KOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.52Å | 1.33Å | |
| C14 | C04 | sing | 1.52Å | 1.35Å | |
| S05 | C04 | sing | 1.71Å | 1.76Å | |
| S05 | C06 | sing | 1.81Å | 1.80Å | |
| C15 | N16 | doub | 1.30Å | 1.32Å | |
| CL13 | C12 | sing | 1.74Å | 1.77Å | |
| C12 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | N03 | doub | 1.32Å | 1.33Å | |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.50Å | |
| N16 | C02 | sing | 1.34Å | 1.33Å | |
| N03 | C02 | sing | 1.34Å | 1.32Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 118.0° | 120.0° |
| C11 | C10 | C09 | 122.5° | 120.0° |
| C11 | C10 | H1 | 118.7° | 120.0° |
| C10 | C11 | H7 | 121.0° | 120.0° |
| C11 | C12 | CL13 | 118.9° | 120.0° |
| C11 | C12 | C07 | 119.7° | 120.0° |
| C12 | C11 | H7 | 121.0° | 120.0° |
| C10 | C09 | C08 | 119.1° | 120.0° |
| C09 | C10 | H1 | 118.8° | 120.0° |
| C10 | C09 | H6 | 120.5° | 119.9° |
| C15 | C14 | C04 | 117.5° | 116.2° |
| C14 | C15 | N16 | 116.6° | 117.6° |
| C14 | C15 | H2 | 121.7° | 121.2° |
| C15 | C14 | H8 | 107.4° | 108.2° |
| C15 | C14 | H9 | 107.4° | 108.1° |
| C14 | C04 | S05 | 115.4° | 121.4° |
| C14 | C04 | N03 | 125.5° | 117.2° |
| C04 | C14 | H8 | 107.4° | 108.1° |
| C04 | C14 | H9 | 107.4° | 108.1° |
| C04 | S05 | C06 | 102.8° | 100.0° |
| S05 | C04 | N03 | 119.1° | 121.4° |
| S05 | C06 | C07 | 104.1° | 109.5° |
| S05 | C06 | H3 | 110.8° | 109.5° |
| S05 | C06 | H4 | 110.8° | 109.5° |
| C15 | N16 | C02 | 125.5° | 122.3° |
| N16 | C15 | H2 | 121.7° | 121.2° |
| CL13 | C12 | C07 | 121.4° | 120.0° |
| C12 | C07 | C08 | 122.7° | 120.0° |
| C12 | C07 | C06 | 119.2° | 120.0° |
| C09 | C08 | C07 | 118.0° | 120.0° |
| C09 | C08 | H5 | 121.0° | 120.0° |
| C08 | C09 | H6 | 120.5° | 120.0° |
| C04 | N03 | C02 | 116.0° | 121.8° |
| C08 | C07 | C06 | 118.1° | 120.0° |
| C07 | C08 | H5 | 121.0° | 120.0° |
| C07 | C06 | H3 | 110.8° | 109.5° |
| C07 | C06 | H4 | 110.8° | 109.5° |
| N16 | C02 | N03 | 118.9° | 124.9° |
| N16 | C02 | O01 | 119.4° | 117.6° |
| N03 | C02 | O01 | 121.7° | 117.6° |
| H3 | C06 | H4 | 109.4° | 109.4° |
| H8 | C14 | H9 | 109.5° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | CL13 | 179.8° | 180.0° |
| C10 | C11 | C12 | C07 | 0.4° | 0.1° |
| C11 | C10 | C09 | C08 | 0.4° | 0.3° |
| C11 | C10 | C09 | H6 | 179.6° | 179.8° |
| C12 | C11 | C10 | C09 | 0.1° | 0.1° |
| C11 | C12 | CL13 | C07 | 179.4° | 180.0° |
| C11 | C12 | C07 | C08 | 0.5° | 0.3° |
| C11 | C12 | C07 | C06 | 178.5° | 179.8° |
| C12 | C11 | C10 | H1 | 179.9° | 179.8° |
| C10 | C09 | C08 | H6 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.3° | 0.6° |
| C10 | C09 | C08 | H5 | 179.7° | 179.5° |
| C09 | C10 | C11 | H7 | 179.9° | 179.9° |
| C15 | C14 | C04 | H8 | 121.1° | 121.8° |
| C15 | C14 | C04 | H9 | 121.1° | 121.7° |
| C15 | C14 | C04 | S05 | 179.1° | 179.7° |
| C14 | C15 | N16 | H2 | 180.0° | 179.7° |
| C15 | C14 | C04 | N03 | 0.0° | 0.5° |
| C14 | C15 | N16 | C02 | 0.5° | 0.3° |
| C15 | C14 | H8 | H9 | 116.3° | 116.7° |
| C14 | C04 | S05 | N03 | 179.1° | 179.1° |
| C14 | C04 | S05 | C06 | 153.7° | 179.1° |
| C04 | C14 | C15 | N16 | 0.5° | 0.0° |
| C14 | C04 | N03 | C02 | 0.5° | 0.8° |
| C04 | C14 | C15 | H2 | 179.4° | 179.7° |
| C04 | C14 | H8 | H9 | 116.4° | 116.7° |
| C04 | S05 | C06 | C07 | 131.2° | 180.0° |
| S05 | C04 | N03 | C02 | 179.6° | 180.0° |
| C04 | S05 | C06 | H3 | 109.7° | 59.9° |
| C04 | S05 | C06 | H4 | 12.0° | 60.0° |
| S05 | C04 | C14 | H8 | 57.9° | 57.9° |
| S05 | C04 | C14 | H9 | 59.8° | 58.6° |
| S05 | C06 | C07 | C12 | 68.7° | 90.5° |
| C06 | S05 | C04 | N03 | 27.1° | 0.0° |
| S05 | C06 | C07 | C08 | 109.3° | 90.0° |
| S05 | C06 | C07 | H3 | 119.2° | 120.0° |
| S05 | C06 | C07 | H4 | 119.2° | 120.0° |
| S05 | C06 | H3 | H4 | 122.5° | 120.0° |
| C15 | N16 | C02 | N03 | 0.0° | 0.1° |
| C15 | N16 | C02 | O01 | 178.5° | 180.0° |
| N16 | C15 | C14 | H8 | 121.7° | 121.7° |
| N16 | C15 | C14 | H9 | 120.6° | 121.7° |
| CL13 | C12 | C07 | C08 | 179.9° | 179.7° |
| CL13 | C12 | C07 | C06 | 2.2° | 0.3° |
| CL13 | C12 | C11 | H7 | 0.2° | 0.0° |
| C12 | C07 | C08 | C09 | 0.2° | 0.6° |
| C12 | C07 | C08 | C06 | 178.0° | 179.5° |
| C12 | C07 | C06 | H3 | 172.1° | 149.4° |
| C12 | C07 | C06 | H4 | 50.4° | 29.5° |
| C12 | C07 | C08 | H5 | 179.8° | 179.5° |
| C07 | C12 | C11 | H7 | 179.6° | 180.0° |
| C09 | C08 | C07 | H5 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 178.1° | 180.0° |
| C08 | C09 | C10 | H1 | 179.6° | 180.0° |
| C04 | N03 | C02 | N16 | 0.5° | 0.5° |
| C04 | N03 | C02 | O01 | 177.9° | 179.4° |
| N03 | C04 | C14 | H8 | 121.2° | 121.2° |
| N03 | C04 | C14 | H9 | 121.1° | 122.2° |
| C08 | C07 | C06 | H3 | 9.9° | 30.0° |
| C08 | C07 | C06 | H4 | 131.5° | 150.0° |
| C07 | C08 | C09 | H6 | 179.7° | 179.5° |
| C07 | C06 | H3 | H4 | 122.5° | 120.0° |
| C06 | C07 | C08 | H5 | 1.9° | 0.1° |
| N16 | C02 | N03 | O01 | 178.5° | 179.9° |
| C02 | N16 | C15 | H2 | 179.4° | 180.0° |
| H1 | C10 | C09 | H6 | 0.4° | 0.1° |
| H1 | C10 | C11 | H7 | 0.1° | 0.3° |
| H2 | C15 | C14 | H8 | 58.3° | 58.5° |
| H2 | C15 | C14 | H9 | 59.4° | 58.0° |
| H5 | C08 | C09 | H6 | 0.3° | 0.4° |
