KJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C08 | doub | 1.22Å | 1.19Å | |
| C09 | C08 | sing | 1.41Å | 1.39Å | |
| C09 | C05 | doub | 1.35Å | 1.37Å | |
| C08 | C04 | sing | 1.48Å | 1.40Å | |
| C05 | C03 | sing | 1.46Å | 1.38Å | |
| C04 | C12 | doub | 1.35Å | 1.34Å | |
| C04 | C02 | sing | 1.48Å | 1.39Å | |
| C03 | C02 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C02 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C08 | C09 | 118.5° | 120.2° |
| O01 | C08 | C04 | 120.1° | 120.2° |
| C08 | C09 | C05 | 119.8° | 121.7° |
| C09 | C08 | C04 | 121.4° | 119.6° |
| C08 | C09 | H091 | 120.1° | 119.1° |
| C09 | C05 | C03 | 119.2° | 121.6° |
| C09 | C05 | H051 | 120.4° | 119.2° |
| C05 | C09 | H091 | 120.1° | 119.1° |
| C08 | C04 | C12 | 121.7° | 121.0° |
| C08 | C04 | C02 | 118.3° | 118.1° |
| C05 | C03 | C02 | 121.8° | 120.0° |
| C05 | C03 | C07 | 118.5° | 120.7° |
| C03 | C05 | H051 | 120.4° | 119.2° |
| C12 | C04 | C02 | 120.0° | 120.9° |
| C04 | C12 | H122 | 120.0° | 120.0° |
| C04 | C12 | H2 | 120.0° | 120.0° |
| C04 | C02 | C03 | 119.5° | 118.9° |
| C04 | C02 | C06 | 120.1° | 121.1° |
| C02 | C03 | C07 | 119.7° | 119.3° |
| C03 | C02 | C06 | 120.4° | 120.0° |
| C03 | C07 | C11 | 119.7° | 119.7° |
| C03 | C07 | H071 | 120.2° | 120.1° |
| C02 | C06 | C10 | 119.5° | 119.7° |
| C02 | C06 | H061 | 120.3° | 120.1° |
| C07 | C11 | C10 | 120.8° | 120.7° |
| C11 | C07 | H071 | 120.1° | 120.1° |
| C07 | C11 | H111 | 119.6° | 119.6° |
| C06 | C10 | C11 | 120.0° | 120.5° |
| C06 | C10 | H101 | 120.0° | 119.7° |
| C10 | C06 | H061 | 120.3° | 120.2° |
| C11 | C10 | H101 | 120.0° | 119.8° |
| C10 | C11 | H111 | 119.6° | 119.7° |
| H122 | C12 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C08 | C09 | C04 | 179.9° | 179.9° |
| O01 | C08 | C09 | C05 | 178.4° | 180.0° |
| O01 | C08 | C04 | C12 | 0.6° | 0.0° |
| O01 | C08 | C04 | C02 | 178.3° | 180.0° |
| O01 | C08 | C09 | H091 | 1.6° | 0.1° |
| C08 | C09 | C05 | H091 | 180.0° | 179.9° |
| C08 | C09 | C05 | C03 | 1.0° | 0.1° |
| C09 | C08 | C04 | C12 | 179.3° | 180.0° |
| C09 | C08 | C04 | C02 | 1.7° | 0.0° |
| C08 | C09 | C05 | H051 | 179.0° | 179.9° |
| C05 | C09 | C08 | C04 | 1.7° | 0.1° |
| C09 | C05 | C03 | H051 | 180.0° | 180.0° |
| C09 | C05 | C03 | C02 | 0.4° | 0.1° |
| C09 | C05 | C03 | C07 | 179.4° | 179.7° |
| C08 | C04 | C12 | C02 | 178.9° | 180.0° |
| C08 | C04 | C02 | C03 | 1.1° | 0.0° |
| C08 | C04 | C02 | C06 | 180.0° | 180.0° |
| C04 | C08 | C09 | H091 | 178.3° | 180.0° |
| C08 | C04 | C12 | H122 | 178.9° | 179.9° |
| C08 | C04 | C12 | H2 | 1.1° | 0.0° |
| C05 | C03 | C02 | C04 | 0.5° | 0.0° |
| C05 | C03 | C02 | C07 | 179.8° | 179.8° |
| C05 | C03 | C02 | C06 | 179.4° | 180.0° |
| C05 | C03 | C07 | C11 | 179.6° | 180.0° |
| C05 | C03 | C07 | H071 | 0.4° | 0.3° |
| C03 | C05 | C09 | H091 | 179.0° | 180.0° |
| C12 | C04 | C02 | C03 | 179.9° | 180.0° |
| C12 | C04 | C02 | C06 | 1.1° | 0.0° |
| C04 | C12 | H122 | H2 | 180.0° | 180.0° |
| C04 | C02 | C03 | C06 | 178.9° | 180.0° |
| C04 | C02 | C03 | C07 | 179.3° | 179.8° |
| C04 | C02 | C06 | C10 | 178.5° | 180.0° |
| C04 | C02 | C06 | H061 | 1.5° | 0.0° |
| C02 | C04 | C12 | H122 | 0.0° | 0.1° |
| C02 | C04 | C12 | H2 | 180.0° | 180.0° |
| C02 | C03 | C07 | C11 | 0.2° | 0.2° |
| C03 | C02 | C06 | C10 | 0.3° | 0.0° |
| C02 | C03 | C05 | H051 | 179.5° | 180.0° |
| C03 | C02 | C06 | H061 | 179.7° | 180.0° |
| C02 | C03 | C07 | H071 | 179.8° | 180.0° |
| C07 | C03 | C02 | C06 | 0.4° | 0.2° |
| C03 | C07 | C11 | H071 | 180.0° | 179.8° |
| C03 | C07 | C11 | C10 | 0.8° | 0.0° |
| C07 | C03 | C05 | H051 | 0.7° | 0.3° |
| C03 | C07 | C11 | H111 | 179.2° | 179.9° |
| C02 | C06 | C10 | H061 | 180.0° | 180.0° |
| C02 | C06 | C10 | C11 | 1.3° | 0.2° |
| C02 | C06 | C10 | H101 | 178.7° | 179.9° |
| C07 | C11 | C10 | C06 | 1.6° | 0.2° |
| C07 | C11 | C10 | H111 | 180.0° | 179.9° |
| C07 | C11 | C10 | H101 | 178.4° | 179.9° |
| C06 | C10 | C11 | H101 | 180.0° | 179.7° |
| C06 | C10 | C11 | H111 | 178.5° | 179.7° |
| C11 | C10 | C06 | H061 | 178.7° | 179.7° |
| C10 | C11 | C07 | H071 | 179.2° | 179.7° |
| H101 | C10 | C06 | H061 | 1.3° | 0.0° |
| H101 | C10 | C11 | H111 | 1.5° | 0.0° |
| H051 | C05 | C09 | H091 | 1.0° | 0.0° |
| H071 | C07 | C11 | H111 | 0.8° | 0.3° |
