KEM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.53Å | |
C02 | C03 | sing | 1.51Å | 1.54Å | |
C02 | C10 | sing | 1.51Å | 1.51Å | |
C03 | C04 | doub | 1.34Å | 1.33Å | |
C04 | C05 | sing | 1.46Å | 1.53Å | |
C05 | O06 | doub | 1.21Å | 1.17Å | |
C05 | C07 | sing | 1.49Å | 1.55Å | |
C07 | O08 | sing | 1.22Å | 1.39Å | |
C07 | O09 | doub | 1.22Å | 1.17Å | |
C10 | O11 | doub | 1.21Å | 1.17Å | |
C10 | C12 | sing | 1.51Å | 1.57Å | |
C12 | C13 | sing | 1.53Å | 1.58Å | |
C13 | C14 | sing | 1.53Å | 1.57Å | |
C14 | C15 | sing | 1.51Å | 1.60Å | |
C14 | C24 | sing | 1.51Å | 1.51Å | |
C15 | C16 | sing | 1.54Å | 1.54Å | |
C15 | C20 | sing | 1.54Å | 1.58Å | |
C16 | C17 | sing | 1.55Å | 1.54Å | |
C17 | C18 | sing | 1.54Å | 1.53Å | |
C18 | O19 | sing | 1.43Å | 1.19Å | |
C18 | C20 | sing | 1.55Å | 1.52Å | |
C20 | C21 | sing | 1.53Å | 1.55Å | |
C20 | C22 | sing | 1.53Å | 1.51Å | |
C22 | C23 | sing | 1.53Å | 1.51Å | |
C23 | C24 | sing | 1.52Å | 1.50Å | |
C24 | O25 | doub | 1.21Å | 1.16Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C02 | H02 | sing | 1.09Å | 1.10Å | |
C03 | H03 | sing | 1.08Å | 1.08Å | |
C04 | H04 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
O19 | H19 | sing | 0.97Å | 0.95Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H213 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 115.1° | 109.5° |
C01 | C02 | C10 | 113.4° | 109.4° |
C02 | C01 | H011 | 109.5° | 109.4° |
C02 | C01 | H012 | 109.5° | 109.5° |
C02 | C01 | H013 | 109.4° | 109.5° |
C01 | C02 | H02 | 104.4° | 109.5° |
C03 | C02 | C10 | 114.9° | 109.4° |
C02 | C03 | C04 | 117.3° | 120.0° |
C03 | C02 | H02 | 102.4° | 109.5° |
C02 | C03 | H03 | 121.3° | 120.0° |
C02 | C10 | O11 | 114.1° | 120.0° |
C02 | C10 | C12 | 116.0° | 120.0° |
C10 | C02 | H02 | 104.6° | 109.5° |
C03 | C04 | C05 | 123.7° | 120.0° |
C04 | C03 | H03 | 121.3° | 120.0° |
C03 | C04 | H04 | 118.2° | 120.0° |
C04 | C05 | O06 | 117.0° | 120.0° |
C04 | C05 | C07 | 121.4° | 120.0° |
C05 | C04 | H04 | 118.1° | 120.0° |
O06 | C05 | C07 | 121.5° | 120.0° |
C05 | C07 | O08 | 123.8° | 120.0° |
C05 | C07 | O09 | 119.6° | 120.0° |
O08 | C07 | O09 | 111.7° | 119.9° |
O11 | C10 | C12 | 123.6° | 120.0° |
C10 | C12 | C13 | 120.6° | 109.5° |
C10 | C12 | H121 | 105.9° | 109.5° |
C10 | C12 | H122 | 103.3° | 109.5° |
C12 | C13 | C14 | 107.0° | 109.5° |
C13 | C12 | H121 | 105.9° | 109.4° |
C13 | C12 | H122 | 103.3° | 109.5° |
C12 | C13 | H131 | 110.3° | 109.4° |
C12 | C13 | H132 | 110.8° | 109.5° |
C13 | C14 | C15 | 123.7° | 109.2° |
C13 | C14 | C24 | 100.9° | 109.2° |
C14 | C13 | H131 | 110.3° | 109.5° |
C14 | C13 | H132 | 110.9° | 109.4° |
C13 | C14 | H14 | 107.3° | 109.2° |
C15 | C14 | C24 | 112.5° | 110.8° |
C14 | C15 | C16 | 112.0° | 113.2° |
C14 | C15 | C20 | 114.1° | 114.2° |
C15 | C14 | H14 | 94.2° | 109.2° |
C14 | C15 | H15 | 102.1° | 108.8° |
C14 | C24 | C23 | 121.1° | 117.0° |
C14 | C24 | O25 | 119.0° | 121.5° |
C24 | C14 | H14 | 119.7° | 109.2° |
C16 | C15 | C20 | 100.0° | 103.5° |
C15 | C16 | C17 | 107.5° | 103.3° |
C16 | C15 | H15 | 115.7° | 108.6° |
C15 | C16 | H161 | 110.2° | 110.7° |
C15 | C16 | H162 | 110.6° | 110.6° |
C15 | C20 | C18 | 110.2° | 102.7° |
C15 | C20 | C21 | 116.3° | 111.9° |
C15 | C20 | C22 | 110.8° | 111.2° |
C20 | C15 | H15 | 113.6° | 108.3° |
C16 | C17 | C18 | 105.3° | 106.6° |
C17 | C16 | H161 | 110.1° | 110.7° |
C17 | C16 | H162 | 110.6° | 110.6° |
C16 | C17 | H171 | 110.9° | 110.0° |
C16 | C17 | H172 | 111.8° | 110.0° |
C17 | C18 | O19 | 126.8° | 110.1° |
C17 | C18 | C20 | 105.7° | 106.2° |
C18 | C17 | H171 | 110.9° | 110.1° |
C18 | C17 | H172 | 111.8° | 110.0° |
C17 | C18 | H18 | 106.8° | 110.1° |
O19 | C18 | C20 | 121.9° | 110.1° |
O19 | C18 | H18 | 73.6° | 110.1° |
C18 | O19 | H19 | 109.5° | 114.0° |
C18 | C20 | C21 | 107.9° | 112.1° |
C18 | C20 | C22 | 108.1° | 106.2° |
C20 | C18 | H18 | 116.4° | 110.2° |
C21 | C20 | C22 | 103.0° | 112.3° |
C20 | C21 | H211 | 109.5° | 109.5° |
C20 | C21 | H212 | 109.4° | 109.5° |
C20 | C21 | H213 | 109.5° | 109.4° |
C20 | C22 | C23 | 100.9° | 111.0° |
C20 | C22 | H221 | 112.5° | 109.2° |
C20 | C22 | H222 | 114.2° | 109.1° |
C22 | C23 | C24 | 105.7° | 107.6° |
C23 | C22 | H221 | 112.4° | 109.2° |
C23 | C22 | H222 | 114.2° | 109.2° |
C22 | C23 | H231 | 110.7° | 109.8° |
C22 | C23 | H232 | 111.6° | 109.9° |
C23 | C24 | O25 | 118.9° | 121.6° |
C24 | C23 | H231 | 110.7° | 109.8° |
C24 | C23 | H232 | 111.5° | 109.8° |
H011 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.4° |
H012 | C01 | H013 | 109.5° | 109.5° |
H121 | C12 | H122 | 118.7° | 109.5° |
H131 | C13 | H132 | 107.6° | 109.5° |
H161 | C16 | H162 | 107.9° | 110.7° |
H171 | C17 | H172 | 106.3° | 110.1° |
H211 | C21 | H212 | 109.5° | 109.5° |
H211 | C21 | H213 | 109.5° | 109.5° |
H212 | C21 | H213 | 109.5° | 109.5° |
H221 | C22 | H222 | 103.1° | 109.2° |
H231 | C23 | H232 | 106.6° | 109.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C10 | 134.6° | 119.9° |
C01 | C02 | C03 | H02 | 112.6° | 120.0° |
C01 | C02 | C10 | H02 | 113.1° | 120.1° |
C01 | C02 | C03 | C04 | 38.0° | 120.0° |
C01 | C02 | C10 | O11 | 134.7° | 95.0° |
C01 | C02 | C10 | C12 | 18.5° | 85.0° |
C02 | C01 | H011 | H012 | 120.0° | 120.0° |
C02 | C01 | H011 | H013 | 120.0° | 119.9° |
C02 | C01 | H012 | H013 | 120.0° | 120.0° |
C01 | C02 | C03 | H03 | 142.0° | 59.9° |
C03 | C02 | C10 | H02 | 111.5° | 120.0° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 174.7° | 180.0° |
C03 | C02 | C10 | O11 | 0.7° | 25.0° |
C03 | C02 | C10 | C12 | 153.9° | 155.0° |
C03 | C02 | C01 | H011 | 32.8° | 60.1° |
C03 | C02 | C01 | H012 | 152.8° | 59.9° |
C03 | C02 | C01 | H013 | 87.3° | 180.0° |
C02 | C03 | C04 | H04 | 5.3° | 0.1° |
C10 | C02 | C03 | C04 | 96.6° | 120.0° |
C02 | C10 | O11 | C12 | 150.9° | 180.0° |
C02 | C10 | C12 | C13 | 51.0° | 180.0° |
C10 | C02 | C01 | H011 | 102.5° | 180.0° |
C10 | C02 | C01 | H012 | 17.5° | 60.0° |
C10 | C02 | C01 | H013 | 137.4° | 60.1° |
C10 | C02 | C03 | H03 | 83.4° | 60.0° |
C02 | C10 | C12 | H121 | 69.0° | 60.0° |
C02 | C10 | C12 | H122 | 165.5° | 60.0° |
C03 | C04 | C05 | H04 | 180.0° | 179.9° |
C03 | C04 | C05 | O06 | 24.0° | 0.1° |
C03 | C04 | C05 | C07 | 158.1° | 180.0° |
C04 | C03 | C02 | H02 | 150.6° | 0.0° |
C04 | C05 | O06 | C07 | 177.9° | 180.0° |
C04 | C05 | C07 | O08 | 21.3° | 180.0° |
C04 | C05 | C07 | O09 | 132.0° | 0.1° |
C05 | C04 | C03 | H03 | 5.3° | 0.1° |
O06 | C05 | C07 | O08 | 160.9° | 0.0° |
O06 | C05 | C07 | O09 | 45.8° | 180.0° |
O06 | C05 | C04 | H04 | 156.0° | 180.0° |
C05 | C07 | O08 | O09 | 155.1° | 179.9° |
C07 | C05 | C04 | H04 | 21.9° | 0.1° |
O11 | C10 | C12 | C13 | 158.6° | 0.0° |
O11 | C10 | C02 | H02 | 112.2° | 145.0° |
O11 | C10 | C12 | H121 | 81.4° | 120.0° |
O11 | C10 | C12 | H122 | 44.1° | 120.0° |
C10 | C12 | C13 | H121 | 120.0° | 120.0° |
C10 | C12 | C13 | H122 | 114.5° | 120.0° |
C10 | C12 | C13 | C14 | 156.2° | 180.0° |
C12 | C10 | C02 | H02 | 94.6° | 35.0° |
C10 | C12 | H121 | H122 | 115.4° | 120.0° |
C10 | C12 | C13 | H131 | 36.2° | 60.0° |
C10 | C12 | C13 | H132 | 82.9° | 60.0° |
C12 | C13 | C14 | H131 | 120.0° | 120.0° |
C12 | C13 | C14 | H132 | 121.0° | 120.0° |
C12 | C13 | C14 | C15 | 173.4° | 173.3° |
C12 | C13 | C14 | C24 | 60.0° | 65.4° |
C13 | C12 | H121 | H122 | 115.4° | 120.0° |
C12 | C13 | H131 | H132 | 121.0° | 120.0° |
C12 | C13 | C14 | H14 | 66.0° | 53.9° |
C13 | C14 | C15 | C24 | 121.4° | 120.3° |
C13 | C14 | C15 | H14 | 114.0° | 119.4° |
C13 | C14 | C24 | H14 | 117.2° | 119.3° |
C13 | C14 | C15 | C16 | 104.5° | 167.5° |
C13 | C14 | C15 | C20 | 142.8° | 74.4° |
C13 | C14 | C24 | C23 | 147.8° | 70.5° |
C13 | C14 | C24 | O25 | 20.8° | 109.5° |
C14 | C13 | C12 | H121 | 83.8° | 60.0° |
C14 | C13 | C12 | H122 | 41.7° | 60.0° |
C14 | C13 | H131 | H132 | 121.1° | 120.0° |
C13 | C14 | C15 | H15 | 19.8° | 46.6° |
C15 | C14 | C24 | H14 | 109.1° | 120.4° |
C14 | C15 | C16 | C20 | 121.2° | 124.1° |
C14 | C15 | C16 | H15 | 116.4° | 121.0° |
C14 | C15 | C20 | H15 | 116.4° | 121.3° |
C14 | C15 | C16 | C17 | 153.6° | 164.0° |
C14 | C15 | C20 | C18 | 140.5° | 164.6° |
C14 | C15 | C20 | C21 | 96.3° | 75.1° |
C14 | C15 | C20 | C22 | 20.9° | 51.4° |
C15 | C14 | C24 | C23 | 14.1° | 49.8° |
C15 | C14 | C24 | O25 | 154.4° | 130.2° |
C15 | C14 | C13 | H131 | 66.6° | 66.8° |
C15 | C14 | C13 | H132 | 52.5° | 53.2° |
C14 | C15 | C16 | H161 | 86.4° | 77.6° |
C14 | C15 | C16 | H162 | 32.8° | 45.6° |
C24 | C14 | C15 | C16 | 134.0° | 72.2° |
C24 | C14 | C15 | C20 | 21.4° | 45.9° |
C14 | C24 | C23 | C22 | 35.6° | 55.7° |
C14 | C24 | C23 | O25 | 168.5° | 180.0° |
C24 | C14 | C13 | H131 | 60.0° | 54.5° |
C24 | C14 | C13 | H132 | 179.1° | 174.5° |
C24 | C14 | C15 | H15 | 101.6° | 166.9° |
C14 | C24 | C23 | H231 | 84.4° | 63.8° |
C14 | C24 | C23 | H232 | 157.0° | 175.2° |
C16 | C15 | C20 | H15 | 123.9° | 115.2° |
C15 | C16 | C17 | H161 | 120.0° | 118.5° |
C15 | C16 | C17 | H162 | 120.8° | 118.4° |
C15 | C16 | C17 | C18 | 33.3° | 23.0° |
C16 | C15 | C20 | C18 | 20.8° | 41.1° |
C16 | C15 | C20 | C21 | 144.1° | 161.5° |
C16 | C15 | C20 | C22 | 98.8° | 72.1° |
C16 | C15 | C14 | H14 | 9.4° | 48.1° |
C15 | C16 | H161 | H162 | 120.8° | 123.1° |
C15 | C16 | C17 | H171 | 86.7° | 96.3° |
C15 | C16 | C17 | H172 | 154.9° | 142.2° |
C20 | C15 | C16 | C17 | 32.4° | 39.9° |
C15 | C20 | C18 | C17 | 1.6° | 26.5° |
C15 | C20 | C18 | O19 | 153.6° | 92.6° |
C15 | C20 | C18 | C21 | 128.0° | 120.3° |
C15 | C20 | C18 | C22 | 121.3° | 116.8° |
C15 | C20 | C21 | C22 | 121.4° | 125.8° |
C15 | C20 | C22 | C23 | 70.7° | 57.5° |
C20 | C15 | C14 | H14 | 103.3° | 166.2° |
C20 | C15 | C16 | H161 | 152.4° | 158.3° |
C20 | C15 | C16 | H162 | 88.4° | 78.5° |
C15 | C20 | C18 | H18 | 120.0° | 145.8° |
C15 | C20 | C21 | H211 | 104.7° | 47.9° |
C15 | C20 | C21 | H212 | 135.3° | 167.9° |
C15 | C20 | C21 | H213 | 15.3° | 72.2° |
C15 | C20 | C22 | H221 | 169.3° | 178.0° |
C15 | C20 | C22 | H222 | 52.3° | 62.8° |
C16 | C17 | C18 | H171 | 120.0° | 119.3° |
C16 | C17 | C18 | H172 | 121.6° | 119.2° |
C16 | C17 | C18 | O19 | 172.3° | 117.0° |
C16 | C17 | C18 | C20 | 18.7° | 2.2° |
C17 | C16 | C15 | H15 | 90.0° | 75.1° |
C17 | C16 | H161 | H162 | 120.8° | 123.1° |
C16 | C17 | H171 | H172 | 121.7° | 121.4° |
C16 | C17 | C18 | H18 | 105.9° | 121.5° |
C17 | C18 | O19 | C20 | 149.8° | 116.8° |
C17 | C18 | O19 | H18 | 99.0° | 121.6° |
C17 | C18 | C20 | H18 | 118.4° | 119.2° |
C17 | C18 | C20 | C21 | 129.6° | 146.8° |
C17 | C18 | C20 | C22 | 119.6° | 90.3° |
C18 | C17 | C16 | H161 | 153.3° | 141.5° |
C18 | C17 | C16 | H162 | 87.5° | 95.4° |
C18 | C17 | H171 | H172 | 121.7° | 121.4° |
C17 | C18 | O19 | H19 | 16.0° | 61.4° |
O19 | C18 | C20 | H18 | 86.4° | 121.6° |
O19 | C18 | C20 | C21 | 25.6° | 27.6° |
O19 | C18 | C20 | C22 | 85.1° | 150.6° |
O19 | C18 | C17 | H171 | 52.3° | 2.3° |
O19 | C18 | C17 | H172 | 66.1° | 123.8° |
C18 | C20 | C21 | C22 | 114.2° | 119.4° |
C18 | C20 | C22 | C23 | 168.4° | 168.5° |
C18 | C20 | C15 | H15 | 103.1° | 74.1° |
C20 | C18 | C17 | H171 | 101.3° | 121.5° |
C20 | C18 | C17 | H172 | 140.3° | 117.0° |
C20 | C18 | O19 | H19 | 165.7° | 178.2° |
C18 | C20 | C21 | H211 | 19.7° | 66.9° |
C18 | C20 | C21 | H212 | 100.3° | 53.1° |
C18 | C20 | C21 | H213 | 139.7° | 173.1° |
C18 | C20 | C22 | H221 | 48.4° | 71.1° |
C18 | C20 | C22 | H222 | 68.6° | 48.1° |
C21 | C20 | C22 | C23 | 54.4° | 68.7° |
C21 | C20 | C15 | H15 | 20.2° | 46.3° |
C21 | C20 | C18 | H18 | 112.0° | 94.0° |
C20 | C21 | H211 | H212 | 120.0° | 120.0° |
C20 | C21 | H211 | H213 | 120.0° | 120.0° |
C20 | C21 | H212 | H213 | 120.0° | 119.9° |
C21 | C20 | C22 | H221 | 65.6° | 51.7° |
C21 | C20 | C22 | H222 | 177.4° | 170.9° |
C20 | C22 | C23 | H221 | 120.0° | 120.4° |
C20 | C22 | C23 | H222 | 123.0° | 120.3° |
C20 | C22 | C23 | C24 | 77.6° | 57.9° |
C22 | C20 | C15 | H15 | 137.3° | 172.7° |
C22 | C20 | C18 | H18 | 1.3° | 29.0° |
C22 | C20 | C21 | H211 | 133.8° | 173.7° |
C22 | C20 | C21 | H212 | 13.9° | 66.3° |
C22 | C20 | C21 | H213 | 106.1° | 53.6° |
C20 | C22 | H221 | H222 | 123.5° | 119.2° |
C20 | C22 | C23 | H231 | 42.4° | 61.6° |
C20 | C22 | C23 | H232 | 161.0° | 177.4° |
C22 | C23 | C24 | H231 | 120.0° | 119.5° |
C22 | C23 | C24 | H232 | 121.4° | 119.5° |
C22 | C23 | C24 | O25 | 155.9° | 124.3° |
C23 | C22 | H221 | H222 | 123.5° | 119.3° |
C22 | C23 | H231 | H232 | 121.5° | 120.9° |
C23 | C24 | C14 | H14 | 95.0° | 170.1° |
C24 | C23 | C22 | H221 | 162.4° | 178.3° |
C24 | C23 | C22 | H222 | 45.4° | 62.4° |
C24 | C23 | H231 | H232 | 121.5° | 120.9° |
O25 | C24 | C14 | H14 | 96.5° | 9.8° |
O25 | C24 | C23 | H231 | 84.1° | 116.2° |
O25 | C24 | C23 | H232 | 34.4° | 4.8° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |
H011 | C01 | C02 | H02 | 144.2° | 59.9° |
H012 | C01 | C02 | H02 | 95.8° | 179.9° |
H013 | C01 | C02 | H02 | 24.2° | 60.0° |
H02 | C02 | C03 | H03 | 29.5° | 180.0° |
H03 | C03 | C04 | H04 | 174.7° | 180.0° |
H121 | C12 | C13 | H131 | 156.2° | NaN° |
H121 | C12 | C13 | H132 | 37.2° | 60.0° |
H122 | C12 | C13 | H131 | 78.3° | 60.0° |
H122 | C12 | C13 | H132 | 162.6° | 180.0° |
H131 | C13 | C14 | H14 | 174.0° | 173.9° |
H132 | C13 | C14 | H14 | 54.9° | 66.1° |
H14 | C14 | C15 | H15 | 133.8° | 72.7° |
H15 | C15 | C16 | H161 | 30.0° | 43.4° |
H15 | C15 | C16 | H162 | 149.2° | 166.5° |
H161 | C16 | C17 | H171 | 33.3° | 22.2° |
H161 | C16 | C17 | H172 | 85.1° | 99.3° |
H162 | C16 | C17 | H171 | 152.5° | 145.3° |
H162 | C16 | C17 | H172 | 34.1° | 23.8° |
H171 | C17 | C18 | H18 | 134.1° | 119.2° |
H172 | C17 | C18 | H18 | 15.7° | 2.2° |
H18 | C18 | O19 | H19 | 83.0° | 60.1° |
H211 | C21 | H212 | H213 | 120.0° | 120.1° |
H221 | C22 | C23 | H231 | 77.6° | 58.8° |
H221 | C22 | C23 | H232 | 41.0° | 62.2° |
H222 | C22 | C23 | H231 | 165.4° | 178.0° |
H222 | C22 | C23 | H232 | 76.0° | 57.1° |