KKV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F21 | C20 | sing | 1.35Å | 1.36Å | |
C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
O12 | C11 | doub | 1.21Å | 1.24Å | |
O13 | C11 | sing | 1.35Å | 1.24Å | |
C11 | C10 | sing | 1.47Å | 1.58Å | |
C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
C10 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
C10 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.37Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
C23 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.47Å | 1.48Å | |
C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
C07 | C06 | sing | 1.48Å | 1.48Å | |
C16 | C06 | doub | 1.39Å | 1.39Å | |
C16 | N24 | sing | 1.37Å | 1.41Å | |
C06 | C05 | sing | 1.41Å | 1.44Å | |
N24 | C02 | sing | 1.35Å | 1.40Å | |
C05 | C03 | doub | 1.36Å | 1.35Å | |
C02 | C03 | sing | 1.41Å | 1.45Å | |
C02 | O01 | doub | 1.22Å | 1.24Å | |
C03 | O04 | sing | 1.36Å | 1.35Å | |
O04 | H041 | sing | 0.97Å | 0.95Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
O13 | H1 | sing | 0.97Å | 0.95Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
N24 | H241 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F21 | C20 | C19 | 118.1° | 119.9° |
F21 | C20 | C22 | 117.7° | 119.8° |
C19 | C20 | C22 | 124.3° | 120.3° |
C20 | C19 | C18 | 117.1° | 120.1° |
C20 | C19 | H191 | 121.4° | 119.9° |
C20 | C22 | C23 | 116.9° | 120.1° |
C20 | C22 | H221 | 121.6° | 120.0° |
C19 | C18 | C17 | 120.8° | 119.9° |
C19 | C18 | H181 | 119.6° | 120.1° |
C18 | C19 | H191 | 121.5° | 119.9° |
O12 | C11 | O13 | 126.0° | 120.0° |
O12 | C11 | C10 | 117.1° | 120.0° |
O13 | C11 | C10 | 116.8° | 120.0° |
C11 | O13 | H1 | 109.5° | 117.0° |
C11 | C10 | C09 | 122.5° | 120.0° |
C11 | C10 | C14 | 121.2° | 120.0° |
C22 | C23 | C17 | 121.9° | 119.9° |
C23 | C22 | H221 | 121.6° | 120.0° |
C22 | C23 | H231 | 119.1° | 120.0° |
C18 | C17 | C23 | 119.0° | 119.7° |
C18 | C17 | C16 | 122.2° | 120.1° |
C17 | C18 | H181 | 119.6° | 120.1° |
C09 | C10 | C14 | 116.3° | 120.0° |
C10 | C09 | C08 | 122.2° | 120.0° |
C10 | C09 | H091 | 118.9° | 120.0° |
C10 | C14 | C15 | 122.1° | 120.0° |
C10 | C14 | H141 | 119.0° | 120.0° |
C09 | C08 | C07 | 120.9° | 120.0° |
C09 | C08 | H081 | 119.5° | 120.0° |
C08 | C09 | H091 | 118.9° | 120.1° |
C14 | C15 | C07 | 121.2° | 120.1° |
C15 | C14 | H141 | 118.9° | 120.0° |
C14 | C15 | H151 | 119.4° | 120.0° |
C23 | C17 | C16 | 118.8° | 120.2° |
C17 | C23 | H231 | 119.1° | 120.0° |
C17 | C16 | C06 | 126.4° | 119.9° |
C17 | C16 | N24 | 116.1° | 120.0° |
C08 | C07 | C15 | 117.3° | 120.0° |
C08 | C07 | C06 | 123.1° | 120.0° |
C07 | C08 | H081 | 119.6° | 119.9° |
C15 | C07 | C06 | 119.4° | 120.0° |
C07 | C15 | H151 | 119.4° | 120.0° |
C07 | C06 | C16 | 122.8° | 120.3° |
C07 | C06 | C05 | 118.3° | 120.2° |
C06 | C16 | N24 | 117.5° | 120.1° |
C16 | C06 | C05 | 118.9° | 119.5° |
C16 | N24 | C02 | 125.1° | 120.8° |
C16 | N24 | H241 | 117.5° | 119.6° |
C06 | C05 | C03 | 122.6° | 119.3° |
C06 | C05 | H051 | 118.7° | 120.4° |
N24 | C02 | C03 | 115.5° | 120.5° |
N24 | C02 | O01 | 118.4° | 119.7° |
C02 | N24 | H241 | 117.5° | 119.6° |
C05 | C03 | C02 | 120.4° | 119.8° |
C05 | C03 | O04 | 125.0° | 120.1° |
C03 | C05 | H051 | 118.7° | 120.4° |
C03 | C02 | O01 | 126.1° | 119.7° |
C02 | C03 | O04 | 114.5° | 120.1° |
C03 | O04 | H041 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F21 | C20 | C19 | C22 | 179.8° | 179.9° |
F21 | C20 | C19 | C18 | 179.6° | 180.0° |
F21 | C20 | C22 | C23 | 179.7° | 179.7° |
F21 | C20 | C19 | H191 | 0.4° | 0.1° |
F21 | C20 | C22 | H221 | 0.3° | 0.1° |
C20 | C19 | C18 | H191 | 180.0° | 179.9° |
C19 | C20 | C22 | C23 | 0.2° | 0.2° |
C20 | C19 | C18 | C17 | 0.9° | 0.0° |
C20 | C19 | C18 | H181 | 179.1° | 179.9° |
C19 | C20 | C22 | H221 | 179.8° | 180.0° |
C22 | C20 | C19 | C18 | 0.3° | 0.1° |
C20 | C22 | C23 | H221 | 180.0° | 179.8° |
C20 | C22 | C23 | C17 | 0.7° | 0.6° |
C22 | C20 | C19 | H191 | 179.7° | 180.0° |
C20 | C22 | C23 | H231 | 179.3° | 180.0° |
C19 | C18 | C17 | H181 | 180.0° | 180.0° |
C19 | C18 | C17 | C23 | 1.4° | 0.3° |
C19 | C18 | C17 | C16 | 179.7° | 180.0° |
O12 | C11 | O13 | C10 | 178.5° | 179.9° |
O12 | C11 | C10 | C09 | 160.4° | 0.1° |
O12 | C11 | C10 | C14 | 20.4° | 179.9° |
O12 | C11 | O13 | H1 | 0.0° | 0.1° |
O13 | C11 | C10 | C09 | 21.0° | 180.0° |
O13 | C11 | C10 | C14 | 158.2° | 0.1° |
C11 | C10 | C09 | C14 | 179.3° | 180.0° |
C11 | C10 | C09 | C08 | 179.6° | 179.9° |
C11 | C10 | C14 | C15 | 179.5° | 179.7° |
C11 | C10 | C09 | H091 | 0.5° | 0.1° |
C10 | C11 | O13 | H1 | 178.5° | 180.0° |
C11 | C10 | C14 | H141 | 0.5° | 0.0° |
C22 | C23 | C17 | C18 | 1.3° | 0.6° |
C22 | C23 | C17 | H231 | 180.0° | 179.4° |
C22 | C23 | C17 | C16 | 179.6° | 179.7° |
C18 | C17 | C23 | C16 | 178.3° | 179.7° |
C18 | C17 | C16 | C06 | 52.0° | 131.1° |
C18 | C17 | C16 | N24 | 128.8° | 48.6° |
C17 | C18 | C19 | H191 | 179.1° | 180.0° |
C18 | C17 | C23 | H231 | 178.7° | 180.0° |
C10 | C09 | C08 | H091 | 180.0° | 180.0° |
C09 | C10 | C14 | C15 | 0.2° | 0.3° |
C10 | C09 | C08 | C07 | 0.7° | 0.0° |
C10 | C09 | C08 | H081 | 179.3° | 180.0° |
C09 | C10 | C14 | H141 | 179.8° | 180.0° |
C14 | C10 | C09 | C08 | 0.3° | 0.0° |
C10 | C14 | C15 | H141 | 180.0° | 179.7° |
C10 | C14 | C15 | C07 | 0.9° | 0.5° |
C14 | C10 | C09 | H091 | 179.7° | 179.9° |
C10 | C14 | C15 | H151 | 179.1° | 179.9° |
C09 | C08 | C07 | H081 | 180.0° | 180.0° |
C09 | C08 | C07 | C15 | 1.7° | 0.2° |
C09 | C08 | C07 | C06 | 177.5° | 180.0° |
C14 | C15 | C07 | C08 | 1.8° | 0.5° |
C14 | C15 | C07 | H151 | 180.0° | 179.6° |
C14 | C15 | C07 | C06 | 177.7° | 179.7° |
C23 | C17 | C16 | C06 | 129.7° | 49.2° |
C23 | C17 | C16 | N24 | 49.5° | 131.1° |
C23 | C17 | C18 | H181 | 178.6° | 179.8° |
C17 | C23 | C22 | H221 | 179.3° | 179.7° |
C17 | C16 | C06 | C07 | 0.1° | 0.0° |
C17 | C16 | C06 | N24 | 179.2° | 179.7° |
C17 | C16 | C06 | C05 | 179.5° | 180.0° |
C17 | C16 | N24 | C02 | 179.9° | 179.8° |
C16 | C17 | C18 | H181 | 0.3° | 0.1° |
C16 | C17 | C23 | H231 | 0.4° | 0.3° |
C17 | C16 | N24 | H241 | 0.1° | 0.3° |
C08 | C07 | C15 | C06 | 175.9° | 179.8° |
C08 | C07 | C06 | C16 | 66.1° | 113.3° |
C08 | C07 | C06 | C05 | 113.2° | 66.7° |
C07 | C08 | C09 | H091 | 179.3° | 180.0° |
C08 | C07 | C15 | H151 | 178.2° | 180.0° |
C15 | C07 | C06 | C16 | 118.2° | 66.9° |
C15 | C07 | C06 | C05 | 62.5° | 113.1° |
C15 | C07 | C08 | H081 | 178.3° | 179.8° |
C07 | C15 | C14 | H141 | 179.1° | 179.8° |
C07 | C06 | C16 | C05 | 179.4° | 179.9° |
C07 | C06 | C16 | N24 | 179.1° | 179.7° |
C07 | C06 | C05 | C03 | 179.1° | 180.0° |
C07 | C06 | C05 | H051 | 0.9° | 0.1° |
C06 | C07 | C08 | H081 | 2.5° | 0.0° |
C06 | C07 | C15 | H151 | 2.3° | 0.2° |
C06 | C16 | N24 | C02 | 0.6° | 0.5° |
C16 | C06 | C05 | C03 | 0.3° | 0.0° |
C16 | C06 | C05 | H051 | 179.7° | 179.9° |
C06 | C16 | N24 | H241 | 179.4° | 180.0° |
N24 | C16 | C06 | C05 | 0.3° | 0.3° |
C16 | N24 | C02 | H241 | 180.0° | 179.5° |
C16 | N24 | C02 | C03 | 0.8° | 0.5° |
C16 | N24 | C02 | O01 | 179.7° | 179.7° |
C06 | C05 | C03 | H051 | 180.0° | 179.9° |
C06 | C05 | C03 | C02 | 0.5° | 0.0° |
C06 | C05 | C03 | O04 | 179.8° | 180.0° |
N24 | C02 | C03 | C05 | 0.7° | 0.2° |
N24 | C02 | C03 | O01 | 179.4° | 179.8° |
N24 | C02 | C03 | O04 | 179.9° | 179.7° |
C05 | C03 | C02 | O04 | 179.4° | 179.9° |
C05 | C03 | C02 | O01 | 179.8° | 180.0° |
C05 | C03 | O04 | H041 | 179.5° | 180.0° |
C02 | C03 | O04 | H041 | 0.2° | 0.1° |
C02 | C03 | C05 | H051 | 179.5° | 180.0° |
C03 | C02 | N24 | H241 | 179.2° | 180.0° |
O01 | C02 | C03 | O04 | 0.5° | 0.1° |
O01 | C02 | N24 | H241 | 0.3° | 0.3° |
O04 | C03 | C05 | H051 | 0.2° | 0.1° |
H081 | C08 | C09 | H091 | 0.7° | 0.0° |
H141 | C14 | C15 | H151 | 0.9° | 0.3° |
H181 | C18 | C19 | H191 | 0.9° | 0.0° |
H221 | C22 | C23 | H231 | 0.7° | 0.3° |