4TE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O14 | C12 | doub | 1.21Å | 1.25Å | |
O09 | C07 | doub | 1.21Å | 1.27Å | |
C12 | O13 | sing | 1.34Å | 1.25Å | |
C12 | C01 | sing | 1.51Å | 1.53Å | |
O10 | C02 | sing | 1.47Å | 1.37Å | |
O10 | C05 | sing | 1.46Å | 1.36Å | |
C07 | O08 | sing | 1.34Å | 1.26Å | |
C07 | C06 | sing | 1.51Å | 1.53Å | |
C02 | C01 | sing | 1.56Å | 1.49Å | |
C02 | C03 | sing | 1.56Å | 1.45Å | |
C05 | C06 | sing | 1.56Å | 1.49Å | |
C05 | C04 | sing | 1.56Å | 1.54Å | |
C01 | C06 | sing | 1.55Å | 1.47Å | |
C03 | C04 | sing | 1.55Å | 1.60Å | |
C03 | C11 | sing | 1.53Å | 1.49Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C02 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.09Å | 1.10Å | |
C04 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
O08 | H8 | sing | 0.97Å | 0.95Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
O13 | H12 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O14 | C12 | O13 | 119.9° | 120.0° |
O14 | C12 | C01 | 118.6° | 120.0° |
O09 | C07 | O08 | 121.5° | 120.0° |
O09 | C07 | C06 | 119.3° | 120.0° |
O13 | C12 | C01 | 121.5° | 120.0° |
C12 | O13 | H12 | 109.5° | 117.0° |
C12 | C01 | C02 | 109.9° | 110.9° |
C12 | C01 | C06 | 116.2° | 110.7° |
C12 | C01 | H1 | 109.5° | 110.7° |
C02 | O10 | C05 | 95.5° | 99.7° |
O10 | C02 | C01 | 102.5° | 101.3° |
O10 | C02 | C03 | 104.7° | 101.2° |
O10 | C02 | H2 | 112.7° | 116.2° |
O10 | C05 | C06 | 103.2° | 101.3° |
O10 | C05 | C04 | 104.9° | 101.3° |
O10 | C05 | H6 | 114.4° | 116.3° |
O08 | C07 | C06 | 119.3° | 120.0° |
C07 | O08 | H8 | 109.5° | 117.0° |
C07 | C06 | C05 | 112.6° | 110.7° |
C07 | C06 | C01 | 113.7° | 110.8° |
C07 | C06 | H7 | 109.5° | 110.8° |
C01 | C02 | C03 | 114.1° | 105.4° |
C02 | C01 | C06 | 100.7° | 102.8° |
C02 | C01 | H1 | 110.0° | 110.7° |
C01 | C02 | H2 | 110.9° | 115.4° |
C02 | C03 | C04 | 99.7° | 102.8° |
C02 | C03 | C11 | 118.8° | 110.7° |
C03 | C02 | H2 | 111.5° | 115.4° |
C02 | C03 | H3 | 110.2° | 110.7° |
C06 | C05 | C04 | 110.3° | 105.3° |
C05 | C06 | C01 | 100.4° | 102.8° |
C06 | C05 | H6 | 112.1° | 115.3° |
C05 | C06 | H7 | 110.0° | 110.7° |
C05 | C04 | C03 | 96.3° | 102.8° |
C05 | C04 | H4 | 112.7° | 110.7° |
C05 | C04 | H5 | 112.6° | 110.9° |
C04 | C05 | H6 | 111.4° | 115.4° |
C06 | C01 | H1 | 110.2° | 110.7° |
C01 | C06 | H7 | 110.3° | 110.8° |
C04 | C03 | C11 | 109.6° | 110.7° |
C04 | C03 | H3 | 108.2° | 110.8° |
C03 | C04 | H4 | 112.7° | 110.7° |
C03 | C04 | H5 | 112.7° | 110.8° |
C11 | C03 | H3 | 109.7° | 110.8° |
C03 | C11 | H9 | 109.5° | 109.5° |
C03 | C11 | H10 | 109.5° | 109.5° |
C03 | C11 | H11 | 109.5° | 109.5° |
H4 | C04 | H5 | 109.5° | 110.7° |
H9 | C11 | H10 | 109.5° | 109.5° |
H9 | C11 | H11 | 109.5° | 109.4° |
H10 | C11 | H11 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O14 | C12 | O13 | C01 | 179.8° | 180.0° |
O14 | C12 | C01 | C02 | 65.4° | 23.7° |
O14 | C12 | C01 | C06 | 48.0° | 89.8° |
O14 | C12 | C01 | H1 | 173.6° | 147.0° |
O14 | C12 | O13 | H12 | 0.0° | 0.0° |
O09 | C07 | O08 | C06 | 179.7° | 179.9° |
O09 | C07 | C06 | C05 | 10.8° | 25.3° |
O09 | C07 | C06 | C01 | 102.5° | 88.1° |
O09 | C07 | C06 | H7 | 133.6° | 148.5° |
O09 | C07 | O08 | H8 | 0.0° | 0.0° |
O13 | C12 | C01 | C02 | 114.8° | 156.4° |
O13 | C12 | C01 | C06 | 131.8° | 90.2° |
O13 | C12 | C01 | H1 | 6.2° | 33.0° |
C12 | C01 | C02 | O10 | 87.2° | 86.0° |
C12 | C01 | C06 | C07 | 2.8° | 0.2° |
C12 | C01 | C02 | C06 | 123.1° | 118.4° |
C12 | C01 | C02 | H1 | 120.7° | 123.3° |
C12 | C01 | C02 | C03 | 160.2° | 168.9° |
C12 | C01 | C06 | C05 | 117.7° | 118.5° |
C12 | C01 | C06 | H1 | 125.3° | 123.2° |
C12 | C01 | C02 | H2 | 33.4° | 40.4° |
C12 | C01 | C06 | H7 | 126.3° | 123.2° |
C01 | C12 | O13 | H12 | 179.8° | 180.0° |
O10 | C02 | C01 | C03 | 112.6° | 105.1° |
O10 | C02 | C01 | H2 | 120.5° | 126.4° |
O10 | C02 | C03 | H2 | 122.2° | 126.4° |
C02 | O10 | C05 | C06 | 57.7° | 54.2° |
C02 | O10 | C05 | C04 | 57.8° | 54.2° |
O10 | C02 | C01 | C06 | 35.9° | 32.4° |
O10 | C02 | C03 | C04 | 38.8° | 32.4° |
O10 | C02 | C03 | C11 | 157.5° | 150.8° |
O10 | C02 | C01 | H1 | 152.2° | 150.7° |
O10 | C02 | C03 | H3 | 74.8° | 85.9° |
C02 | O10 | C05 | H6 | 179.8° | 180.0° |
O10 | C05 | C06 | C07 | 86.4° | 85.9° |
C05 | O10 | C02 | C01 | 58.1° | 54.2° |
C05 | O10 | C02 | C03 | 61.3° | 54.2° |
O10 | C05 | C06 | C04 | 111.6° | 105.1° |
O10 | C05 | C06 | H6 | 123.6° | 126.4° |
O10 | C05 | C04 | H6 | 124.3° | 126.4° |
O10 | C05 | C06 | C01 | 34.9° | 32.4° |
O10 | C05 | C04 | C03 | 33.0° | 32.4° |
C05 | O10 | C02 | H2 | 177.4° | 180.0° |
O10 | C05 | C04 | H4 | 150.8° | 85.9° |
O10 | C05 | C04 | H5 | 84.8° | 150.8° |
O10 | C05 | C06 | H7 | 151.1° | 150.7° |
O08 | C07 | C06 | C05 | 169.5° | 154.8° |
O08 | C07 | C06 | C01 | 77.1° | 91.8° |
O08 | C07 | C06 | H7 | 46.8° | 31.5° |
C07 | C06 | C01 | C02 | 121.4° | 118.3° |
C07 | C06 | C05 | C01 | 121.3° | 118.3° |
C07 | C06 | C05 | H7 | 122.5° | 123.3° |
C07 | C06 | C05 | C04 | 162.0° | 169.0° |
C07 | C06 | C01 | H7 | 123.5° | 123.4° |
C07 | C06 | C01 | H1 | 122.5° | 123.4° |
C07 | C06 | C05 | H6 | 37.3° | 40.5° |
C06 | C07 | O08 | H8 | 179.6° | 179.9° |
C01 | C02 | C03 | H2 | 126.6° | 128.5° |
C02 | C01 | C06 | C05 | 0.9° | 0.0° |
C02 | C01 | C06 | H1 | 116.2° | 118.3° |
C01 | C02 | C03 | C04 | 72.5° | 72.7° |
C01 | C02 | C03 | C11 | 46.2° | 45.6° |
C01 | C02 | C03 | H3 | 173.9° | 168.9° |
C02 | C01 | C06 | H7 | 115.1° | 118.3° |
C02 | C03 | C04 | C05 | 3.4° | 0.0° |
C03 | C02 | C01 | C06 | 76.7° | 72.7° |
C02 | C03 | C04 | C11 | 125.3° | 118.3° |
C02 | C03 | C04 | H3 | 115.1° | 118.3° |
C02 | C03 | C11 | H3 | 127.9° | 123.3° |
C03 | C02 | C01 | H1 | 39.6° | 45.6° |
C02 | C03 | C04 | H4 | 114.4° | 118.3° |
C02 | C03 | C04 | H5 | 121.2° | 118.5° |
C02 | C03 | C11 | H9 | 180.0° | 68.0° |
C02 | C03 | C11 | H10 | 60.0° | 171.9° |
C02 | C03 | C11 | H11 | 60.0° | 52.0° |
C06 | C05 | C04 | H6 | 125.1° | 128.4° |
C05 | C06 | C01 | H7 | 116.1° | 118.3° |
C06 | C05 | C04 | C03 | 77.6° | 72.7° |
C05 | C06 | C01 | H1 | 117.1° | 118.3° |
C06 | C05 | C04 | H4 | 40.2° | 169.0° |
C06 | C05 | C04 | H5 | 164.7° | 45.7° |
C04 | C05 | C06 | C01 | 76.7° | 72.7° |
C05 | C04 | C03 | H4 | 117.8° | 118.3° |
C05 | C04 | C03 | H5 | 117.8° | 118.5° |
C05 | C04 | C03 | C11 | 128.8° | 118.3° |
C05 | C04 | C03 | H3 | 111.7° | 118.3° |
C05 | C04 | H4 | H5 | 126.1° | 123.4° |
C04 | C05 | C06 | H7 | 39.5° | 45.6° |
C06 | C01 | C02 | H2 | 156.4° | 158.8° |
C01 | C06 | C05 | H6 | 158.5° | 158.9° |
C04 | C03 | C11 | H3 | 118.6° | 123.4° |
C04 | C03 | C02 | H2 | 161.0° | 158.8° |
C03 | C04 | H4 | H5 | 126.2° | 123.3° |
C03 | C04 | C05 | H6 | 157.3° | 158.9° |
C04 | C03 | C11 | H9 | 66.5° | 45.3° |
C04 | C03 | C11 | H10 | 173.4° | 74.7° |
C04 | C03 | C11 | H11 | 53.5° | 165.3° |
C11 | C03 | C02 | H2 | 80.3° | 82.9° |
C11 | C03 | C04 | H4 | 11.0° | 123.4° |
C11 | C03 | C04 | H5 | 113.5° | 0.2° |
C03 | C11 | H9 | H10 | 120.0° | 120.0° |
C03 | C11 | H9 | H11 | 120.0° | 120.0° |
C03 | C11 | H10 | H11 | 120.0° | 120.0° |
H1 | C01 | C02 | H2 | 87.3° | 82.9° |
H1 | C01 | C06 | H7 | 1.0° | 0.0° |
H2 | C02 | C03 | H3 | 47.4° | 40.5° |
H3 | C03 | C04 | H4 | 130.5° | 0.0° |
H3 | C03 | C04 | H5 | 6.1° | 123.2° |
H3 | C03 | C11 | H9 | 52.1° | 168.7° |
H3 | C03 | C11 | H10 | 68.0° | 48.7° |
H3 | C03 | C11 | H11 | 172.1° | 71.3° |
H4 | C04 | C05 | H6 | 84.9° | 40.6° |
H5 | C04 | C05 | H6 | 39.5° | 82.7° |
H6 | C05 | C06 | H7 | 85.2° | 82.8° |
H9 | C11 | H10 | H11 | 120.0° | 119.9° |