A1B57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.66Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O3 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| 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 | O | C1 | 118.0° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 124.5° | 120.1° |
| O | C1 | C6 | 114.8° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | C6 | 120.3° | 119.9° |
| C1 | C2 | H4 | 120.1° | 119.9° |
| C2 | C3 | C4 | 119.5° | 120.2° |
| C2 | C3 | H5 | 120.3° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.0° |
| C3 | C4 | CL | 119.3° | 119.9° |
| C3 | C4 | C5 | 122.0° | 120.2° |
| C4 | C3 | H5 | 120.3° | 119.9° |
| CL | C4 | C5 | 118.7° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H6 | 120.4° | 120.1° |
| C5 | C6 | C1 | 119.2° | 119.8° |
| C5 | C6 | N | 119.2° | 120.1° |
| C6 | C5 | H6 | 120.4° | 120.0° |
| C1 | C6 | N | 121.3° | 120.1° |
| C6 | N | S | 120.3° | 120.0° |
| C6 | N | H7 | 106.7° | 120.0° |
| N | S | O1 | 109.2° | 106.4° |
| N | S | O2 | 107.4° | 106.4° |
| N | S | N1 | 109.6° | 107.3° |
| S | N | H7 | 106.7° | 120.0° |
| O1 | S | O2 | 118.9° | 123.2° |
| O1 | S | N1 | 104.7° | 106.4° |
| O2 | S | N1 | 106.8° | 106.4° |
| S | N1 | C7 | 118.0° | 120.6° |
| S | N1 | C12 | 114.1° | 120.7° |
| N1 | C7 | C8 | 111.0° | 108.8° |
| C7 | N1 | C12 | 113.1° | 118.7° |
| N1 | C7 | H8 | 109.1° | 109.6° |
| N1 | C7 | H9 | 109.1° | 109.6° |
| C7 | C8 | C9 | 111.0° | 109.3° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C8 | C7 | H9 | 109.1° | 109.6° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | C10 | 111.4° | 109.6° |
| C9 | C8 | H10 | 109.1° | 109.5° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.7° | 109.5° |
| C9 | C10 | C12 | 108.2° | 109.3° |
| C9 | C10 | H | 107.9° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.4° |
| C10 | C9 | H13 | 109.0° | 109.5° |
| C10 | C11 | N2 | 116.2° | 120.0° |
| C10 | C11 | O3 | 121.1° | 120.0° |
| C11 | C10 | C12 | 112.9° | 109.5° |
| C11 | C10 | H | 108.1° | 109.5° |
| N2 | C11 | O3 | 122.7° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C10 | C12 | N1 | 109.3° | 108.8° |
| C12 | C10 | H | 107.9° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.6° |
| C10 | C12 | H17 | 109.5° | 109.6° |
| N1 | C12 | H16 | 109.5° | 109.6° |
| N1 | C12 | H17 | 109.5° | 109.6° |
| H8 | C7 | H9 | 109.5° | 109.7° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.7° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.4° |
| H3 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 24.5° | 0.1° |
| C | O | C1 | C6 | 162.5° | 179.7° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.1° |
| O | C | H3 | H1 | 120.0° | 120.1° |
| O | C1 | C2 | C6 | 172.6° | 179.7° |
| O | C1 | C2 | C3 | 170.9° | 180.0° |
| O | C1 | C6 | C5 | 174.0° | 179.7° |
| O | C1 | C6 | N | 0.5° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.1° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 9.1° | 0.4° |
| C1 | C2 | C3 | H4 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 2.5° | 0.6° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | N | 172.8° | 180.0° |
| C1 | C2 | C3 | H5 | 177.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | CL | 179.6° | 179.8° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C3 | C2 | C1 | C6 | 1.7° | 0.3° |
| C3 | C4 | CL | C5 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | H6 | 178.4° | 179.7° |
| C4 | C3 | C2 | H4 | 177.6° | 179.8° |
| CL | C4 | C5 | C6 | 178.0° | 180.0° |
| CL | C4 | C5 | H6 | 2.0° | 0.0° |
| CL | C4 | C3 | H5 | 0.4° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.4° | 0.0° |
| C4 | C5 | C6 | N | 171.3° | 180.0° |
| C5 | C4 | C3 | H5 | 179.2° | 180.0° |
| C5 | C6 | C1 | N | 173.6° | 180.0° |
| C5 | C6 | N | S | 49.7° | 35.6° |
| C5 | C6 | N | H7 | 171.1° | 144.5° |
| C1 | C6 | N | S | 123.9° | 144.4° |
| C1 | C6 | C5 | H6 | 177.7° | 180.0° |
| C1 | C6 | N | H7 | 2.4° | 35.5° |
| C6 | C1 | C2 | H4 | 178.3° | 179.9° |
| C6 | N | S | H7 | 121.5° | 179.9° |
| C6 | N | S | O1 | 23.0° | 53.6° |
| C6 | N | S | O2 | 153.3° | 173.5° |
| C6 | N | S | N1 | 91.1° | 59.9° |
| N | C6 | C5 | H6 | 8.7° | 0.0° |
| N | S | O1 | O2 | 123.7° | 122.9° |
| N | S | O1 | N1 | 117.3° | 114.1° |
| N | S | O2 | N1 | 117.5° | 114.1° |
| N | S | N1 | C7 | 43.6° | 90.0° |
| N | S | N1 | C12 | 179.9° | 90.3° |
| O1 | S | O2 | N1 | 118.0° | 122.9° |
| O1 | S | N1 | C7 | 160.7° | 156.5° |
| O1 | S | N1 | C12 | 62.9° | 23.3° |
| O1 | S | N | H7 | 98.5° | 126.5° |
| O2 | S | N1 | C7 | 72.4° | 23.6° |
| O2 | S | N1 | C12 | 64.1° | 156.2° |
| O2 | S | N | H7 | 31.8° | 6.4° |
| S | N1 | C7 | C12 | 136.9° | 179.8° |
| S | N1 | C7 | C8 | 166.3° | 126.1° |
| S | N1 | C12 | C10 | 160.0° | 126.1° |
| S | N1 | C7 | H8 | 73.5° | 114.1° |
| S | N1 | C7 | H9 | 46.0° | 6.3° |
| S | N1 | C12 | H16 | 80.0° | 6.3° |
| S | N1 | C12 | H17 | 40.0° | 114.1° |
| N1 | S | N | H7 | 147.4° | 120.0° |
| N1 | C7 | C8 | H8 | 120.2° | 119.8° |
| N1 | C7 | C8 | H9 | 120.2° | 119.8° |
| N1 | C7 | C8 | C9 | 51.7° | 54.6° |
| C7 | N1 | C12 | C10 | 61.4° | 53.6° |
| N1 | C7 | H8 | H9 | 119.3° | 120.3° |
| N1 | C7 | C8 | H10 | 171.9° | 174.6° |
| N1 | C7 | C8 | H11 | 68.5° | 65.3° |
| C7 | N1 | C12 | H16 | 58.6° | 173.4° |
| C7 | N1 | C12 | H17 | 178.6° | 66.1° |
| C7 | C8 | C9 | H10 | 120.2° | 120.0° |
| C7 | C8 | C9 | H11 | 120.2° | 119.9° |
| C7 | C8 | C9 | C10 | 53.6° | 61.3° |
| C8 | C7 | N1 | C12 | 56.9° | 53.6° |
| C8 | C7 | H8 | H9 | 119.3° | 120.4° |
| C7 | C8 | H10 | H11 | 119.3° | 120.1° |
| C7 | C8 | C9 | H12 | 66.7° | 58.7° |
| C7 | C8 | C9 | H13 | 173.9° | 178.6° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 120.1° |
| C8 | C9 | C10 | C11 | 177.8° | 178.7° |
| C8 | C9 | C10 | C12 | 57.3° | 61.3° |
| C9 | C8 | C7 | H8 | 68.5° | 65.2° |
| C9 | C8 | C7 | H9 | 171.9° | 174.4° |
| C9 | C8 | H10 | H11 | 119.3° | 120.1° |
| C8 | C9 | C10 | H | 59.2° | 58.6° |
| C8 | C9 | H12 | H13 | 119.2° | 120.0° |
| C9 | C10 | C11 | C12 | 122.2° | 119.9° |
| C9 | C10 | C11 | H | 118.5° | 120.1° |
| C9 | C10 | C11 | N2 | 109.1° | 60.0° |
| C9 | C10 | C11 | O3 | 72.4° | 119.9° |
| C9 | C10 | C12 | H | 116.4° | 119.9° |
| C9 | C10 | C12 | N1 | 60.1° | 54.6° |
| C10 | C9 | C8 | H10 | 173.8° | 178.7° |
| C10 | C9 | C8 | H11 | 66.6° | 58.6° |
| C10 | C9 | H12 | H13 | 119.1° | 119.9° |
| C9 | C10 | C12 | H16 | 59.9° | 174.4° |
| C9 | C10 | C12 | H17 | 180.0° | 65.2° |
| C10 | C11 | N2 | O3 | 178.5° | 179.9° |
| C11 | C10 | C12 | H | 119.4° | 120.1° |
| C11 | C10 | C12 | N1 | 175.8° | 174.6° |
| C10 | C11 | N2 | H15 | 178.5° | 0.0° |
| C10 | C11 | N2 | H14 | 1.6° | 179.9° |
| C11 | C10 | C9 | H12 | 61.9° | 61.3° |
| C11 | C10 | C9 | H13 | 57.5° | 58.7° |
| C11 | C10 | C12 | H16 | 64.2° | 65.6° |
| C11 | C10 | C12 | H17 | 55.9° | 54.8° |
| N2 | C11 | C10 | C12 | 128.7° | 179.9° |
| N2 | C11 | C10 | H | 9.4° | 60.0° |
| C11 | N2 | H15 | H14 | 179.9° | 180.0° |
| O3 | C11 | C10 | C12 | 49.8° | 0.0° |
| O3 | C11 | C10 | H | 169.1° | 120.0° |
| O3 | C11 | N2 | H15 | 0.0° | 180.0° |
| O3 | C11 | N2 | H14 | 180.0° | 0.0° |
| C10 | C12 | N1 | H16 | 120.0° | 119.8° |
| C10 | C12 | N1 | H17 | 120.0° | 119.8° |
| C12 | C10 | C9 | H12 | 63.0° | 58.7° |
| C12 | C10 | C9 | H13 | 177.6° | 178.6° |
| C10 | C12 | H16 | H17 | 120.1° | 120.3° |
| C12 | N1 | C7 | H8 | 63.4° | 66.2° |
| C12 | N1 | C7 | H9 | 177.1° | 173.4° |
| N1 | C12 | C10 | H | 56.4° | 65.3° |
| N1 | C12 | H16 | H17 | 120.0° | 120.4° |
| H8 | C7 | C8 | H10 | 51.7° | 54.8° |
| H8 | C7 | C8 | H11 | 171.2° | 174.9° |
| H9 | C7 | C8 | H10 | 67.9° | 65.6° |
| H9 | C7 | C8 | H11 | 51.7° | 54.5° |
| H10 | C8 | C9 | H12 | 53.6° | 61.3° |
| H10 | C8 | C9 | H13 | 65.9° | 58.6° |
| H11 | C8 | C9 | H12 | 173.1° | 178.6° |
| H11 | C8 | C9 | H13 | 53.7° | 61.5° |
| H | C10 | C9 | H12 | 179.5° | 178.6° |
| H | C10 | C9 | H13 | 61.1° | 61.4° |
| H | C10 | C12 | H16 | 176.4° | 54.5° |
| H | C10 | C12 | H17 | 63.6° | 174.9° |
| H2 | C | H3 | H1 | 120.0° | 119.9° |
| H5 | C3 | C2 | H4 | 2.5° | 0.4° |
