XK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.28Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | |
| C05 | N06 | sing | 1.34Å | 1.34Å | |
| C04 | C17 | sing | 1.47Å | 1.37Å | |
| N06 | C07 | sing | 1.38Å | 1.34Å | |
| F12 | S09 | sing | 1.61Å | 1.61Å | |
| C17 | O18 | doub | 1.22Å | 1.18Å | |
| C17 | C16 | sing | 1.48Å | 1.37Å | |
| O10 | S09 | doub | 1.42Å | 1.47Å | |
| C07 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| S09 | C08 | sing | 1.76Å | 1.82Å | |
| S09 | O11 | doub | 1.42Å | 1.47Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| O03 | H6 | sing | 0.97Å | 0.95Å | |
| N06 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 120.7° | 120.0° |
| O01 | C02 | C04 | 121.4° | 120.0° |
| O03 | C02 | C04 | 117.9° | 120.0° |
| C02 | O03 | H6 | 109.5° | 117.0° |
| C02 | C04 | C05 | 120.5° | 120.6° |
| C02 | C04 | C17 | 121.5° | 120.5° |
| C04 | C05 | N06 | 121.8° | 122.2° |
| C05 | C04 | C17 | 118.1° | 118.9° |
| C04 | C05 | H4 | 119.1° | 118.9° |
| C05 | N06 | C07 | 119.9° | 122.8° |
| N06 | C05 | H4 | 119.1° | 118.9° |
| C05 | N06 | H3 | 120.1° | 118.6° |
| C04 | C17 | O18 | 120.3° | 121.4° |
| C04 | C17 | C16 | 120.5° | 117.1° |
| N06 | C07 | C16 | 120.9° | 120.3° |
| N06 | C07 | C08 | 119.1° | 120.5° |
| C07 | N06 | H3 | 120.0° | 118.6° |
| F12 | S09 | O10 | 110.4° | 106.4° |
| F12 | S09 | C08 | 110.2° | 107.2° |
| F12 | S09 | O11 | 112.2° | 106.4° |
| O18 | C17 | C16 | 119.2° | 121.4° |
| C17 | C16 | C07 | 118.8° | 118.7° |
| C17 | C16 | C15 | 121.6° | 121.1° |
| O10 | S09 | C08 | 112.1° | 106.4° |
| O10 | S09 | O11 | 101.4° | 123.2° |
| C16 | C07 | C08 | 120.0° | 119.2° |
| C07 | C16 | C15 | 119.7° | 120.2° |
| C07 | C08 | S09 | 119.0° | 120.0° |
| C07 | C08 | C13 | 120.4° | 120.0° |
| C08 | S09 | O11 | 110.3° | 106.5° |
| S09 | C08 | C13 | 120.6° | 120.0° |
| C16 | C15 | C14 | 120.5° | 119.6° |
| C16 | C15 | H5 | 119.7° | 120.3° |
| C08 | C13 | C14 | 119.7° | 120.7° |
| C08 | C13 | H2 | 120.1° | 119.6° |
| C15 | C14 | C13 | 119.7° | 120.3° |
| C15 | C14 | H1 | 120.1° | 119.8° |
| C14 | C15 | H5 | 119.7° | 120.2° |
| C13 | C14 | H1 | 120.2° | 119.8° |
| C14 | C13 | H2 | 120.2° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.0° | 180.0° |
| O01 | C02 | C04 | C05 | 15.3° | 0.1° |
| O01 | C02 | C04 | C17 | 164.1° | 180.0° |
| O01 | C02 | O03 | H6 | 0.0° | 0.0° |
| O03 | C02 | C04 | C05 | 165.7° | 180.0° |
| O03 | C02 | C04 | C17 | 14.9° | 0.0° |
| C02 | C04 | C05 | C17 | 179.5° | 180.0° |
| C02 | C04 | C05 | N06 | 179.7° | 180.0° |
| C02 | C04 | C17 | O18 | 1.1° | 0.0° |
| C02 | C04 | C17 | C16 | 179.7° | 180.0° |
| C02 | C04 | C05 | H4 | 0.3° | 0.1° |
| C04 | C02 | O03 | H6 | 179.1° | 180.0° |
| C04 | C05 | N06 | H4 | 180.0° | 179.9° |
| C04 | C05 | N06 | C07 | 0.2° | 0.1° |
| C05 | C04 | C17 | O18 | 179.5° | 180.0° |
| C05 | C04 | C17 | C16 | 0.2° | 0.0° |
| C04 | C05 | N06 | H3 | 179.9° | 179.9° |
| N06 | C05 | C04 | C17 | 0.2° | 0.0° |
| C05 | N06 | C07 | H3 | 180.0° | 180.0° |
| C05 | N06 | C07 | C16 | 0.1° | 0.1° |
| C05 | N06 | C07 | C08 | 180.0° | 179.9° |
| C04 | C17 | O18 | C16 | 179.2° | 180.0° |
| C04 | C17 | C16 | C07 | 0.2° | 0.0° |
| C04 | C17 | C16 | C15 | 179.8° | 179.7° |
| C17 | C04 | C05 | H4 | 179.8° | 180.0° |
| N06 | C07 | C16 | C17 | 0.2° | 0.1° |
| N06 | C07 | C16 | C08 | 179.9° | 180.0° |
| N06 | C07 | C08 | S09 | 0.1° | 0.2° |
| N06 | C07 | C16 | C15 | 179.9° | 179.8° |
| N06 | C07 | C08 | C13 | 179.9° | 179.8° |
| C07 | N06 | C05 | H4 | 179.8° | 180.0° |
| F12 | S09 | O10 | C08 | 123.2° | 114.1° |
| F12 | S09 | O10 | O11 | 119.1° | 122.9° |
| F12 | S09 | C08 | C07 | 66.8° | 82.4° |
| F12 | S09 | C08 | O11 | 124.4° | 113.5° |
| F12 | S09 | C08 | C13 | 113.1° | 97.7° |
| O18 | C17 | C16 | C07 | 179.4° | 180.0° |
| O18 | C17 | C16 | C15 | 0.6° | 0.2° |
| C17 | C16 | C07 | C15 | 180.0° | 179.7° |
| C17 | C16 | C07 | C08 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 179.8° | 179.8° |
| C17 | C16 | C15 | H5 | 0.2° | 0.3° |
| O10 | S09 | C08 | C07 | 56.5° | 164.1° |
| O10 | S09 | C08 | O11 | 112.2° | 133.0° |
| O10 | S09 | C08 | C13 | 123.5° | 15.8° |
| C16 | C07 | C08 | S09 | 180.0° | 179.7° |
| C16 | C07 | C08 | C13 | 0.0° | 0.2° |
| C07 | C16 | C15 | C14 | 0.2° | 0.1° |
| C07 | C16 | C15 | H5 | 179.8° | 180.0° |
| C16 | C07 | N06 | H3 | 179.9° | 179.9° |
| C07 | C08 | S09 | C13 | 180.0° | 179.9° |
| C07 | C08 | S09 | O11 | 168.7° | 31.1° |
| C08 | C07 | C16 | C15 | 0.1° | 0.3° |
| C07 | C08 | C13 | C14 | 0.0° | 0.0° |
| C07 | C08 | C13 | H2 | 180.0° | 180.0° |
| C08 | C07 | N06 | H3 | 0.0° | 0.0° |
| S09 | C08 | C13 | C14 | 180.0° | 180.0° |
| S09 | C08 | C13 | H2 | 0.0° | 0.1° |
| O11 | S09 | C08 | C13 | 11.3° | 148.8° |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.2° |
| C16 | C15 | C14 | H1 | 179.8° | 180.0° |
| C08 | C13 | C14 | C15 | 0.1° | 0.3° |
| C08 | C13 | C14 | H2 | 180.0° | 179.9° |
| C08 | C13 | C14 | H1 | 179.9° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | H2 | 179.9° | 179.8° |
| C13 | C14 | C15 | H5 | 179.8° | 179.7° |
| H1 | C14 | C13 | H2 | 0.1° | 0.0° |
| H1 | C14 | C15 | H5 | 0.2° | 0.1° |
| H4 | C05 | N06 | H3 | 0.2° | 0.0° |
