A1ACB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| N | C1 | sing | 1.33Å | 1.37Å | Aromatic |
| S | C1 | sing | 1.76Å | 1.76Å | |
| S | C | sing | 1.81Å | 1.80Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.66Å | |
| C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.36Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C12 | sing | 1.39Å | 1.46Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C9 | sing | 1.34Å | 1.41Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | O | doub | 1.21Å | 1.22Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C1 | 115.8° | 120.9° |
| N | C2 | C3 | 121.4° | 119.3° |
| N | C2 | H1 | 119.4° | 120.4° |
| N | C1 | S | 115.3° | 119.2° |
| N | C1 | N3 | 126.8° | 121.6° |
| C1 | S | C | 107.1° | 100.0° |
| S | C1 | N3 | 117.9° | 119.2° |
| S | C | H9 | 109.5° | 109.5° |
| S | C | H10 | 109.5° | 109.5° |
| S | C | H11 | 109.4° | 109.5° |
| C2 | C3 | CL | 119.6° | 120.8° |
| C2 | C3 | C4 | 119.0° | 118.4° |
| C3 | C2 | H1 | 119.3° | 120.3° |
| C1 | N3 | C4 | 117.9° | 120.6° |
| CL | C3 | C4 | 121.4° | 120.8° |
| C3 | C4 | N3 | 119.1° | 119.0° |
| C3 | C4 | N1 | 122.6° | 120.5° |
| N3 | C4 | N1 | 117.6° | 120.5° |
| C4 | N1 | C5 | 128.3° | 120.0° |
| C4 | N1 | H2 | 115.8° | 120.0° |
| N1 | C5 | C6 | 125.9° | 120.1° |
| N1 | C5 | C12 | 113.7° | 120.2° |
| C5 | N1 | H2 | 115.9° | 120.0° |
| C6 | C5 | C12 | 119.5° | 119.7° |
| C5 | C6 | C7 | 122.2° | 120.2° |
| C5 | C6 | H4 | 118.9° | 119.9° |
| C5 | C12 | C11 | 117.9° | 119.9° |
| C5 | C12 | H8 | 121.1° | 120.1° |
| C6 | C7 | C8 | 117.8° | 120.3° |
| C7 | C6 | H4 | 118.9° | 119.9° |
| C6 | C7 | H5 | 121.1° | 119.8° |
| C12 | C11 | C8 | 120.9° | 120.9° |
| C12 | C11 | C10 | 130.6° | 132.8° |
| C11 | C12 | H8 | 121.0° | 120.1° |
| C7 | C8 | C11 | 121.7° | 119.1° |
| C7 | C8 | N2 | 128.3° | 130.7° |
| C8 | C7 | H5 | 121.1° | 119.9° |
| C8 | C11 | C10 | 108.5° | 106.3° |
| C11 | C8 | N2 | 110.0° | 110.2° |
| C11 | C10 | C9 | 102.9° | 104.2° |
| C11 | C10 | H6 | 111.1° | 110.5° |
| C11 | C10 | H7 | 111.1° | 110.7° |
| C8 | N2 | C9 | 110.1° | 112.2° |
| C8 | N2 | H3 | 124.9° | 123.9° |
| N2 | C9 | C10 | 108.4° | 107.1° |
| N2 | C9 | O | 122.6° | 126.4° |
| C9 | N2 | H3 | 125.0° | 123.8° |
| C10 | C9 | O | 129.0° | 126.5° |
| C9 | C10 | H6 | 111.1° | 110.5° |
| C9 | C10 | H7 | 111.1° | 110.5° |
| H6 | C10 | H7 | 109.5° | 110.4° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | C1 | S | 178.0° | 179.7° |
| N | C2 | C3 | H1 | 180.0° | 179.8° |
| C2 | N | C1 | N3 | 1.4° | 0.5° |
| N | C2 | C3 | CL | 177.5° | 179.7° |
| N | C2 | C3 | C4 | 0.8° | 0.3° |
| N | C1 | S | N3 | 179.4° | 179.7° |
| N | C1 | S | C | 179.0° | 0.3° |
| C1 | N | C2 | C3 | 0.4° | 0.5° |
| N | C1 | N3 | C4 | 2.8° | 0.3° |
| C1 | N | C2 | H1 | 179.6° | 179.7° |
| S | C1 | N3 | C4 | 176.6° | 180.0° |
| C1 | S | C | H9 | 180.0° | 60.0° |
| C1 | S | C | H10 | 60.0° | 180.0° |
| C1 | S | C | H11 | 60.0° | 60.0° |
| C | S | C1 | N3 | 0.4° | 180.0° |
| S | C | H9 | H10 | 120.0° | 120.0° |
| S | C | H9 | H11 | 120.0° | 120.1° |
| S | C | H10 | H11 | 120.0° | 120.0° |
| C2 | C3 | CL | C4 | 178.3° | 180.0° |
| C2 | C3 | C4 | N3 | 0.6° | 0.0° |
| C2 | C3 | C4 | N1 | 171.2° | 180.0° |
| C1 | N3 | C4 | C3 | 2.2° | 0.0° |
| C1 | N3 | C4 | N1 | 173.3° | 180.0° |
| CL | C3 | C4 | N3 | 178.8° | 180.0° |
| CL | C3 | C4 | N1 | 10.6° | 0.0° |
| CL | C3 | C2 | H1 | 2.5° | 0.0° |
| C3 | C4 | N3 | N1 | 171.1° | 180.0° |
| C3 | C4 | N1 | C5 | 178.1° | 174.2° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| C3 | C4 | N1 | H2 | 1.9° | 5.7° |
| N3 | C4 | N1 | C5 | 11.2° | 5.8° |
| N3 | C4 | N1 | H2 | 168.8° | 174.2° |
| C4 | N1 | C5 | H2 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 28.7° | 145.9° |
| C4 | N1 | C5 | C12 | 140.0° | 34.4° |
| N1 | C5 | C6 | C12 | 168.1° | 179.7° |
| N1 | C5 | C6 | C7 | 171.6° | 180.0° |
| N1 | C5 | C12 | C11 | 172.4° | 179.7° |
| N1 | C5 | C6 | H4 | 8.4° | 0.0° |
| N1 | C5 | C12 | H8 | 7.6° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | C12 | C11 | 2.9° | 0.6° |
| C5 | C6 | C7 | C8 | 2.4° | 0.0° |
| C6 | C5 | N1 | H2 | 151.3° | 34.2° |
| C5 | C6 | C7 | H5 | 177.6° | 179.9° |
| C6 | C5 | C12 | H8 | 177.1° | 179.7° |
| C12 | C5 | C6 | C7 | 3.5° | 0.3° |
| C5 | C12 | C11 | H8 | 180.0° | 179.6° |
| C5 | C12 | C11 | C8 | 1.3° | 0.7° |
| C5 | C12 | C11 | C10 | 178.7° | 179.8° |
| C12 | C5 | N1 | H2 | 40.0° | 145.5° |
| C12 | C5 | C6 | H4 | 176.5° | 179.7° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 0.7° | 0.0° |
| C6 | C7 | C8 | N2 | 176.2° | 180.0° |
| C12 | C11 | C8 | C7 | 0.2° | 0.3° |
| C12 | C11 | C8 | C10 | 180.0° | 179.6° |
| C12 | C11 | C8 | N2 | 177.2° | 179.7° |
| C12 | C11 | C10 | C9 | 177.0° | 179.6° |
| C12 | C11 | C10 | H6 | 58.0° | 61.7° |
| C12 | C11 | C10 | H7 | 64.1° | 60.9° |
| C7 | C8 | C11 | N2 | 177.4° | 180.0° |
| C7 | C8 | C11 | C10 | 179.8° | 180.0° |
| C7 | C8 | N2 | C9 | 178.5° | 180.0° |
| C7 | C8 | N2 | H3 | 1.5° | 0.0° |
| C8 | C7 | C6 | H4 | 177.6° | 180.0° |
| C11 | C8 | N2 | C9 | 1.3° | 0.0° |
| C8 | C11 | C10 | C9 | 3.1° | 0.0° |
| C11 | C8 | N2 | H3 | 178.7° | 180.0° |
| C11 | C8 | C7 | H5 | 179.3° | 179.9° |
| C8 | C11 | C10 | H6 | 122.0° | 118.7° |
| C8 | C11 | C10 | H7 | 115.9° | 118.7° |
| C8 | C11 | C12 | H8 | 178.7° | 179.7° |
| C10 | C11 | C8 | N2 | 2.8° | 0.0° |
| C11 | C10 | C9 | N2 | 2.3° | 0.0° |
| C11 | C10 | C9 | H6 | 119.0° | 118.6° |
| C11 | C10 | C9 | H7 | 118.9° | 118.9° |
| C11 | C10 | C9 | O | 176.1° | 180.0° |
| C11 | C10 | H6 | H7 | 123.1° | 122.7° |
| C10 | C11 | C12 | H8 | 1.3° | 0.2° |
| C8 | N2 | C9 | H3 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 0.7° | 0.0° |
| C8 | N2 | C9 | O | 177.8° | 180.0° |
| N2 | C8 | C7 | H5 | 3.8° | 0.1° |
| N2 | C9 | C10 | O | 178.4° | 180.0° |
| N2 | C9 | C10 | H6 | 121.3° | 118.7° |
| N2 | C9 | C10 | H7 | 116.6° | 118.8° |
| C10 | C9 | N2 | H3 | 179.3° | 179.9° |
| C9 | C10 | H6 | H7 | 123.0° | 122.6° |
| O | C9 | N2 | H3 | 2.2° | 0.0° |
| O | C9 | C10 | H6 | 57.2° | 61.4° |
| O | C9 | C10 | H7 | 64.9° | 61.2° |
| H4 | C6 | C7 | H5 | 2.4° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
