K3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.42Å | 1.53Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.32Å | |
| C11 | O10 | sing | 1.43Å | 1.40Å | |
| C05 | C06 | sing | 1.47Å | 1.52Å | |
| C06 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.40Å | |
| C09 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C04 | 119.7° | 120.0° |
| O03 | C02 | O01 | 120.4° | 120.0° |
| C08 | C07 | C06 | 120.0° | 119.9° |
| C07 | C08 | C09 | 120.0° | 120.1° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C07 | C06 | C05 | 119.8° | 120.1° |
| C07 | C06 | C13 | 120.2° | 119.7° |
| C06 | C07 | H071 | 120.0° | 120.1° |
| C04 | C02 | O01 | 119.9° | 120.0° |
| C02 | C04 | C05 | 119.3° | 120.0° |
| C02 | C04 | H041 | 120.4° | 120.0° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C08 | C09 | O10 | 120.3° | 119.8° |
| C08 | C09 | C12 | 120.0° | 120.2° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C05 | C04 | H041 | 120.4° | 120.0° |
| C04 | C05 | H051 | 119.8° | 120.0° |
| C11 | O10 | C09 | 116.0° | 117.0° |
| O10 | C11 | H111 | 109.5° | 109.5° |
| O10 | C11 | H113 | 109.5° | 109.4° |
| O10 | C11 | H112 | 109.5° | 109.5° |
| C05 | C06 | C13 | 120.0° | 120.1° |
| C06 | C05 | H051 | 119.8° | 120.0° |
| C06 | C13 | C12 | 119.8° | 119.9° |
| C06 | C13 | H131 | 120.1° | 120.0° |
| O10 | C09 | C12 | 119.7° | 119.9° |
| C09 | C12 | C13 | 120.1° | 120.1° |
| C09 | C12 | H121 | 120.0° | 119.9° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.1° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C04 | O01 | 179.6° | 179.7° |
| O03 | C02 | C04 | C05 | 139.5° | 0.3° |
| O03 | C02 | C04 | H041 | 40.4° | 179.7° |
| O03 | C02 | O01 | H1 | 0.0° | 0.3° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 179.7° | 180.0° |
| C08 | C07 | C06 | C13 | 0.4° | 0.3° |
| C07 | C08 | C09 | O10 | 179.9° | 180.0° |
| C07 | C08 | C09 | C12 | 0.2° | 0.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.0° |
| C07 | C06 | C05 | C04 | 48.8° | 0.2° |
| C07 | C06 | C05 | C13 | 179.3° | 179.8° |
| C07 | C06 | C13 | C12 | 0.4° | 0.6° |
| C07 | C06 | C05 | H051 | 131.2° | 179.7° |
| C06 | C07 | C08 | H081 | 179.6° | 180.0° |
| C07 | C06 | C13 | H131 | 179.6° | 179.7° |
| C02 | C04 | C05 | H041 | 180.0° | 180.0° |
| C02 | C04 | C05 | C06 | 179.6° | 180.0° |
| C02 | C04 | C05 | H051 | 0.4° | 0.0° |
| C04 | C02 | O01 | H1 | 179.7° | 180.0° |
| O01 | C02 | C04 | C05 | 40.1° | 180.0° |
| O01 | C02 | C04 | H041 | 139.9° | 0.0° |
| C08 | C09 | O10 | C11 | 37.6° | 180.0° |
| C08 | C09 | O10 | C12 | 179.8° | 180.0° |
| C08 | C09 | C12 | C13 | 0.2° | 0.3° |
| C09 | C08 | C07 | H071 | 179.6° | 179.9° |
| C08 | C09 | C12 | H121 | 179.8° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C13 | 131.9° | 180.0° |
| C11 | O10 | C09 | C12 | 142.2° | 0.1° |
| O10 | C11 | H111 | H113 | 120.0° | 119.9° |
| O10 | C11 | H111 | H112 | 120.0° | 120.0° |
| O10 | C11 | H113 | H112 | 120.0° | 120.0° |
| C05 | C06 | C13 | C12 | 179.7° | 179.7° |
| C06 | C05 | C04 | H041 | 0.4° | 0.0° |
| C05 | C06 | C07 | H071 | 0.2° | 0.0° |
| C05 | C06 | C13 | H131 | 0.3° | 0.0° |
| C06 | C13 | C12 | C09 | 0.3° | 0.6° |
| C06 | C13 | C12 | H131 | 180.0° | 179.7° |
| C13 | C06 | C05 | H051 | 48.1° | 0.0° |
| C13 | C06 | C07 | H071 | 179.5° | 179.8° |
| C06 | C13 | C12 | H121 | 179.7° | 179.7° |
| O10 | C09 | C12 | C13 | 179.9° | 179.8° |
| O10 | C09 | C08 | H081 | 0.1° | 0.0° |
| C09 | O10 | C11 | H111 | 180.0° | 179.9° |
| C09 | O10 | C11 | H113 | 60.0° | 60.0° |
| C09 | O10 | C11 | H112 | 60.0° | 60.0° |
| O10 | C09 | C12 | H121 | 0.0° | 0.1° |
| C09 | C12 | C13 | H121 | 180.0° | 179.7° |
| C12 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C12 | C13 | H131 | 179.7° | 179.7° |
| H041 | C04 | C05 | H051 | 179.6° | 180.0° |
| H071 | C07 | C08 | H081 | 0.4° | 0.0° |
| H111 | C11 | H113 | H112 | 120.0° | 120.1° |
| H121 | C12 | C13 | H131 | 0.3° | 0.0° |
