SYU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | O01 | sing | 1.43Å | 1.42Å | |
C13 | C02 | sing | 1.51Å | 1.50Å | |
C02 | N01 | sing | 1.39Å | 1.34Å | |
C02 | C03 | doub | 1.33Å | 1.40Å | |
F13 | C12 | sing | 1.40Å | 1.37Å | |
N01 | C05 | sing | 1.35Å | 1.29Å | |
C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
C09 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
F14 | C12 | sing | 1.40Å | 1.36Å | |
C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
C03 | N02 | sing | 1.39Å | 1.57Å | |
C05 | S02 | doub | 1.71Å | 1.58Å | |
C05 | N02 | sing | 1.35Å | 1.42Å | |
C12 | C04 | sing | 1.51Å | 1.55Å | |
C12 | F15 | sing | 1.40Å | 1.37Å | |
C04 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
N02 | C01 | sing | 1.46Å | 1.46Å | |
C07 | C01 | sing | 1.51Å | 1.54Å | |
C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
C10 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C11 | sing | 1.51Å | 1.56Å | |
F03 | C11 | sing | 1.40Å | 1.38Å | |
C11 | F02 | sing | 1.40Å | 1.38Å | |
C11 | F01 | sing | 1.40Å | 1.36Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
O01 | H6 | sing | 0.97Å | 0.95Å | |
C03 | H7 | sing | 1.08Å | 1.08Å | |
C08 | H9 | sing | 1.08Å | 1.08Å | |
C09 | H10 | sing | 1.08Å | 1.08Å | |
N01 | H11 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C13 | C02 | 96.8° | 109.5° |
O01 | C13 | H1 | 112.6° | 109.4° |
O01 | C13 | H2 | 112.5° | 109.4° |
C13 | O01 | H6 | 109.5° | 114.0° |
C13 | C02 | N01 | 115.0° | 126.0° |
C13 | C02 | C03 | 139.7° | 126.1° |
C02 | C13 | H1 | 112.6° | 109.5° |
C02 | C13 | H2 | 112.5° | 109.5° |
N01 | C02 | C03 | 105.2° | 107.9° |
C02 | N01 | C05 | 119.2° | 108.1° |
C02 | N01 | H11 | 120.4° | 126.0° |
C02 | C03 | N02 | 105.6° | 108.0° |
C02 | C03 | H7 | 127.2° | 126.1° |
F13 | C12 | F14 | 108.7° | 109.5° |
F13 | C12 | C04 | 111.2° | 109.5° |
F13 | C12 | F15 | 109.7° | 109.4° |
N01 | C05 | S02 | 119.6° | 126.0° |
N01 | C05 | N02 | 106.8° | 108.1° |
C05 | N01 | H11 | 120.4° | 125.9° |
C08 | C09 | C04 | 120.5° | 120.0° |
C09 | C08 | C07 | 120.3° | 120.0° |
C09 | C08 | H9 | 119.8° | 120.0° |
C08 | C09 | H10 | 119.7° | 120.0° |
C09 | C04 | C12 | 123.0° | 120.0° |
C09 | C04 | C10 | 118.5° | 120.0° |
C04 | C09 | H10 | 119.8° | 120.0° |
F14 | C12 | C04 | 108.8° | 109.5° |
F14 | C12 | F15 | 105.1° | 109.5° |
C08 | C07 | C01 | 123.0° | 120.0° |
C08 | C07 | C06 | 119.6° | 120.0° |
C07 | C08 | H9 | 119.8° | 120.0° |
C03 | N02 | C05 | 103.2° | 108.0° |
C03 | N02 | C01 | 134.3° | 126.0° |
N02 | C03 | H7 | 127.2° | 126.0° |
S02 | C05 | N02 | 133.5° | 125.9° |
C05 | N02 | C01 | 122.5° | 126.0° |
C04 | C12 | F15 | 113.1° | 109.4° |
C12 | C04 | C10 | 118.4° | 120.0° |
C04 | C10 | C06 | 122.2° | 120.0° |
C04 | C10 | H3 | 118.9° | 120.0° |
N02 | C01 | C07 | 121.3° | 109.5° |
N02 | C01 | H4 | 106.4° | 109.5° |
N02 | C01 | H5 | 106.4° | 109.5° |
C01 | C07 | C06 | 117.5° | 120.0° |
C07 | C01 | H4 | 106.5° | 109.5° |
C07 | C01 | H5 | 106.4° | 109.5° |
C07 | C06 | C10 | 118.8° | 120.0° |
C07 | C06 | C11 | 125.2° | 120.0° |
C10 | C06 | C11 | 116.0° | 120.0° |
C06 | C10 | H3 | 118.9° | 119.9° |
C06 | C11 | F03 | 116.8° | 109.5° |
C06 | C11 | F02 | 108.9° | 109.4° |
C06 | C11 | F01 | 108.5° | 109.5° |
F03 | C11 | F02 | 108.2° | 109.4° |
F03 | C11 | F01 | 106.0° | 109.5° |
F02 | C11 | F01 | 108.1° | 109.5° |
H1 | C13 | H2 | 109.5° | 109.4° |
H4 | C01 | H5 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C13 | C02 | H1 | 117.9° | 120.0° |
O01 | C13 | C02 | H2 | 117.9° | 120.0° |
O01 | C13 | C02 | N01 | 37.6° | 65.0° |
O01 | C13 | C02 | C03 | 138.1° | 115.0° |
O01 | C13 | H1 | H2 | 126.0° | 119.9° |
C13 | C02 | N01 | C03 | 177.1° | 179.9° |
C13 | C02 | N01 | C05 | 179.1° | 180.0° |
C13 | C02 | C03 | N02 | 178.1° | 180.0° |
C02 | C13 | H1 | H2 | 126.0° | 120.1° |
C02 | C13 | O01 | H6 | 180.0° | 180.0° |
C13 | C02 | C03 | H7 | 1.9° | 0.1° |
C13 | C02 | N01 | H11 | 0.9° | 0.2° |
C02 | N01 | C05 | H11 | 180.0° | 179.8° |
N01 | C02 | C03 | N02 | 2.1° | 0.0° |
C02 | N01 | C05 | S02 | 176.2° | 179.7° |
C02 | N01 | C05 | N02 | 0.7° | 0.1° |
N01 | C02 | C13 | H1 | 155.5° | 175.0° |
N01 | C02 | C13 | H2 | 80.3° | 55.0° |
N01 | C02 | C03 | H7 | 177.9° | 180.0° |
C03 | C02 | N01 | C05 | 1.9° | 0.1° |
C02 | C03 | N02 | H7 | 180.0° | 180.0° |
C02 | C03 | N02 | C05 | 1.8° | 0.0° |
C02 | C03 | N02 | C01 | 179.5° | 180.0° |
C03 | C02 | C13 | H1 | 20.3° | 4.9° |
C03 | C02 | C13 | H2 | 104.0° | 124.9° |
C03 | C02 | N01 | H11 | 178.1° | 179.8° |
F13 | C12 | C04 | C09 | 92.8° | 29.9° |
F13 | C12 | F14 | C04 | 121.2° | 120.1° |
F13 | C12 | F14 | F15 | 117.4° | 119.9° |
F13 | C12 | C04 | F15 | 124.0° | 119.9° |
F13 | C12 | C04 | C10 | 87.4° | 150.0° |
N01 | C05 | N02 | C03 | 0.7° | 0.0° |
N01 | C05 | S02 | N02 | 175.9° | 179.6° |
N01 | C05 | N02 | C01 | 179.6° | 180.0° |
C08 | C09 | C04 | H10 | 180.0° | 179.2° |
C09 | C08 | C07 | H9 | 180.0° | 179.4° |
C08 | C09 | C04 | C12 | 179.7° | 179.4° |
C08 | C09 | C04 | C10 | 0.1° | 0.5° |
C09 | C08 | C07 | C01 | 180.0° | 179.4° |
C09 | C08 | C07 | C06 | 0.2° | 0.5° |
C09 | C04 | C12 | F14 | 26.9° | 150.0° |
C04 | C09 | C08 | C07 | 0.1° | 0.8° |
C09 | C04 | C12 | C10 | 179.8° | 179.9° |
C09 | C04 | C12 | F15 | 143.2° | 90.0° |
C09 | C04 | C10 | C06 | 0.2° | 0.1° |
C09 | C04 | C10 | H3 | 179.8° | 179.8° |
C04 | C09 | C08 | H9 | 179.9° | 179.8° |
F14 | C12 | C04 | F15 | 116.3° | 120.0° |
F14 | C12 | C04 | C10 | 152.9° | 29.9° |
C08 | C07 | C01 | N02 | 9.7° | 5.9° |
C08 | C07 | C01 | C06 | 179.8° | 180.0° |
C08 | C07 | C06 | C10 | 0.5° | 0.1° |
C08 | C07 | C06 | C11 | 179.9° | 180.0° |
C08 | C07 | C01 | H4 | 112.0° | 114.1° |
C08 | C07 | C01 | H5 | 131.3° | 125.9° |
C07 | C08 | C09 | H10 | 179.9° | 180.0° |
C03 | N02 | C05 | S02 | 177.1° | 179.7° |
C03 | N02 | C05 | C01 | 178.9° | 180.0° |
C03 | N02 | C01 | C07 | 34.1° | 85.1° |
C03 | N02 | C01 | H4 | 155.8° | 154.8° |
C03 | N02 | C01 | H5 | 87.6° | 34.9° |
S02 | C05 | N02 | C01 | 4.1° | 0.4° |
S02 | C05 | N01 | H11 | 3.8° | 0.1° |
C05 | N02 | C01 | C07 | 147.4° | 94.9° |
C05 | N02 | C01 | H4 | 25.8° | 25.1° |
C05 | N02 | C01 | H5 | 90.9° | 145.1° |
C05 | N02 | C03 | H7 | 178.2° | 180.0° |
N02 | C05 | N01 | H11 | 179.3° | 179.8° |
C12 | C04 | C10 | C06 | 180.0° | 180.0° |
C12 | C04 | C10 | H3 | 0.0° | 0.3° |
C12 | C04 | C09 | H10 | 0.3° | 0.2° |
F15 | C12 | C04 | C10 | 36.6° | 90.1° |
C04 | C10 | C06 | C07 | 0.5° | 0.4° |
C04 | C10 | C06 | H3 | 180.0° | 179.7° |
C04 | C10 | C06 | C11 | 180.0° | 179.7° |
C10 | C04 | C09 | H10 | 179.9° | 179.7° |
N02 | C01 | C07 | H4 | 121.7° | 120.0° |
N02 | C01 | C07 | H5 | 121.6° | 120.0° |
N02 | C01 | C07 | C06 | 170.5° | 174.1° |
N02 | C01 | H4 | H5 | 114.7° | 120.0° |
C01 | N02 | C03 | H7 | 0.5° | 0.0° |
C01 | C07 | C06 | C10 | 179.7° | 179.9° |
C01 | C07 | C06 | C11 | 0.2° | 0.0° |
C07 | C01 | H4 | H5 | 114.7° | 120.0° |
C01 | C07 | C08 | H9 | 0.0° | 0.0° |
C07 | C06 | C10 | C11 | 179.5° | 179.9° |
C07 | C06 | C11 | F03 | 27.1° | 56.0° |
C07 | C06 | C11 | F02 | 149.9° | 175.9° |
C07 | C06 | C11 | F01 | 92.6° | 64.1° |
C07 | C06 | C10 | H3 | 179.5° | 179.9° |
C06 | C07 | C01 | H4 | 67.9° | 65.9° |
C06 | C07 | C01 | H5 | 48.9° | 54.0° |
C06 | C07 | C08 | H9 | 179.8° | 179.9° |
C10 | C06 | C11 | F03 | 153.5° | 123.9° |
C10 | C06 | C11 | F02 | 30.6° | 4.0° |
C10 | C06 | C11 | F01 | 86.9° | 116.0° |
C06 | C11 | F03 | F02 | 123.2° | 119.9° |
C06 | C11 | F03 | F01 | 121.0° | 120.1° |
C06 | C11 | F02 | F01 | 117.7° | 120.1° |
C11 | C06 | C10 | H3 | 0.0° | 0.0° |
F03 | C11 | F02 | F01 | 114.4° | 120.0° |
H1 | C13 | O01 | H6 | 62.1° | 60.0° |
H2 | C13 | O01 | H6 | 62.1° | 59.9° |
H9 | C08 | C09 | H10 | 0.1° | 0.6° |