A1JCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | CL01 | sing | 1.74Å | 1.76Å | |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.37Å | |
| S10 | C09 | sing | 1.81Å | 1.86Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| O11 | C08 | doub | 1.21Å | 1.24Å | |
| N07 | C06 | sing | 1.40Å | 1.42Å | |
| C12 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| S10 | H101 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 118.1° | 120.0° |
| CL01 | C02 | C12 | 118.4° | 120.0° |
| C02 | C03 | C04 | 116.5° | 120.1° |
| C03 | C02 | C12 | 123.5° | 120.1° |
| C02 | C03 | H031 | 121.8° | 120.0° |
| C03 | C04 | C05 | 121.4° | 120.1° |
| C04 | C03 | H031 | 121.8° | 120.0° |
| C03 | C04 | H041 | 119.3° | 120.0° |
| C04 | C05 | C06 | 120.4° | 119.9° |
| C05 | C04 | H041 | 119.3° | 119.9° |
| C04 | C05 | H051 | 119.8° | 120.0° |
| C05 | C06 | N07 | 124.3° | 120.0° |
| C05 | C06 | C12 | 117.7° | 119.9° |
| C06 | C05 | H051 | 119.8° | 120.1° |
| N07 | C08 | C09 | 120.7° | 120.0° |
| N07 | C08 | O11 | 119.0° | 120.0° |
| C08 | N07 | C06 | 130.5° | 120.0° |
| C08 | N07 | H071 | 114.7° | 120.0° |
| S10 | C09 | C08 | 111.1° | 109.5° |
| S10 | C09 | H092 | 109.1° | 109.4° |
| S10 | C09 | H091 | 109.0° | 109.5° |
| C09 | S10 | H101 | 102.0° | 103.0° |
| C09 | C08 | O11 | 120.3° | 120.0° |
| C08 | C09 | H092 | 109.1° | 109.5° |
| C08 | C09 | H091 | 109.1° | 109.5° |
| N07 | C06 | C12 | 117.8° | 120.0° |
| C06 | N07 | H071 | 114.8° | 120.0° |
| C06 | C12 | C02 | 120.4° | 119.9° |
| C06 | C12 | H121 | 119.8° | 120.0° |
| C02 | C12 | H121 | 119.8° | 120.1° |
| H092 | C09 | H091 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C12 | 178.6° | 179.9° |
| CL01 | C02 | C03 | C04 | 179.9° | 180.0° |
| CL01 | C02 | C12 | C06 | 179.0° | 180.0° |
| CL01 | C02 | C12 | H121 | 1.0° | 0.4° |
| CL01 | C02 | C03 | H031 | 0.1° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.1° |
| C03 | C02 | C12 | C06 | 0.4° | 0.1° |
| C03 | C02 | C12 | H121 | 179.6° | 179.7° |
| C02 | C03 | C04 | H041 | 179.5° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.2° | 0.0° |
| C04 | C03 | C02 | C12 | 1.3° | 0.1° |
| C03 | C04 | C05 | H051 | 178.8° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 176.8° | 179.7° |
| C04 | C05 | C06 | C12 | 2.0° | 0.0° |
| C05 | C04 | C03 | H031 | 179.5° | 180.0° |
| C05 | C06 | N07 | C08 | 19.5° | 147.0° |
| C05 | C06 | N07 | C12 | 174.8° | 179.7° |
| C05 | C06 | C12 | C02 | 1.3° | 0.1° |
| C05 | C06 | C12 | H121 | 178.7° | 179.7° |
| C06 | C05 | C04 | H041 | 178.8° | 180.0° |
| C05 | C06 | N07 | H071 | 160.5° | 33.0° |
| N07 | C08 | C09 | S10 | 5.3° | 180.0° |
| N07 | C08 | C09 | O11 | 179.3° | 180.0° |
| C08 | N07 | C06 | H071 | 180.0° | 180.0° |
| C08 | N07 | C06 | C12 | 165.7° | 33.3° |
| N07 | C08 | C09 | H092 | 114.9° | 60.0° |
| N07 | C08 | C09 | H091 | 125.6° | 60.0° |
| S10 | C09 | C08 | H092 | 120.2° | 120.0° |
| S10 | C09 | C08 | H091 | 120.2° | 120.0° |
| S10 | C09 | C08 | O11 | 174.0° | 0.0° |
| S10 | C09 | H092 | H091 | 119.3° | 120.0° |
| C09 | C08 | N07 | C06 | 176.4° | 174.7° |
| C08 | C09 | H092 | H091 | 119.3° | 120.0° |
| C09 | C08 | N07 | H071 | 3.6° | 5.3° |
| C08 | C09 | S10 | H101 | 180.0° | 180.0° |
| O11 | C08 | N07 | C06 | 2.9° | 5.3° |
| O11 | C08 | C09 | H092 | 65.8° | 120.0° |
| O11 | C08 | C09 | H091 | 53.8° | 120.0° |
| O11 | C08 | N07 | H071 | 177.1° | 174.7° |
| N07 | C06 | C12 | C02 | 176.4° | 179.7° |
| N07 | C06 | C12 | H121 | 3.6° | 0.0° |
| N07 | C06 | C05 | H051 | 3.1° | 0.4° |
| C06 | C12 | C02 | H121 | 180.0° | 179.6° |
| C12 | C06 | C05 | H051 | 177.9° | 179.9° |
| C12 | C06 | N07 | H071 | 14.3° | 146.7° |
| C12 | C02 | C03 | H031 | 178.7° | 180.0° |
| H031 | C03 | C04 | H041 | 0.5° | 0.0° |
| H041 | C04 | C05 | H051 | 1.2° | 0.0° |
| H092 | C09 | S10 | H101 | 59.8° | 60.0° |
| H091 | C09 | S10 | H101 | 59.8° | 60.0° |
