KKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | O01 | sing | 1.34Å | 1.44Å | |
| C06 | C05 | doub | 1.35Å | 1.48Å | |
| O01 | C02 | sing | 1.34Å | 1.44Å | |
| C05 | C04 | sing | 1.41Å | 1.45Å | |
| C02 | C03 | doub | 1.35Å | 1.50Å | |
| C04 | C03 | sing | 1.47Å | 1.41Å | |
| C04 | C07 | doub | 1.39Å | 1.44Å | |
| C03 | O10 | sing | 1.35Å | 1.45Å | |
| C07 | C11 | sing | 1.51Å | 1.50Å | |
| C07 | C08 | sing | 1.39Å | 1.46Å | |
| O10 | C08 | sing | 1.35Å | 1.50Å | |
| C08 | O09 | doub | 1.22Å | 1.22Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C06 | C05 | 121.2° | 121.7° |
| C06 | O01 | C02 | 120.6° | 123.1° |
| O01 | C06 | H3 | 119.4° | 119.1° |
| C06 | C05 | C04 | 118.0° | 118.4° |
| C06 | C05 | H2 | 121.0° | 120.8° |
| C05 | C06 | H3 | 119.4° | 119.2° |
| O01 | C02 | C03 | 117.9° | 120.3° |
| O01 | C02 | H1 | 121.1° | 119.8° |
| C05 | C04 | C03 | 121.3° | 118.2° |
| C05 | C04 | C07 | 129.2° | 135.8° |
| C04 | C05 | H2 | 121.0° | 120.8° |
| C02 | C03 | C04 | 121.0° | 118.2° |
| C02 | C03 | O10 | 127.1° | 135.0° |
| C03 | C02 | H1 | 121.1° | 119.8° |
| C03 | C04 | C07 | 109.6° | 106.0° |
| C04 | C03 | O10 | 112.0° | 106.8° |
| C04 | C07 | C11 | 127.2° | 126.4° |
| C04 | C07 | C08 | 105.2° | 107.1° |
| C03 | O10 | C08 | 102.3° | 109.9° |
| C11 | C07 | C08 | 127.6° | 126.5° |
| C07 | C11 | H5 | 109.5° | 109.5° |
| C07 | C11 | H6 | 109.5° | 109.4° |
| C07 | C11 | H7 | 109.4° | 109.5° |
| C07 | C08 | O10 | 110.9° | 110.2° |
| C07 | C08 | O09 | 126.8° | 124.9° |
| O10 | C08 | O09 | 122.3° | 124.9° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C06 | C05 | H3 | 180.0° | 180.0° |
| O01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | O01 | C02 | C03 | 0.0° | 0.0° |
| C06 | O01 | C02 | H1 | 179.9° | 180.0° |
| O01 | C06 | C05 | H2 | 179.9° | 180.0° |
| C05 | C06 | O01 | C02 | 0.1° | 0.0° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C06 | C05 | C04 | C07 | 179.9° | 180.0° |
| O01 | C02 | C03 | H1 | 180.0° | 180.0° |
| O01 | C02 | C03 | C04 | 0.0° | 0.0° |
| O01 | C02 | C03 | O10 | 179.9° | 180.0° |
| C02 | O01 | C06 | H3 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | C07 | 179.9° | 180.0° |
| C05 | C04 | C03 | O10 | 179.9° | 180.0° |
| C05 | C04 | C07 | C11 | 0.1° | 0.1° |
| C05 | C04 | C07 | C08 | 179.9° | 179.9° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | O10 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C02 | C03 | O10 | C08 | 179.9° | 180.0° |
| C03 | C04 | C07 | C11 | 180.0° | 180.0° |
| C03 | C04 | C07 | C08 | 0.0° | 0.0° |
| C04 | C03 | O10 | C08 | 0.0° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C07 | C04 | C03 | O10 | 0.0° | 0.0° |
| C04 | C07 | C11 | C08 | 179.9° | 180.0° |
| C04 | C07 | C08 | O10 | 0.1° | 0.0° |
| C04 | C07 | C08 | O09 | 180.0° | 180.0° |
| C07 | C04 | C05 | H2 | 0.1° | 0.1° |
| C04 | C07 | C11 | H5 | 180.0° | 90.0° |
| C04 | C07 | C11 | H6 | 60.0° | 150.0° |
| C04 | C07 | C11 | H7 | 60.0° | 30.1° |
| C03 | O10 | C08 | C07 | 0.1° | 0.0° |
| C03 | O10 | C08 | O09 | 180.0° | 180.0° |
| O10 | C03 | C02 | H1 | 0.1° | 0.0° |
| C11 | C07 | C08 | O10 | 180.0° | 180.0° |
| C11 | C07 | C08 | O09 | 0.0° | 0.0° |
| C07 | C11 | H5 | H6 | 120.0° | 120.0° |
| C07 | C11 | H5 | H7 | 120.0° | 120.0° |
| C07 | C11 | H6 | H7 | 120.0° | 119.9° |
| C07 | C08 | O10 | O09 | 180.0° | 180.0° |
| C08 | C07 | C11 | H5 | 0.1° | 90.0° |
| C08 | C07 | C11 | H6 | 120.0° | 30.0° |
| C08 | C07 | C11 | H7 | 119.9° | 149.9° |
| H2 | C05 | C06 | H3 | 0.0° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 120.1° |
