KFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| O15 | C14 | doub | 1.21Å | 1.26Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | O08 | sing | 1.36Å | 1.41Å | |
| C09 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| O08 | C07 | sing | 1.36Å | 1.40Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | O16 | sing | 1.34Å | 1.22Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.45Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.43Å | 1.44Å | |
| C02 | N01 | trip | 1.14Å | 1.14Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 122.2° | 120.1° |
| C11 | C10 | C09 | 119.9° | 119.9° |
| C11 | C10 | H101 | 120.0° | 120.1° |
| C10 | C11 | H111 | 118.9° | 120.0° |
| C11 | C12 | C13 | 122.5° | 120.0° |
| C11 | C12 | C17 | 116.3° | 120.1° |
| C12 | C11 | H111 | 118.9° | 119.9° |
| C10 | C09 | O08 | 122.0° | 120.0° |
| C10 | C09 | C18 | 118.7° | 119.9° |
| C09 | C10 | H101 | 120.0° | 120.0° |
| O15 | C14 | C13 | 111.9° | 120.0° |
| O15 | C14 | O16 | 127.8° | 120.0° |
| C12 | C13 | C14 | 126.5° | 109.5° |
| C13 | C12 | C17 | 121.2° | 120.0° |
| C12 | C13 | H132 | 105.1° | 109.5° |
| C12 | C13 | H131 | 105.1° | 109.5° |
| C13 | C14 | O16 | 120.3° | 120.0° |
| C14 | C13 | H132 | 105.0° | 109.4° |
| C14 | C13 | H131 | 105.0° | 109.4° |
| C12 | C17 | C18 | 122.1° | 120.1° |
| C12 | C17 | H171 | 118.9° | 119.9° |
| O08 | C09 | C18 | 119.2° | 120.1° |
| C09 | O08 | C07 | 116.7° | 118.0° |
| C09 | C18 | C17 | 120.8° | 120.0° |
| C09 | C18 | H181 | 119.6° | 120.0° |
| O08 | C07 | C06 | 119.9° | 119.9° |
| O08 | C07 | C19 | 121.3° | 119.9° |
| C18 | C17 | H171 | 119.0° | 120.0° |
| C17 | C18 | H181 | 119.6° | 120.0° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| C06 | C07 | C19 | 118.8° | 120.2° |
| C07 | C06 | C04 | 122.2° | 120.1° |
| C07 | C06 | H061 | 118.9° | 120.0° |
| C07 | C19 | C20 | 119.5° | 120.1° |
| C07 | C19 | H191 | 120.3° | 120.0° |
| C06 | C04 | C05 | 121.1° | 120.1° |
| C06 | C04 | C03 | 119.1° | 119.9° |
| C04 | C06 | H061 | 118.9° | 119.9° |
| C19 | C20 | C03 | 120.6° | 119.9° |
| C19 | C20 | H201 | 119.7° | 120.0° |
| C20 | C19 | H191 | 120.2° | 119.9° |
| C05 | C04 | C03 | 119.8° | 120.1° |
| C04 | C05 | H053 | 109.5° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.5° |
| C04 | C05 | H052 | 109.5° | 109.5° |
| C04 | C03 | C20 | 119.8° | 119.9° |
| C04 | C03 | C02 | 119.8° | 120.1° |
| C20 | C03 | C02 | 120.4° | 120.1° |
| C03 | C20 | H201 | 119.8° | 120.1° |
| C03 | C02 | N01 | 179.7° | 179.9° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H053 | C05 | H051 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.4° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 178.6° | 180.0° |
| C10 | C11 | C12 | C17 | 1.2° | 0.1° |
| C11 | C10 | C09 | O08 | 179.3° | 179.7° |
| C11 | C10 | C09 | C18 | 0.6° | 0.3° |
| C12 | C11 | C10 | C09 | 0.9° | 0.0° |
| C11 | C12 | C13 | C17 | 177.3° | 179.9° |
| C11 | C12 | C13 | C14 | 52.9° | 90.0° |
| C11 | C12 | C17 | C18 | 1.2° | 0.2° |
| C12 | C11 | C10 | H101 | 179.1° | 179.6° |
| C11 | C12 | C13 | H132 | 175.1° | 150.1° |
| C11 | C12 | C13 | H131 | 69.4° | 30.0° |
| C11 | C12 | C17 | H171 | 178.8° | 179.7° |
| C10 | C09 | O08 | C18 | 178.8° | 180.0° |
| C10 | C09 | O08 | C07 | 105.2° | 6.1° |
| C10 | C09 | C18 | C17 | 0.5° | 0.5° |
| C09 | C10 | C11 | H111 | 179.1° | 179.9° |
| C10 | C09 | C18 | H181 | 179.5° | 180.0° |
| O15 | C14 | C13 | C12 | 90.7° | 0.0° |
| O15 | C14 | C13 | O16 | 178.7° | 180.0° |
| O15 | C14 | C13 | H132 | 147.1° | 120.0° |
| O15 | C14 | C13 | H131 | 31.6° | 120.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.0° |
| C12 | C13 | C14 | H132 | 122.3° | 120.0° |
| C12 | C13 | C14 | H131 | 122.3° | 120.0° |
| C13 | C12 | C17 | C18 | 178.6° | 179.7° |
| C12 | C13 | C14 | O16 | 90.6° | 180.0° |
| C12 | C13 | H132 | H131 | 112.4° | 120.0° |
| C13 | C12 | C17 | H171 | 1.4° | 0.2° |
| C13 | C12 | C11 | H111 | 1.4° | 0.1° |
| C14 | C13 | C12 | C17 | 124.4° | 90.0° |
| C14 | C13 | H132 | H131 | 112.3° | 120.0° |
| C13 | C14 | O16 | H1 | 178.5° | 180.0° |
| C12 | C17 | C18 | C09 | 0.9° | 0.5° |
| C12 | C17 | C18 | H171 | 180.0° | 179.5° |
| C17 | C12 | C13 | H132 | 2.2° | 30.0° |
| C17 | C12 | C13 | H131 | 113.3° | 150.1° |
| C17 | C12 | C11 | H111 | 178.8° | 180.0° |
| C12 | C17 | C18 | H181 | 179.1° | 180.0° |
| O08 | C09 | C18 | C17 | 179.4° | 179.4° |
| C09 | O08 | C07 | C06 | 168.5° | 67.5° |
| C09 | O08 | C07 | C19 | 12.0° | 112.3° |
| O08 | C09 | C10 | H101 | 0.7° | 0.0° |
| O08 | C09 | C18 | H181 | 0.6° | 0.1° |
| C18 | C09 | O08 | C07 | 76.1° | 173.9° |
| C09 | C18 | C17 | H181 | 180.0° | 179.5° |
| C18 | C09 | C10 | H101 | 179.4° | 179.9° |
| C09 | C18 | C17 | H171 | 179.1° | 180.0° |
| O08 | C07 | C06 | C19 | 179.6° | 179.9° |
| O08 | C07 | C06 | C04 | 179.4° | 180.0° |
| O08 | C07 | C19 | C20 | 179.6° | 179.7° |
| O08 | C07 | C06 | H061 | 0.6° | 0.2° |
| O08 | C07 | C19 | H191 | 0.4° | 0.2° |
| O16 | C14 | C13 | H132 | 31.6° | 60.0° |
| O16 | C14 | C13 | H131 | 147.1° | 60.0° |
| C07 | C06 | C04 | H061 | 180.0° | 179.9° |
| C06 | C07 | C19 | C20 | 0.1° | 0.5° |
| C07 | C06 | C04 | C05 | 179.3° | 179.9° |
| C07 | C06 | C04 | C03 | 0.5° | 0.1° |
| C06 | C07 | C19 | H191 | 179.9° | 179.9° |
| C19 | C07 | C06 | C04 | 0.2° | 0.2° |
| C07 | C19 | C20 | H191 | 180.0° | 179.5° |
| C07 | C19 | C20 | C03 | 0.0° | 0.5° |
| C07 | C19 | C20 | H201 | 180.0° | 179.8° |
| C19 | C07 | C06 | H061 | 179.8° | 179.7° |
| C06 | C04 | C05 | C03 | 178.8° | 180.0° |
| C06 | C04 | C03 | C20 | 0.5° | 0.0° |
| C06 | C04 | C03 | C02 | 179.5° | 180.0° |
| C06 | C04 | C05 | H053 | 89.4° | 90.0° |
| C06 | C04 | C05 | H051 | 150.6° | 30.0° |
| C06 | C04 | C05 | H052 | 30.6° | 150.0° |
| C19 | C20 | C03 | C04 | 0.3° | 0.3° |
| C19 | C20 | C03 | H201 | 180.0° | 179.7° |
| C19 | C20 | C03 | C02 | 179.7° | 179.7° |
| C05 | C04 | C03 | C20 | 179.4° | 180.0° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | H053 | H051 | 120.0° | 120.0° |
| C04 | C05 | H053 | H052 | 120.0° | 120.0° |
| C04 | C05 | H051 | H052 | 120.0° | 120.0° |
| C05 | C04 | C06 | H061 | 0.7° | 0.1° |
| C04 | C03 | C20 | C02 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 13.2° | 149.2° |
| C04 | C03 | C20 | H201 | 179.7° | 180.0° |
| C03 | C04 | C05 | H053 | 89.4° | 90.0° |
| C03 | C04 | C05 | H051 | 30.6° | 150.0° |
| C03 | C04 | C05 | H052 | 150.6° | 30.0° |
| C03 | C04 | C06 | H061 | 179.5° | 179.9° |
| C20 | C03 | C02 | N01 | 166.8° | 30.8° |
| C03 | C20 | C19 | H191 | 180.0° | 180.0° |
| C02 | C03 | C20 | H201 | 0.3° | 0.0° |
| H101 | C10 | C11 | H111 | 0.9° | 0.3° |
| H171 | C17 | C18 | H181 | 0.9° | 0.5° |
| H201 | C20 | C19 | H191 | 0.0° | 0.3° |
| H053 | C05 | H051 | H052 | 120.0° | 120.0° |
