KMY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| C02 | C05 | sing | 1.47Å | 1.49Å | |
| N03 | O04 | sing | 1.42Å | 1.30Å | |
| C05 | S06 | sing | 1.75Å | 1.73Å | Aromatic |
| C05 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| S06 | C07 | sing | 1.76Å | 1.74Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.37Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.74Å | |
| N03 | H03 | sing | 0.97Å | 1.00Å | |
| O04 | H04 | sing | 0.97Å | 0.95Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 121.9° | 119.9° |
| O01 | C02 | C05 | 120.1° | 120.0° |
| N03 | C02 | C05 | 118.0° | 120.1° |
| C02 | N03 | O04 | 122.0° | 120.0° |
| C02 | N03 | H03 | 119.0° | 119.9° |
| C02 | C05 | S06 | 124.9° | 124.6° |
| C02 | C05 | C13 | 128.5° | 124.7° |
| O04 | N03 | H03 | 119.0° | 120.0° |
| N03 | O04 | H04 | 109.5° | 114.0° |
| S06 | C05 | C13 | 106.4° | 110.7° |
| C05 | S06 | C07 | 97.0° | 91.6° |
| C05 | C13 | C12 | 115.3° | 115.5° |
| C05 | C13 | CL | 122.9° | 122.2° |
| S06 | C07 | C08 | 133.1° | 130.5° |
| S06 | C07 | C12 | 106.4° | 109.6° |
| C08 | C07 | C12 | 120.5° | 119.9° |
| C07 | C08 | C09 | 119.5° | 120.2° |
| C07 | C08 | H08 | 120.3° | 119.9° |
| C07 | C12 | C11 | 119.8° | 118.6° |
| C07 | C12 | C13 | 114.8° | 112.5° |
| C08 | C09 | C10 | 120.0° | 120.2° |
| C09 | C08 | H08 | 120.2° | 119.9° |
| C08 | C09 | H09 | 120.0° | 119.9° |
| C09 | C10 | C11 | 120.4° | 120.7° |
| C10 | C09 | H09 | 120.0° | 119.9° |
| C09 | C10 | H10 | 119.8° | 119.6° |
| C10 | C11 | C12 | 119.8° | 120.5° |
| C11 | C10 | H10 | 119.8° | 119.7° |
| C10 | C11 | H11 | 120.1° | 119.8° |
| C11 | C12 | C13 | 125.4° | 128.9° |
| C12 | C11 | H11 | 120.1° | 119.7° |
| C12 | C13 | CL | 121.7° | 122.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C05 | 179.7° | 179.7° |
| O01 | C02 | N03 | O04 | 0.1° | 0.0° |
| O01 | C02 | C05 | S06 | 136.1° | 180.0° |
| O01 | C02 | C05 | C13 | 48.7° | 0.3° |
| O01 | C02 | N03 | H03 | 180.0° | 180.0° |
| C02 | N03 | O04 | H03 | 180.0° | 180.0° |
| N03 | C02 | C05 | S06 | 43.5° | 0.3° |
| N03 | C02 | C05 | C13 | 131.6° | 179.4° |
| C02 | N03 | O04 | H04 | 0.0° | 179.9° |
| C05 | C02 | N03 | O04 | 179.7° | 179.7° |
| C02 | C05 | S06 | C13 | 176.1° | 179.7° |
| C02 | C05 | S06 | C07 | 177.6° | 180.0° |
| C02 | C05 | C13 | C12 | 177.7° | 179.8° |
| C02 | C05 | C13 | CL | 5.4° | 0.0° |
| C05 | C02 | N03 | H03 | 0.3° | 0.3° |
| C05 | S06 | C07 | C08 | 179.3° | 180.0° |
| C05 | S06 | C07 | C12 | 0.9° | 0.0° |
| S06 | C05 | C13 | C12 | 1.8° | 0.5° |
| S06 | C05 | C13 | CL | 178.7° | 179.8° |
| C13 | C05 | S06 | C07 | 1.6° | 0.3° |
| C05 | C13 | C12 | C07 | 1.3° | 0.5° |
| C05 | C13 | C12 | C11 | 179.0° | 179.8° |
| C05 | C13 | C12 | CL | 176.9° | 179.7° |
| S06 | C07 | C08 | C12 | 179.8° | 180.0° |
| S06 | C07 | C08 | C09 | 179.3° | 180.0° |
| S06 | C07 | C12 | C11 | 179.8° | 180.0° |
| S06 | C07 | C12 | C13 | 0.0° | 0.3° |
| S06 | C07 | C08 | H08 | 0.7° | 0.1° |
| C07 | C08 | C09 | H08 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.4° | 0.0° |
| C08 | C07 | C12 | C11 | 0.1° | 0.1° |
| C08 | C07 | C12 | C13 | 179.8° | 179.7° |
| C07 | C08 | C09 | H09 | 179.6° | 179.9° |
| C12 | C07 | C08 | C09 | 0.6° | 0.0° |
| C07 | C12 | C11 | C10 | 0.6° | 0.1° |
| C07 | C12 | C11 | C13 | 179.7° | 179.7° |
| C07 | C12 | C13 | CL | 178.2° | 179.7° |
| C12 | C07 | C08 | H08 | 179.5° | 180.0° |
| C07 | C12 | C11 | H11 | 179.4° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.1° |
| C08 | C09 | C10 | H10 | 179.9° | 179.9° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | C09 | C08 | H08 | 179.6° | 180.0° |
| C09 | C10 | C11 | H11 | 179.3° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.2° | 179.7° |
| C11 | C10 | C09 | H09 | 179.8° | 179.9° |
| C11 | C12 | C13 | CL | 2.1° | 0.0° |
| C12 | C11 | C10 | H10 | 179.4° | 179.9° |
| C13 | C12 | C11 | H11 | 0.8° | 0.3° |
| H03 | N03 | O04 | H04 | 180.0° | 0.0° |
| H08 | C08 | C09 | H09 | 0.4° | 0.0° |
| H09 | C09 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.6° | 0.1° |
