8YD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F15 | C14 | sing | 1.35Å | 1.36Å | |
N17 | C18 | doub | 1.31Å | 1.35Å | Aromatic |
N17 | C16 | sing | 1.34Å | 1.38Å | Aromatic |
C18 | N19 | sing | 1.32Å | 1.35Å | Aromatic |
C14 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
C14 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
C16 | C31 | sing | 1.42Å | 1.36Å | Aromatic |
N19 | C20 | doub | 1.33Å | 1.31Å | Aromatic |
N08 | N07 | sing | 1.40Å | 1.34Å | Aromatic |
N08 | C09 | sing | 1.37Å | 1.36Å | Aromatic |
C10 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
N07 | C06 | doub | 1.30Å | 1.33Å | Aromatic |
C09 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.41Å | 1.43Å | Aromatic |
C05 | C04 | doub | 1.41Å | 1.43Å | Aromatic |
C12 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.51Å | 1.52Å | |
C04 | C03 | sing | 1.48Å | 1.55Å | |
C03 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
C20 | C31 | sing | 1.42Å | 1.41Å | Aromatic |
C20 | N21 | sing | 1.38Å | 1.43Å | |
C31 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
C30 | N21 | sing | 1.47Å | 1.47Å | |
C30 | C29 | sing | 1.53Å | 1.50Å | |
C02 | C32 | sing | 1.36Å | 1.39Å | Aromatic |
C02 | CL | sing | 1.74Å | 1.76Å | |
N21 | C22 | sing | 1.47Å | 1.50Å | |
C29 | N24 | sing | 1.47Å | 1.44Å | |
C22 | C23 | sing | 1.53Å | 1.50Å | |
C23 | N24 | sing | 1.47Å | 1.41Å | |
N24 | C25 | sing | 1.35Å | 1.45Å | |
C25 | C26 | sing | 1.51Å | 1.54Å | |
C25 | O28 | doub | 1.21Å | 1.21Å | |
C27 | C26 | sing | 1.53Å | 1.52Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H133 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
N08 | H081 | sing | 0.97Å | 1.00Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H273 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
C30 | H301 | sing | 1.09Å | 1.10Å | |
C30 | H302 | sing | 1.09Å | 1.10Å | |
C32 | H321 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F15 | C14 | C16 | 117.7° | 120.3° |
F15 | C14 | C03 | 121.0° | 120.4° |
C18 | N17 | C16 | 122.0° | 120.5° |
N17 | C18 | N19 | 118.8° | 122.9° |
N17 | C18 | H181 | 120.6° | 118.5° |
N17 | C16 | C14 | 120.3° | 121.8° |
N17 | C16 | C31 | 119.2° | 118.7° |
C18 | N19 | C20 | 120.3° | 121.5° |
N19 | C18 | H181 | 120.6° | 118.6° |
C16 | C14 | C03 | 121.3° | 119.4° |
C14 | C16 | C31 | 120.5° | 119.4° |
C14 | C03 | C04 | 118.5° | 119.7° |
C14 | C03 | C02 | 118.1° | 120.6° |
C16 | C31 | C20 | 116.5° | 118.1° |
C16 | C31 | C32 | 118.5° | 120.0° |
N19 | C20 | C31 | 123.1° | 118.2° |
N19 | C20 | N21 | 114.2° | 120.9° |
N07 | N08 | C09 | 111.7° | 108.1° |
N08 | N07 | C06 | 108.3° | 109.7° |
N07 | N08 | H081 | 124.2° | 126.0° |
N08 | C09 | C10 | 134.6° | 133.7° |
N08 | C09 | C05 | 105.7° | 106.5° |
C09 | N08 | H081 | 124.1° | 125.9° |
C09 | C10 | C11 | 119.8° | 120.2° |
C10 | C09 | C05 | 119.6° | 119.8° |
C09 | C10 | H101 | 120.1° | 119.9° |
C10 | C11 | C12 | 120.9° | 120.8° |
C11 | C10 | H101 | 120.1° | 119.9° |
C10 | C11 | H111 | 119.6° | 119.7° |
N07 | C06 | C05 | 107.9° | 108.7° |
N07 | C06 | H061 | 126.0° | 125.6° |
C09 | C05 | C06 | 106.4° | 107.0° |
C09 | C05 | C04 | 120.1° | 119.4° |
C11 | C12 | C04 | 119.6° | 120.3° |
C11 | C12 | C13 | 119.7° | 119.8° |
C12 | C11 | H111 | 119.6° | 119.6° |
C06 | C05 | C04 | 133.5° | 133.6° |
C05 | C06 | H061 | 126.1° | 125.7° |
C05 | C04 | C12 | 120.0° | 119.5° |
C05 | C04 | C03 | 116.3° | 120.2° |
C04 | C12 | C13 | 120.7° | 119.8° |
C12 | C04 | C03 | 123.7° | 120.2° |
C12 | C13 | H132 | 109.5° | 109.5° |
C12 | C13 | H131 | 109.5° | 109.5° |
C12 | C13 | H133 | 109.5° | 109.5° |
C04 | C03 | C02 | 123.3° | 119.7° |
C03 | C02 | C32 | 120.8° | 120.7° |
C03 | C02 | CL | 119.4° | 119.6° |
C31 | C20 | N21 | 122.6° | 120.9° |
C20 | C31 | C32 | 124.9° | 121.9° |
C20 | N21 | C30 | 120.8° | 111.0° |
C20 | N21 | C22 | 123.5° | 111.0° |
C31 | C32 | C02 | 120.7° | 119.9° |
C31 | C32 | H321 | 119.6° | 120.0° |
N21 | C30 | C29 | 111.5° | 109.3° |
C30 | N21 | C22 | 114.5° | 111.2° |
N21 | C30 | H301 | 108.9° | 109.4° |
N21 | C30 | H302 | 109.0° | 109.5° |
C30 | C29 | N24 | 114.3° | 108.5° |
C30 | C29 | H291 | 108.3° | 109.7° |
C30 | C29 | H292 | 108.3° | 109.8° |
C29 | C30 | H301 | 109.0° | 109.5° |
C29 | C30 | H302 | 108.9° | 109.5° |
C32 | C02 | CL | 119.8° | 119.6° |
C02 | C32 | H321 | 119.7° | 120.0° |
N21 | C22 | C23 | 107.9° | 109.3° |
N21 | C22 | H222 | 109.9° | 109.5° |
N21 | C22 | H221 | 109.9° | 109.5° |
C29 | N24 | C23 | 117.8° | 118.2° |
C29 | N24 | C25 | 121.8° | 120.9° |
N24 | C29 | H291 | 108.3° | 109.6° |
N24 | C29 | H292 | 108.3° | 109.6° |
C22 | C23 | N24 | 107.8° | 108.5° |
C23 | C22 | H222 | 109.8° | 109.5° |
C23 | C22 | H221 | 109.9° | 109.5° |
C22 | C23 | H232 | 109.9° | 109.6° |
C22 | C23 | H231 | 109.9° | 109.7° |
C23 | N24 | C25 | 120.4° | 120.9° |
N24 | C23 | H232 | 109.9° | 109.6° |
N24 | C23 | H231 | 109.9° | 109.6° |
N24 | C25 | C26 | 117.7° | 120.1° |
N24 | C25 | O28 | 118.5° | 120.0° |
C26 | C25 | O28 | 123.8° | 120.0° |
C25 | C26 | C27 | 109.4° | 109.5° |
C25 | C26 | H261 | 109.5° | 109.5° |
C25 | C26 | H262 | 109.5° | 109.4° |
C27 | C26 | H261 | 109.5° | 109.5° |
C27 | C26 | H262 | 109.5° | 109.5° |
C26 | C27 | H271 | 109.5° | 109.5° |
C26 | C27 | H273 | 109.5° | 109.5° |
C26 | C27 | H272 | 109.5° | 109.5° |
H132 | C13 | H131 | 109.5° | 109.5° |
H132 | C13 | H133 | 109.5° | 109.5° |
H131 | C13 | H133 | 109.5° | 109.4° |
H222 | C22 | H221 | 109.5° | 109.5° |
H261 | C26 | H262 | 109.5° | 109.4° |
H232 | C23 | H231 | 109.5° | 109.8° |
H271 | C27 | H273 | 109.4° | 109.4° |
H271 | C27 | H272 | 109.5° | 109.5° |
H273 | C27 | H272 | 109.5° | 109.5° |
H291 | C29 | H292 | 109.4° | 109.6° |
H301 | C30 | H302 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F15 | C14 | C16 | N17 | 0.4° | 0.1° |
F15 | C14 | C16 | C03 | 178.9° | 179.9° |
F15 | C14 | C16 | C31 | 178.1° | 180.0° |
F15 | C14 | C03 | C04 | 2.5° | 0.0° |
F15 | C14 | C03 | C02 | 178.9° | 179.9° |
N17 | C18 | N19 | H181 | 180.0° | 179.1° |
C18 | N17 | C16 | C14 | 178.9° | 179.5° |
C18 | N17 | C16 | C31 | 2.6° | 0.6° |
N17 | C18 | N19 | C20 | 0.4° | 0.6° |
C16 | N17 | C18 | N19 | 1.3° | 0.9° |
N17 | C16 | C14 | C31 | 178.5° | 179.9° |
N17 | C16 | C14 | C03 | 179.3° | 180.0° |
N17 | C16 | C31 | C20 | 2.2° | 0.1° |
N17 | C16 | C31 | C32 | 179.5° | 180.0° |
C16 | N17 | C18 | H181 | 178.8° | 180.0° |
C18 | N19 | C20 | C31 | 0.7° | 0.0° |
C18 | N19 | C20 | N21 | 175.9° | 179.7° |
C16 | C14 | C03 | C04 | 178.7° | 180.0° |
C16 | C14 | C03 | C02 | 0.1° | 0.0° |
C14 | C16 | C31 | C20 | 179.3° | 180.0° |
C14 | C16 | C31 | C32 | 2.0° | 0.1° |
C03 | C14 | C16 | C31 | 0.8° | 0.1° |
C14 | C03 | C04 | C05 | 106.7° | 90.0° |
C14 | C03 | C04 | C12 | 71.2° | 90.0° |
C14 | C03 | C04 | C02 | 178.5° | 180.0° |
C14 | C03 | C02 | C32 | 0.4° | 0.0° |
C14 | C03 | C02 | CL | 179.0° | 180.0° |
C16 | C31 | C20 | N19 | 0.6° | 0.2° |
C16 | C31 | C20 | C32 | 177.1° | 179.9° |
C16 | C31 | C20 | N21 | 177.0° | 180.0° |
C16 | C31 | C32 | C02 | 2.5° | 0.0° |
C16 | C31 | C32 | H321 | 177.5° | 179.9° |
N19 | C20 | C31 | N21 | 176.4° | 179.7° |
N19 | C20 | C31 | C32 | 177.7° | 179.7° |
N19 | C20 | N21 | C30 | 23.9° | 62.2° |
N19 | C20 | N21 | C22 | 143.0° | 62.0° |
C20 | N19 | C18 | H181 | 179.6° | 179.7° |
N07 | N08 | C09 | H081 | 180.0° | 180.0° |
N07 | N08 | C09 | C10 | 179.0° | 180.0° |
N07 | N08 | C09 | C05 | 0.5° | 0.0° |
N08 | N07 | C06 | C05 | 0.3° | 0.0° |
N08 | N07 | C06 | H061 | 179.7° | 180.0° |
N08 | C09 | C10 | C05 | 179.5° | 180.0° |
N08 | C09 | C10 | C11 | 179.7° | 180.0° |
C09 | N08 | N07 | C06 | 0.5° | 0.0° |
N08 | C09 | C05 | C06 | 0.3° | 0.0° |
N08 | C09 | C05 | C04 | 179.9° | 180.0° |
N08 | C09 | C10 | H101 | 0.3° | 0.3° |
C09 | C10 | C11 | H101 | 180.0° | 179.7° |
C09 | C10 | C11 | C12 | 1.3° | 0.0° |
C10 | C09 | C05 | C06 | 179.3° | 180.0° |
C10 | C09 | C05 | C04 | 0.5° | 0.0° |
C10 | C09 | N08 | H081 | 1.0° | 0.0° |
C09 | C10 | C11 | H111 | 178.7° | 180.0° |
C11 | C10 | C09 | C05 | 0.8° | 0.0° |
C10 | C11 | C12 | H111 | 180.0° | 179.9° |
C10 | C11 | C12 | C04 | 1.5° | 0.1° |
C10 | C11 | C12 | C13 | 179.9° | 180.0° |
N07 | C06 | C05 | C09 | 0.0° | 0.1° |
N07 | C06 | C05 | H061 | 180.0° | 179.9° |
N07 | C06 | C05 | C04 | 179.7° | 180.0° |
C06 | N07 | N08 | H081 | 179.4° | 180.0° |
C09 | C05 | C06 | C04 | 179.8° | 179.9° |
C09 | C05 | C04 | C12 | 0.7° | 0.0° |
C09 | C05 | C04 | C03 | 178.6° | 180.0° |
C05 | C09 | C10 | H101 | 179.2° | 179.7° |
C09 | C05 | C06 | H061 | 180.0° | 180.0° |
C05 | C09 | N08 | H081 | 179.5° | 180.0° |
C11 | C12 | C04 | C05 | 1.2° | 0.0° |
C11 | C12 | C04 | C13 | 178.6° | 179.9° |
C11 | C12 | C04 | C03 | 179.0° | 180.0° |
C12 | C11 | C10 | H101 | 178.7° | 179.7° |
C11 | C12 | C13 | H132 | 89.3° | 90.0° |
C11 | C12 | C13 | H131 | 150.7° | 150.0° |
C11 | C12 | C13 | H133 | 30.7° | 30.0° |
C06 | C05 | C04 | C12 | 179.1° | 179.9° |
C06 | C05 | C04 | C03 | 1.1° | 0.0° |
C05 | C04 | C12 | C03 | 177.8° | 180.0° |
C05 | C04 | C12 | C13 | 179.7° | 180.0° |
C05 | C04 | C03 | C02 | 71.8° | 90.0° |
C04 | C05 | C06 | H061 | 0.2° | 0.1° |
C12 | C04 | C03 | C02 | 110.3° | 90.0° |
C04 | C12 | C13 | H132 | 89.3° | 90.0° |
C04 | C12 | C13 | H131 | 30.7° | 30.1° |
C04 | C12 | C13 | H133 | 150.7° | 150.0° |
C04 | C12 | C11 | H111 | 178.5° | 180.0° |
C13 | C12 | C04 | C03 | 2.4° | 0.0° |
C12 | C13 | H132 | H131 | 120.0° | 120.0° |
C12 | C13 | H132 | H133 | 120.0° | 120.0° |
C12 | C13 | H131 | H133 | 120.0° | 120.0° |
C13 | C12 | C11 | H111 | 0.1° | 0.1° |
C04 | C03 | C02 | C32 | 178.1° | 180.0° |
C04 | C03 | C02 | CL | 0.5° | 0.0° |
C03 | C02 | C32 | C31 | 1.7° | 0.1° |
C03 | C02 | C32 | CL | 178.6° | 179.9° |
C03 | C02 | C32 | H321 | 178.3° | 180.0° |
C31 | C20 | N21 | C30 | 159.4° | 118.1° |
C20 | C31 | C32 | C02 | 179.5° | 179.9° |
C31 | C20 | N21 | C22 | 33.7° | 117.7° |
C20 | C31 | C32 | H321 | 0.5° | 0.0° |
N21 | C20 | C31 | C32 | 5.9° | 0.0° |
C20 | N21 | C30 | C22 | 168.0° | 124.1° |
C20 | N21 | C30 | C29 | 178.9° | 172.7° |
C20 | N21 | C22 | C23 | 124.9° | 172.7° |
C20 | N21 | C22 | H222 | 5.2° | 67.3° |
C20 | N21 | C22 | H221 | 115.3° | 52.8° |
C20 | N21 | C30 | H301 | 58.6° | 52.8° |
C20 | N21 | C30 | H302 | 60.8° | 67.3° |
C31 | C32 | C02 | H321 | 180.0° | 179.9° |
C31 | C32 | C02 | CL | 179.7° | 180.0° |
N21 | C30 | C29 | H301 | 120.3° | 119.9° |
N21 | C30 | C29 | H302 | 120.3° | 120.0° |
N21 | C30 | C29 | N24 | 48.4° | 53.9° |
C30 | N21 | C22 | C23 | 42.7° | 63.2° |
C30 | N21 | C22 | H222 | 162.5° | 56.8° |
C30 | N21 | C22 | H221 | 77.0° | 176.9° |
N21 | C30 | C29 | H291 | 72.3° | 173.6° |
N21 | C30 | C29 | H292 | 169.1° | 65.9° |
N21 | C30 | H301 | H302 | 119.1° | 120.1° |
C29 | C30 | N21 | C22 | 13.1° | 63.2° |
C30 | C29 | N24 | H291 | 120.7° | 119.8° |
C30 | C29 | N24 | H292 | 120.7° | 119.9° |
C30 | C29 | N24 | C23 | 23.4° | 51.2° |
C30 | C29 | N24 | C25 | 158.0° | 128.8° |
C30 | C29 | H291 | H292 | 117.8° | 120.6° |
C29 | C30 | H301 | H302 | 119.1° | 120.1° |
CL | C02 | C32 | H321 | 0.3° | 0.1° |
N21 | C22 | C23 | H222 | 119.8° | 120.0° |
N21 | C22 | C23 | H221 | 119.8° | 119.9° |
N21 | C22 | C23 | N24 | 68.1° | 53.9° |
N21 | C22 | H222 | H221 | 120.7° | 120.1° |
N21 | C22 | C23 | H232 | 51.6° | 173.5° |
N21 | C22 | C23 | H231 | 172.2° | 65.9° |
C22 | N21 | C30 | H301 | 133.4° | 176.9° |
C22 | N21 | C30 | H302 | 107.2° | 56.8° |
C29 | N24 | C23 | C22 | 34.3° | 51.2° |
C29 | N24 | C23 | C25 | 178.7° | 179.9° |
C29 | N24 | C25 | C26 | 0.2° | 0.1° |
C29 | N24 | C25 | O28 | 179.9° | 180.0° |
C29 | N24 | C23 | H232 | 85.4° | 170.9° |
C29 | N24 | C23 | H231 | 154.0° | 68.6° |
N24 | C29 | H291 | H292 | 117.8° | 120.3° |
N24 | C29 | C30 | H301 | 168.7° | 173.8° |
N24 | C29 | C30 | H302 | 71.9° | 66.1° |
C22 | C23 | N24 | H232 | 119.8° | 119.7° |
C22 | C23 | N24 | H231 | 119.7° | 119.8° |
C22 | C23 | N24 | C25 | 144.4° | 128.7° |
C23 | C22 | H222 | H221 | 120.7° | 120.1° |
C22 | C23 | H232 | H231 | 120.8° | 120.5° |
C23 | N24 | C25 | C26 | 178.8° | 180.0° |
C23 | N24 | C25 | O28 | 1.5° | 0.0° |
N24 | C23 | C22 | H222 | 172.2° | 66.1° |
N24 | C23 | C22 | H221 | 51.7° | 173.8° |
N24 | C23 | H232 | H231 | 120.8° | 120.4° |
C23 | N24 | C29 | H291 | 97.3° | 170.9° |
C23 | N24 | C29 | H292 | 144.1° | 68.7° |
N24 | C25 | C26 | O28 | 179.7° | 180.0° |
N24 | C25 | C26 | C27 | 117.5° | 180.0° |
N24 | C25 | C26 | H261 | 122.6° | 59.9° |
N24 | C25 | C26 | H262 | 2.5° | 60.0° |
C25 | N24 | C23 | H232 | 95.9° | 9.1° |
C25 | N24 | C23 | H231 | 24.6° | 111.5° |
C25 | N24 | C29 | H291 | 81.3° | 9.0° |
C25 | N24 | C29 | H292 | 37.3° | 111.3° |
C25 | C26 | C27 | H261 | 120.0° | 120.0° |
C25 | C26 | C27 | H262 | 120.0° | 120.0° |
C25 | C26 | H261 | H262 | 120.1° | 119.9° |
C25 | C26 | C27 | H271 | 180.0° | 60.0° |
C25 | C26 | C27 | H273 | 60.0° | 180.0° |
C25 | C26 | C27 | H272 | 60.0° | 60.0° |
O28 | C25 | C26 | C27 | 62.2° | 0.0° |
O28 | C25 | C26 | H261 | 57.8° | 120.0° |
O28 | C25 | C26 | H262 | 177.8° | 120.0° |
C27 | C26 | H261 | H262 | 120.0° | 120.0° |
C26 | C27 | H271 | H273 | 120.0° | 120.0° |
C26 | C27 | H271 | H272 | 120.0° | 120.1° |
C26 | C27 | H273 | H272 | 120.0° | 120.1° |
H101 | C10 | C11 | H111 | 1.3° | 0.3° |
H132 | C13 | H131 | H133 | 120.0° | 120.0° |
H222 | C22 | C23 | H232 | 68.1° | 53.6° |
H222 | C22 | C23 | H231 | 52.4° | 174.2° |
H221 | C22 | C23 | H232 | 171.4° | 66.5° |
H221 | C22 | C23 | H231 | 68.1° | 54.1° |
H261 | C26 | C27 | H271 | 60.0° | 60.0° |
H261 | C26 | C27 | H273 | 180.0° | 60.0° |
H261 | C26 | C27 | H272 | 60.0° | 180.0° |
H262 | C26 | C27 | H271 | 60.0° | NaN° |
H262 | C26 | C27 | H273 | 60.0° | 60.0° |
H262 | C26 | C27 | H272 | 180.0° | 60.0° |
H271 | C27 | H273 | H272 | 120.0° | 120.0° |
H291 | C29 | C30 | H301 | 48.0° | 66.5° |
H291 | C29 | C30 | H302 | 167.4° | 53.6° |
H292 | C29 | C30 | H301 | 70.6° | 54.0° |
H292 | C29 | C30 | H302 | 48.8° | 174.1° |