JNG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | S05 | sing | 1.81Å | 1.86Å | |
| C04 | C02 | sing | 1.51Å | 1.44Å | |
| S05 | C06 | sing | 1.76Å | 1.46Å | |
| C12 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.33Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.22Å | |
| C11 | C09 | doub | 1.38Å | 1.33Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.31Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.31Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.61Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S05 | C04 | C02 | 105.1° | 109.5° |
| C04 | S05 | C06 | 114.5° | 103.0° |
| S05 | C04 | H042 | 110.6° | 109.5° |
| S05 | C04 | H041 | 110.5° | 109.4° |
| C04 | C02 | O01 | 115.8° | 120.0° |
| C04 | C02 | O03 | 121.3° | 120.0° |
| C02 | C04 | H042 | 110.6° | 109.5° |
| C02 | C04 | H041 | 110.6° | 109.5° |
| S05 | C06 | C12 | 121.8° | 120.1° |
| S05 | C06 | C07 | 119.8° | 120.1° |
| C06 | C12 | C11 | 119.3° | 119.9° |
| C12 | C06 | C07 | 118.4° | 119.9° |
| C06 | C12 | H121 | 120.4° | 120.1° |
| C12 | C11 | C09 | 117.6° | 120.1° |
| C12 | C11 | H111 | 121.2° | 120.0° |
| C11 | C12 | H121 | 120.3° | 120.0° |
| C06 | C07 | C08 | 122.2° | 119.9° |
| C06 | C07 | H071 | 118.9° | 120.0° |
| O01 | C02 | O03 | 122.8° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C11 | C09 | C08 | 122.7° | 120.1° |
| C11 | C09 | CL10 | 119.2° | 120.0° |
| C09 | C11 | H111 | 121.2° | 119.9° |
| C07 | C08 | C09 | 119.6° | 120.1° |
| C08 | C07 | H071 | 118.9° | 120.0° |
| C07 | C08 | H081 | 120.2° | 119.9° |
| C08 | C09 | CL10 | 118.0° | 119.9° |
| C09 | C08 | H081 | 120.2° | 120.0° |
| H042 | C04 | H041 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S05 | C04 | C02 | H042 | 119.3° | 120.0° |
| S05 | C04 | C02 | H041 | 119.3° | 120.0° |
| C04 | S05 | C06 | C12 | 58.9° | 0.3° |
| C04 | S05 | C06 | C07 | 121.8° | 180.0° |
| S05 | C04 | C02 | O01 | 32.8° | 0.0° |
| S05 | C04 | C02 | O03 | 148.8° | 179.7° |
| S05 | C04 | H042 | H041 | 122.0° | 120.0° |
| C02 | C04 | S05 | C06 | 79.0° | 180.0° |
| C04 | C02 | O01 | O03 | 178.4° | 179.8° |
| C04 | C02 | O03 | H1 | 178.4° | 179.8° |
| C02 | C04 | H042 | H041 | 122.0° | 120.0° |
| S05 | C06 | C12 | C07 | 179.3° | 179.8° |
| S05 | C06 | C12 | C11 | 176.9° | 179.7° |
| S05 | C06 | C07 | C08 | 179.9° | 180.0° |
| C06 | S05 | C04 | H042 | 40.3° | 60.0° |
| C06 | S05 | C04 | H041 | 161.6° | 60.0° |
| S05 | C06 | C07 | H071 | 0.1° | 0.0° |
| S05 | C06 | C12 | H121 | 3.1° | 0.0° |
| C06 | C12 | C11 | H121 | 180.0° | 179.7° |
| C06 | C12 | C11 | C09 | 2.9° | 0.5° |
| C12 | C06 | C07 | C08 | 0.8° | 0.2° |
| C12 | C06 | C07 | H071 | 179.2° | 179.8° |
| C06 | C12 | C11 | H111 | 177.2° | 179.7° |
| C11 | C12 | C06 | C07 | 3.8° | 0.5° |
| C12 | C11 | C09 | H111 | 180.0° | 179.8° |
| C12 | C11 | C09 | C08 | 1.1° | 0.2° |
| C12 | C11 | C09 | CL10 | 179.0° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 3.2° | 0.0° |
| C06 | C07 | C08 | H081 | 176.8° | 180.0° |
| C07 | C06 | C12 | H121 | 176.2° | 179.8° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O01 | C02 | C04 | H042 | 152.1° | 120.0° |
| O01 | C02 | C04 | H041 | 86.6° | 120.0° |
| O03 | C02 | C04 | H042 | 29.5° | 60.2° |
| O03 | C02 | C04 | H041 | 91.9° | 59.7° |
| C11 | C09 | C08 | C07 | 4.2° | 0.0° |
| C11 | C09 | C08 | CL10 | 177.9° | 180.0° |
| C11 | C09 | C08 | H081 | 175.8° | 180.0° |
| C09 | C11 | C12 | H121 | 177.2° | 179.8° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | CL10 | 178.0° | 180.0° |
| C09 | C08 | C07 | H071 | 176.8° | 179.9° |
| C08 | C09 | C11 | H111 | 178.8° | 180.0° |
| CL10 | C09 | C08 | H081 | 2.0° | 0.1° |
| CL10 | C09 | C11 | H111 | 1.0° | 0.0° |
| H071 | C07 | C08 | H081 | 3.2° | 0.0° |
| H111 | C11 | C12 | H121 | 2.8° | 0.0° |
