.4° | 120.1° |
| C10 | C11 | C12 | H | 65.8° | 58.6° |
| C10 | C11 | H15 | H16 | 119.1° | 120.0° |
| C11 | C10 | C9 | H11 | 66.0° | 65.2° |
| C11 | C10 | C9 | H12 | 174.5° | 174.4° |
| C11 | C12 | C13 | C14 | 123.3° | 119.8° |
| C11 | C12 | C13 | H | 118.7° | 120.1° |
| C11 | C12 | C13 | N2 | 124.5° | 179.9° |
| C11 | C12 | C13 | O2 | 56.2° | 0.1° |
| C11 | C12 | C14 | H | 118.6° | 119.9° |
| C11 | C12 | C14 | N1 | 55.4° | 54.6° |
| C12 | C11 | C10 | H13 | 172.2° | 58.6° |
| C12 | C11 | C10 | H14 | 68.2° | 178.7° |
| C12 | C11 | H15 | H16 | 119.1° | 120.0° |
| C11 | C12 | C14 | H19 | 64.7° | 174.5° |
| C11 | C12 | C14 | H20 | 175.3° | 65.1° |
| C12 | C13 | N2 | O2 | 179.2° | 180.0° |
| C13 | C12 | C14 | H | 118.0° | 120.1° |
| C13 | C12 | C14 | N1 | 178.7° | 174.6° |
| C12 | C13 | N2 | H18 | 179.2° | 180.0° |
| C12 | C13 | N2 | H17 | 0.8° | 0.0° |
| C13 | C12 | C11 | H15 | 55.2° | 61.3° |
| C13 | C12 | C11 | H16 | 64.3° | 58.7° |
| C13 | C12 | C14 | H19 | 58.7° | 65.6° |
| C13 | C12 | C14 | H20 | 61.3° | 54.8° |
| N2 | C13 | C12 | C14 | 112.1° | 60.1° |
| C13 | N2 | H18 | H17 | 180.0° | 180.0° |
| N2 | C13 | C12 | H | 5.8° | 60.0° |
| O2 | C13 | C12 | C14 | 67.1° | 119.9° |
| O2 | C13 | N2 | H18 | 0.0° | 0.0° |
| O2 | C13 | N2 | H17 | 180.0° | 180.0° |
| O2 | C13 | C12 | H | 175.0° | 120.0° |
| C12 | C14 | N1 | H19 | 120.0° | 119.8° |
| C12 | C14 | N1 | H20 | 120.0° | 119.8° |
| C14 | C12 | C11 | H15 | 67.4° | 58.6° |
| C14 | C12 | C11 | H16 | 173.1° | 178.6° |
| C12 | C14 | H19 | H20 | 120.0° | 120.3° |
| N1 | C14 | C12 | H | 63.3° | 65.3° |
| C14 | N1 | C9 | H11 | 60.8° | 66.2° |
| C14 | N1 | C9 | H12 | 179.7° | 173.4° |
| N1 | C14 | H19 | H20 | 120.0° | 120.4° |
| H6 | C4 | C3 | H5 | 0.3° | 0.3° |
| H7 | C6 | H9 | H8 | 120.0° | 120.1° |
| H13 | C10 | C11 | H15 | 51.8° | 178.6° |
| H13 | C10 | C11 | H16 | 67.5° | 61.5° |
| H13 | C10 | C9 | H11 | 54.3° | 174.9° |
| H13 | C10 | C9 | H12 | 65.2° | 54.5° |
| H14 | C10 | C11 | H15 | 171.4° | 61.3° |
| H14 | C10 | C11 | H16 | 52.1° | 58.6° |
| H14 | C10 | C9 | H11 | 173.8° | 54.8° |
| H14 | C10 | C9 | H12 | 54.3° | 65.6° |
| H | C12 | C11 | H15 | 173.9° | 178.6° |
| H | C12 | C11 | H16 | 54.5° | 61.5° |
| H | C12 | C14 | H19 | 176.7° | 54.5° |
| H | C12 | C14 | H20 | 56.7° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.0° | 0.3° |
