A1CKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | S02 | sing | 1.76Å | 1.57Å | Aromatic |
| C01 | C05 | doub | 1.36Å | 1.45Å | Aromatic |
| C01 | N11 | sing | 1.38Å | 1.45Å | |
| S02 | C03 | sing | 1.76Å | 1.56Å | Aromatic |
| C03 | C04 | doub | 1.37Å | 1.45Å | Aromatic |
| C03 | C06 | sing | 1.40Å | 1.52Å | |
| C04 | C05 | sing | 1.37Å | 1.58Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.32Å | |
| C06 | C10 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | sing | 1.40Å | 1.53Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| N11 | C13 | sing | 1.46Å | 1.45Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C08 | O1 | doub | 1.22Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S02 | C01 | C05 | 108.8° | 109.8° |
| S02 | C01 | N11 | 128.8° | 125.0° |
| C01 | S02 | C03 | 105.7° | 91.2° |
| C05 | C01 | N11 | 122.4° | 125.2° |
| C01 | C05 | C04 | 108.1° | 114.9° |
| C01 | C05 | H051 | 125.9° | 122.5° |
| C01 | N11 | C12 | 120.9° | 119.9° |
| C01 | N11 | C13 | 119.1° | 120.0° |
| S02 | C03 | C04 | 108.9° | 109.6° |
| S02 | C03 | C06 | 128.3° | 125.2° |
| C04 | C03 | C06 | 122.8° | 125.2° |
| C03 | C04 | C05 | 108.5° | 114.6° |
| C03 | C04 | H041 | 125.8° | 122.7° |
| C03 | C06 | C07 | 121.0° | 120.0° |
| C03 | C06 | C10 | 118.0° | 120.0° |
| C05 | C04 | H041 | 125.7° | 122.7° |
| C04 | C05 | H051 | 126.0° | 122.5° |
| C07 | C06 | C10 | 121.0° | 120.0° |
| C06 | C07 | C08 | 120.0° | 120.0° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C06 | C10 | H103 | 109.5° | 109.5° |
| C06 | C10 | H102 | 109.5° | 109.4° |
| C06 | C10 | H101 | 109.5° | 109.5° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.6° | 120.0° |
| C07 | C08 | O1 | 118.8° | 120.0° |
| C12 | N11 | C13 | 120.0° | 120.0° |
| N11 | C12 | H122 | 109.5° | 109.5° |
| N11 | C12 | H121 | 109.5° | 109.4° |
| N11 | C12 | H123 | 109.5° | 109.5° |
| N11 | C13 | H132 | 109.5° | 109.4° |
| N11 | C13 | H133 | 109.5° | 109.4° |
| N11 | C13 | H131 | 109.4° | 109.5° |
| H103 | C10 | H102 | 109.5° | 109.4° |
| H103 | C10 | H101 | 109.4° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H133 | C13 | H131 | 109.5° | 109.5° |
| H081 | C08 | O1 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S02 | C01 | C05 | N11 | 179.9° | 179.8° |
| C01 | S02 | C03 | C04 | 0.3° | 0.0° |
| C01 | S02 | C03 | C06 | 179.6° | 180.0° |
| S02 | C01 | C05 | C04 | 0.2° | 0.0° |
| S02 | C01 | N11 | C12 | 0.7° | 180.0° |
| S02 | C01 | N11 | C13 | 180.0° | 0.0° |
| S02 | C01 | C05 | H051 | 179.8° | 180.0° |
| C05 | C01 | S02 | C03 | 0.3° | 0.0° |
| C01 | C05 | C04 | C03 | 0.1° | 0.0° |
| C01 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C01 | N11 | C12 | 179.4° | 0.2° |
| C05 | C01 | N11 | C13 | 0.1° | 179.8° |
| C01 | C05 | C04 | H041 | 179.9° | 180.0° |
| N11 | C01 | S02 | C03 | 179.8° | 179.8° |
| N11 | C01 | C05 | C04 | 179.8° | 179.8° |
| C01 | N11 | C12 | C13 | 179.3° | 180.0° |
| C01 | N11 | C12 | H122 | 180.0° | 0.0° |
| C01 | N11 | C12 | H121 | 60.0° | 120.0° |
| C01 | N11 | C12 | H123 | 60.0° | 120.1° |
| C01 | N11 | C13 | H132 | 180.0° | 90.1° |
| C01 | N11 | C13 | H133 | 60.0° | 149.9° |
| C01 | N11 | C13 | H131 | 60.0° | 30.0° |
| N11 | C01 | C05 | H051 | 0.2° | 0.1° |
| S02 | C03 | C04 | C06 | 179.9° | 180.0° |
| S02 | C03 | C04 | C05 | 0.1° | 0.0° |
| S02 | C03 | C06 | C07 | 4.9° | 115.0° |
| S02 | C03 | C06 | C10 | 174.6° | 65.0° |
| S02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C04 | C03 | C06 | C07 | 175.2° | 65.0° |
| C04 | C03 | C06 | C10 | 5.3° | 115.0° |
| C03 | C04 | C05 | H051 | 179.9° | 179.9° |
| C06 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | C06 | C07 | C10 | 179.5° | 180.0° |
| C03 | C06 | C07 | C08 | 179.9° | 180.0° |
| C03 | C06 | C10 | H103 | 180.0° | 90.0° |
| C03 | C06 | C10 | H102 | 60.0° | 150.0° |
| C03 | C06 | C10 | H101 | 60.0° | 30.0° |
| C06 | C03 | C04 | H041 | 0.2° | 0.0° |
| C03 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C07 | C06 | C10 | H103 | 0.5° | 90.0° |
| C07 | C06 | C10 | H102 | 119.5° | 30.0° |
| C07 | C06 | C10 | H101 | 120.5° | 150.0° |
| C06 | C07 | C08 | H081 | 15.8° | 0.1° |
| C06 | C07 | C08 | O1 | 164.1° | 180.0° |
| C10 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C10 | H103 | H102 | 120.0° | 120.0° |
| C06 | C10 | H103 | H101 | 120.0° | 120.0° |
| C06 | C10 | H102 | H101 | 120.0° | 120.0° |
| C10 | C06 | C07 | H071 | 179.4° | 180.0° |
| C07 | C08 | H081 | O1 | 180.0° | 180.0° |
| N11 | C12 | H122 | H121 | 120.0° | 120.0° |
| N11 | C12 | H122 | H123 | 120.0° | 120.0° |
| N11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C12 | N11 | C13 | H132 | 0.7° | 90.0° |
| C12 | N11 | C13 | H133 | 120.6° | 30.0° |
| C12 | N11 | C13 | H131 | 119.4° | 150.0° |
| C13 | N11 | C12 | H122 | 0.6° | 180.0° |
| C13 | N11 | C12 | H121 | 119.4° | 60.0° |
| C13 | N11 | C12 | H123 | 120.6° | 60.0° |
| N11 | C13 | H132 | H133 | 120.0° | 119.9° |
| N11 | C13 | H132 | H131 | 120.0° | 120.0° |
| N11 | C13 | H133 | H131 | 120.0° | 120.0° |
| H103 | C10 | H102 | H101 | 120.0° | 119.9° |
| H122 | C12 | H121 | H123 | 120.0° | 120.0° |
| H132 | C13 | H133 | H131 | 120.0° | 120.1° |
| H041 | C04 | C05 | H051 | 0.1° | 0.0° |
| H071 | C07 | C08 | H081 | 164.2° | 180.0° |
| H071 | C07 | C08 | O1 | 15.8° | 0.0° |
