S1F
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.51Å | 1.55Å | |
C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C11 | sing | 1.51Å | 1.54Å | |
C16 | C12 | sing | 1.54Å | 1.52Å | |
O23 | C09 | doub | 1.22Å | 1.18Å | |
C11 | C12 | sing | 1.54Å | 1.50Å | |
C11 | N10 | sing | 1.46Å | 1.45Å | |
C12 | C13 | sing | 1.51Å | 1.53Å | |
C09 | N10 | sing | 1.35Å | 1.46Å | |
C09 | C08 | sing | 1.48Å | 1.53Å | |
O15 | C13 | doub | 1.21Å | 1.26Å | |
C13 | O14 | sing | 1.34Å | 1.26Å | |
C07 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C05 | N04 | sing | 1.39Å | 1.45Å | |
O26 | C03 | doub | 1.22Å | 1.18Å | |
N04 | C03 | sing | 1.35Å | 1.45Å | |
C03 | O02 | sing | 1.35Å | 1.39Å | |
O02 | C01 | sing | 1.45Å | 1.40Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
N04 | H041 | sing | 0.97Å | 1.00Å | |
N10 | H101 | sing | 0.97Å | 1.00Å | |
O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C21 | C20 | 119.9° | 120.0° |
C21 | C22 | C17 | 119.7° | 120.2° |
C22 | C21 | H211 | 120.0° | 120.0° |
C21 | C22 | H221 | 120.1° | 119.9° |
C21 | C20 | C19 | 120.4° | 119.9° |
C21 | C20 | H201 | 119.8° | 120.0° |
C20 | C21 | H211 | 120.0° | 120.0° |
C22 | C17 | C18 | 120.4° | 119.8° |
C22 | C17 | C16 | 130.9° | 130.4° |
C17 | C22 | H221 | 120.1° | 119.8° |
C20 | C19 | C18 | 119.9° | 120.2° |
C19 | C20 | H201 | 119.8° | 120.0° |
C20 | C19 | H191 | 120.1° | 119.9° |
C18 | C17 | C16 | 108.7° | 109.8° |
C17 | C18 | C19 | 119.6° | 119.9° |
C17 | C18 | C11 | 108.0° | 109.7° |
C17 | C16 | C12 | 103.2° | 105.2° |
C17 | C16 | H162 | 111.0° | 110.3° |
C17 | C16 | H161 | 111.0° | 110.4° |
C19 | C18 | C11 | 132.4° | 130.4° |
C18 | C19 | H191 | 120.1° | 119.9° |
C18 | C11 | C12 | 104.3° | 105.2° |
C18 | C11 | N10 | 113.8° | 110.3° |
C18 | C11 | H111 | 108.4° | 110.3° |
C16 | C12 | C11 | 103.1° | 102.4° |
C16 | C12 | C13 | 109.3° | 110.8° |
C12 | C16 | H162 | 111.0° | 110.3° |
C12 | C16 | H161 | 111.0° | 110.3° |
C16 | C12 | H121 | 110.8° | 110.8° |
O23 | C09 | N10 | 121.3° | 120.0° |
O23 | C09 | C08 | 121.3° | 120.0° |
C12 | C11 | N10 | 111.7° | 110.3° |
C11 | C12 | C13 | 111.9° | 110.8° |
C11 | C12 | H121 | 110.9° | 111.0° |
C12 | C11 | H111 | 108.9° | 110.3° |
C11 | N10 | C09 | 123.6° | 120.0° |
N10 | C11 | H111 | 109.5° | 110.4° |
C11 | N10 | H101 | 118.2° | 120.0° |
C12 | C13 | O15 | 120.2° | 120.1° |
C12 | C13 | O14 | 120.0° | 120.0° |
C13 | C12 | H121 | 110.6° | 110.7° |
N10 | C09 | C08 | 117.4° | 120.0° |
C09 | N10 | H101 | 118.2° | 120.0° |
C09 | C08 | C07 | 123.3° | 120.1° |
C09 | C08 | C24 | 117.6° | 120.0° |
O15 | C13 | O14 | 119.8° | 120.0° |
C13 | O14 | H1 | 109.5° | 117.0° |
C08 | C07 | C06 | 119.7° | 119.9° |
C07 | C08 | C24 | 119.1° | 119.9° |
C08 | C07 | H071 | 120.2° | 120.0° |
C07 | C06 | C05 | 120.5° | 120.1° |
C07 | C06 | H061 | 119.7° | 119.9° |
C06 | C07 | H071 | 120.1° | 120.1° |
C08 | C24 | C25 | 121.2° | 119.9° |
C08 | C24 | H241 | 119.4° | 120.0° |
C06 | C05 | C25 | 119.4° | 120.2° |
C06 | C05 | N04 | 124.2° | 120.0° |
C05 | C06 | H061 | 119.8° | 120.0° |
C24 | C25 | C05 | 120.0° | 120.1° |
C25 | C24 | H241 | 119.4° | 120.1° |
C24 | C25 | H251 | 120.0° | 119.9° |
C25 | C05 | N04 | 116.4° | 119.9° |
C05 | C25 | H251 | 120.0° | 120.0° |
C05 | N04 | C03 | 124.0° | 120.0° |
C05 | N04 | H041 | 118.0° | 120.1° |
O26 | C03 | N04 | 121.9° | 120.0° |
O26 | C03 | O02 | 119.7° | 120.0° |
N04 | C03 | O02 | 118.4° | 120.0° |
C03 | N04 | H041 | 118.0° | 120.0° |
C03 | O02 | C01 | 114.7° | 117.0° |
O02 | C01 | H013 | 109.5° | 109.5° |
O02 | C01 | H011 | 109.5° | 109.5° |
O02 | C01 | H012 | 109.5° | 109.4° |
H162 | C16 | H161 | 109.4° | 110.3° |
H013 | C01 | H011 | 109.5° | 109.5° |
H013 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C21 | C20 | H211 | 180.0° | 179.8° |
C21 | C22 | C17 | H221 | 180.0° | 179.8° |
C22 | C21 | C20 | C19 | 0.1° | 0.1° |
C21 | C22 | C17 | C18 | 0.5° | 0.1° |
C21 | C22 | C17 | C16 | 179.5° | 180.0° |
C22 | C21 | C20 | H201 | 179.9° | 179.8° |
C20 | C21 | C22 | C17 | 0.0° | 0.2° |
C21 | C20 | C19 | H201 | 180.0° | 179.9° |
C21 | C20 | C19 | C18 | 0.2° | 0.1° |
C21 | C20 | C19 | H191 | 179.9° | 179.9° |
C20 | C21 | C22 | H221 | 180.0° | 180.0° |
C22 | C17 | C18 | C16 | 179.3° | 179.9° |
C22 | C17 | C18 | C19 | 0.8° | 0.3° |
C22 | C17 | C18 | C11 | 179.7° | 180.0° |
C22 | C17 | C16 | C12 | 158.7° | 162.9° |
C22 | C17 | C16 | H162 | 39.7° | 78.2° |
C22 | C17 | C16 | H161 | 82.3° | 43.9° |
C17 | C22 | C21 | H211 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 0.6° | 0.4° |
C20 | C19 | C18 | H191 | 180.0° | 179.9° |
C20 | C19 | C18 | C11 | 179.3° | 180.0° |
C19 | C20 | C21 | H211 | 179.9° | 180.0° |
C17 | C18 | C19 | C11 | 178.7° | 179.6° |
C18 | C17 | C16 | C12 | 20.4° | 17.2° |
C17 | C18 | C11 | C12 | 22.4° | 17.2° |
C17 | C18 | C11 | N10 | 144.4° | 101.7° |
C18 | C17 | C16 | H162 | 139.4° | 101.7° |
C18 | C17 | C16 | H161 | 98.6° | 136.2° |
C17 | C18 | C11 | H111 | 93.5° | 136.1° |
C17 | C18 | C19 | H191 | 179.4° | 179.7° |
C18 | C17 | C22 | H221 | 179.5° | 179.8° |
C16 | C17 | C18 | C19 | 180.0° | 179.7° |
C16 | C17 | C18 | C11 | 1.0° | 0.1° |
C17 | C16 | C12 | H162 | 119.0° | 118.9° |
C17 | C16 | C12 | H161 | 119.0° | 119.0° |
C17 | C16 | C12 | C11 | 33.4° | 26.4° |
C17 | C16 | C12 | C13 | 85.8° | 144.6° |
C17 | C16 | H162 | H161 | 122.9° | 122.2° |
C17 | C16 | C12 | H121 | 152.1° | 92.1° |
C16 | C17 | C22 | H221 | 0.4° | 0.1° |
C19 | C18 | C11 | C12 | 158.8° | 162.5° |
C19 | C18 | C11 | N10 | 36.8° | 78.6° |
C19 | C18 | C11 | H111 | 85.3° | 43.6° |
C18 | C19 | C20 | H201 | 179.8° | 179.9° |
C18 | C11 | C12 | C16 | 34.4° | 26.3° |
C18 | C11 | C12 | N10 | 123.4° | 118.9° |
C18 | C11 | C12 | H111 | 115.6° | 118.9° |
C18 | C11 | N10 | H111 | 121.5° | 122.1° |
C18 | C11 | C12 | C13 | 83.0° | 144.6° |
C18 | C11 | N10 | C09 | 81.4° | 86.5° |
C18 | C11 | C12 | H121 | 153.0° | 92.0° |
C11 | C18 | C19 | H191 | 0.8° | 0.1° |
C18 | C11 | N10 | H101 | 98.7° | 93.6° |
C16 | C12 | C11 | C13 | 117.4° | 118.2° |
C16 | C12 | C11 | H121 | 118.6° | 118.3° |
C16 | C12 | C11 | N10 | 157.7° | 92.5° |
C16 | C12 | C13 | H121 | 122.2° | 123.4° |
C16 | C12 | C13 | O15 | 16.6° | 118.6° |
C16 | C12 | C13 | O14 | 163.9° | 61.5° |
C12 | C16 | H162 | H161 | 122.9° | 122.1° |
C16 | C12 | C11 | H111 | 81.2° | 145.3° |
O23 | C09 | N10 | C11 | 0.7° | 0.0° |
O23 | C09 | N10 | C08 | 179.3° | 180.0° |
O23 | C09 | C08 | C07 | 10.1° | 0.0° |
O23 | C09 | C08 | C24 | 168.8° | 180.0° |
O23 | C09 | N10 | H101 | 179.3° | 180.0° |
C12 | C11 | N10 | H111 | 120.7° | 122.1° |
C11 | C12 | C13 | H121 | 124.2° | 123.6° |
C12 | C11 | N10 | C09 | 160.8° | 157.8° |
C11 | C12 | C13 | O15 | 97.0° | 5.6° |
C11 | C12 | C13 | O14 | 82.5° | 174.4° |
C11 | C12 | C16 | H162 | 152.4° | 92.6° |
C11 | C12 | C16 | H161 | 85.6° | 145.4° |
C12 | C11 | N10 | H101 | 19.2° | 22.2° |
N10 | C11 | C12 | C13 | 40.4° | 25.7° |
C11 | N10 | C09 | H101 | 180.0° | 180.0° |
C11 | N10 | C09 | C08 | 178.6° | 180.0° |
N10 | C11 | C12 | H121 | 83.6° | 149.1° |
C12 | C13 | O15 | O14 | 179.5° | 180.0° |
C13 | C12 | C16 | H162 | 33.2° | 25.6° |
C13 | C12 | C16 | H161 | 155.2° | 96.4° |
C13 | C12 | C11 | H111 | 161.4° | 96.5° |
C12 | C13 | O14 | H1 | 179.5° | 180.0° |
N10 | C09 | C08 | C07 | 170.6° | 180.0° |
N10 | C09 | C08 | C24 | 10.5° | 0.0° |
C09 | N10 | C11 | H111 | 40.1° | 35.7° |
C09 | C08 | C07 | C24 | 178.9° | 180.0° |
C09 | C08 | C07 | C06 | 179.6° | 180.0° |
C09 | C08 | C24 | C25 | 179.5° | 180.0° |
C09 | C08 | C07 | H071 | 0.5° | 0.0° |
C09 | C08 | C24 | H241 | 0.5° | 0.0° |
C08 | C09 | N10 | H101 | 1.4° | 0.0° |
O15 | C13 | C12 | H121 | 138.8° | 118.0° |
O15 | C13 | O14 | H1 | 0.0° | 0.1° |
O14 | C13 | C12 | H121 | 41.7° | 61.9° |
C08 | C07 | C06 | H071 | 180.0° | 180.0° |
C08 | C07 | C06 | C05 | 0.4° | 0.0° |
C07 | C08 | C24 | C25 | 0.5° | 0.1° |
C08 | C07 | C06 | H061 | 179.6° | 180.0° |
C07 | C08 | C24 | H241 | 179.4° | 179.9° |
C06 | C07 | C08 | C24 | 0.7° | 0.0° |
C07 | C06 | C05 | H061 | 180.0° | 180.0° |
C07 | C06 | C05 | C25 | 0.1° | 0.0° |
C07 | C06 | C05 | N04 | 179.6° | 179.7° |
C08 | C24 | C25 | H241 | 180.0° | 180.0° |
C08 | C24 | C25 | C05 | 0.1° | 0.1° |
C24 | C08 | C07 | H071 | 179.3° | 179.9° |
C08 | C24 | C25 | H251 | 179.9° | 179.7° |
C06 | C05 | C25 | C24 | 0.2° | 0.0° |
C06 | C05 | C25 | N04 | 179.5° | 179.7° |
C06 | C05 | N04 | C03 | 5.3° | 35.4° |
C05 | C06 | C07 | H071 | 179.6° | 180.0° |
C06 | C05 | C25 | H251 | 179.8° | 179.7° |
C06 | C05 | N04 | H041 | 174.7° | 144.6° |
C24 | C25 | C05 | H251 | 180.0° | 179.8° |
C24 | C25 | C05 | N04 | 179.8° | 179.7° |
C25 | C05 | N04 | C03 | 175.2° | 144.9° |
C25 | C05 | C06 | H061 | 179.9° | 180.0° |
C05 | C25 | C24 | H241 | 179.9° | 179.9° |
C25 | C05 | N04 | H041 | 4.8° | 35.1° |
C05 | N04 | C03 | O26 | 14.2° | 4.6° |
C05 | N04 | C03 | H041 | 180.0° | 180.0° |
C05 | N04 | C03 | O02 | 166.8° | 175.5° |
N04 | C05 | C06 | H061 | 0.4° | 0.3° |
N04 | C05 | C25 | H251 | 0.3° | 0.0° |
O26 | C03 | N04 | O02 | 179.0° | 179.9° |
O26 | C03 | O02 | C01 | 15.7° | 0.1° |
O26 | C03 | N04 | H041 | 165.8° | 175.4° |
N04 | C03 | O02 | C01 | 165.3° | 180.0° |
C03 | O02 | C01 | H013 | 180.0° | 60.0° |
C03 | O02 | C01 | H011 | 60.0° | 60.0° |
C03 | O02 | C01 | H012 | 60.0° | 180.0° |
O02 | C03 | N04 | H041 | 13.2° | 4.6° |
O02 | C01 | H013 | H011 | 120.0° | 120.0° |
O02 | C01 | H013 | H012 | 120.0° | 120.0° |
O02 | C01 | H011 | H012 | 120.0° | 120.0° |
H162 | C16 | C12 | H121 | 88.9° | 149.0° |
H161 | C16 | C12 | H121 | 33.1° | 26.9° |
H121 | C12 | C11 | H111 | 37.4° | 26.9° |
H111 | C11 | N10 | H101 | 139.8° | 144.3° |
H201 | C20 | C19 | H191 | 0.1° | 0.0° |
H201 | C20 | C21 | H211 | 0.1° | 0.0° |
H013 | C01 | H011 | H012 | 120.0° | 120.0° |
H061 | C06 | C07 | H071 | 0.4° | 0.1° |
H211 | C21 | C22 | H221 | 0.0° | 0.2° |
H241 | C24 | C25 | H251 | 0.1° | 0.3° |