XGE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | C08 | sing | 1.43Å | 1.43Å | |
C10 | C08 | sing | 1.53Å | 1.53Å | |
C08 | C09 | sing | 1.53Å | 1.52Å | |
C08 | C05 | sing | 1.53Å | 1.56Å | |
C04 | C05 | sing | 1.53Å | 1.63Å | |
C04 | C03 | sing | 1.53Å | 1.45Å | |
C05 | C06 | sing | 1.53Å | 1.40Å | |
C03 | C02 | sing | 1.50Å | 1.59Å | |
C06 | C07 | sing | 1.50Å | 1.65Å | |
C02 | C07 | doub | 1.29Å | 1.45Å | |
C02 | C01 | sing | 1.51Å | 1.54Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.08Å | 1.08Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C09 | H13 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | sing | 1.09Å | 1.10Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
O11 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | C08 | C10 | 107.9° | 109.5° |
O11 | C08 | C09 | 108.8° | 109.4° |
O11 | C08 | C05 | 110.9° | 109.5° |
C08 | O11 | H18 | 109.5° | 113.9° |
C10 | C08 | C09 | 108.3° | 109.5° |
C10 | C08 | C05 | 111.2° | 109.5° |
C08 | C10 | H15 | 109.5° | 109.5° |
C08 | C10 | H16 | 109.4° | 109.5° |
C08 | C10 | H17 | 109.5° | 109.5° |
C09 | C08 | C05 | 109.6° | 109.4° |
C08 | C09 | H12 | 109.5° | 109.5° |
C08 | C09 | H13 | 109.5° | 109.4° |
C08 | C09 | H14 | 109.5° | 109.5° |
C08 | C05 | C04 | 110.1° | 109.6° |
C08 | C05 | C06 | 113.1° | 109.6° |
C08 | C05 | H8 | 107.9° | 109.8° |
C05 | C04 | C03 | 111.9° | 108.4° |
C04 | C05 | C06 | 108.0° | 108.4° |
C05 | C04 | H6 | 108.9° | 109.6° |
C05 | C04 | H7 | 108.8° | 109.7° |
C04 | C05 | H8 | 107.2° | 109.6° |
C04 | C03 | C02 | 117.0° | 110.2° |
C04 | C03 | H4 | 107.5° | 109.4° |
C04 | C03 | H5 | 107.5° | 109.3° |
C03 | C04 | H6 | 108.9° | 109.6° |
C03 | C04 | H7 | 108.9° | 109.7° |
C05 | C06 | C07 | 115.0° | 110.1° |
C06 | C05 | H8 | 110.2° | 109.7° |
C05 | C06 | H9 | 108.1° | 109.4° |
C05 | C06 | H10 | 108.1° | 109.4° |
C03 | C02 | C07 | 119.5° | 124.1° |
C03 | C02 | C01 | 120.1° | 118.0° |
C02 | C03 | H4 | 107.6° | 109.4° |
C02 | C03 | H5 | 107.6° | 109.4° |
C06 | C07 | C02 | 116.5° | 124.1° |
C07 | C06 | H9 | 108.1° | 109.4° |
C07 | C06 | H10 | 108.1° | 109.3° |
C06 | C07 | H11 | 121.7° | 117.9° |
C07 | C02 | C01 | 120.3° | 117.9° |
C02 | C07 | H11 | 121.8° | 118.0° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.4° | 109.5° |
H4 | C03 | H5 | 109.5° | 109.3° |
H6 | C04 | H7 | 109.5° | 109.8° |
H9 | C06 | H10 | 109.5° | 109.2° |
H12 | C09 | H13 | 109.5° | 109.4° |
H12 | C09 | H14 | 109.4° | 109.5° |
H13 | C09 | H14 | 109.5° | 109.4° |
H15 | C10 | H16 | 109.4° | 109.5° |
H15 | C10 | H17 | 109.4° | 109.4° |
H16 | C10 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | C08 | C10 | C09 | 117.6° | 120.0° |
O11 | C08 | C10 | C05 | 121.9° | 120.0° |
O11 | C08 | C09 | C05 | 121.5° | 119.9° |
O11 | C08 | C05 | C04 | 49.0° | 65.0° |
O11 | C08 | C05 | C06 | 170.0° | 176.0° |
O11 | C08 | C05 | H8 | 67.7° | 55.5° |
O11 | C08 | C09 | H12 | 180.0° | 180.0° |
O11 | C08 | C09 | H13 | 60.0° | 60.1° |
O11 | C08 | C09 | H14 | 60.0° | 59.9° |
O11 | C08 | C10 | H15 | 180.0° | 180.0° |
O11 | C08 | C10 | H16 | 60.0° | 60.0° |
O11 | C08 | C10 | H17 | 60.0° | 60.0° |
C10 | C08 | C09 | C05 | 121.5° | 120.0° |
C10 | C08 | C05 | C04 | 71.1° | 55.0° |
C10 | C08 | C05 | C06 | 49.9° | 63.9° |
C10 | C08 | C05 | H8 | 172.1° | 175.5° |
C10 | C08 | C09 | H12 | 62.9° | 60.0° |
C10 | C08 | C09 | H13 | 57.1° | 60.0° |
C10 | C08 | C09 | H14 | 177.1° | 180.0° |
C08 | C10 | H15 | H16 | 120.0° | 120.0° |
C08 | C10 | H15 | H17 | 120.0° | 120.0° |
C08 | C10 | H16 | H17 | 120.0° | 120.0° |
C10 | C08 | O11 | H18 | 180.0° | 60.0° |
C09 | C08 | C05 | C04 | 169.2° | 175.0° |
C09 | C08 | C05 | C06 | 69.8° | 56.1° |
C09 | C08 | C05 | H8 | 52.5° | 64.5° |
C08 | C09 | H12 | H13 | 120.0° | 120.0° |
C08 | C09 | H12 | H14 | 120.0° | 120.1° |
C08 | C09 | H13 | H14 | 120.0° | 120.1° |
C09 | C08 | C10 | H15 | 62.4° | 60.0° |
C09 | C08 | C10 | H16 | 177.6° | 180.0° |
C09 | C08 | C10 | H17 | 57.6° | 60.0° |
C09 | C08 | O11 | H18 | 62.7° | 180.0° |
C08 | C05 | C04 | C06 | 124.0° | 119.7° |
C08 | C05 | C04 | H8 | 117.2° | 120.6° |
C08 | C05 | C04 | C03 | 171.9° | 172.9° |
C08 | C05 | C06 | H8 | 121.0° | 120.7° |
C08 | C05 | C06 | C07 | 178.4° | 169.1° |
C08 | C05 | C04 | H6 | 51.5° | 67.4° |
C08 | C05 | C04 | H7 | 67.8° | 53.2° |
C08 | C05 | C06 | H9 | 57.6° | 48.9° |
C08 | C05 | C06 | H10 | 60.8° | 70.7° |
C05 | C08 | C09 | H12 | 58.5° | 60.0° |
C05 | C08 | C09 | H13 | 178.6° | 180.0° |
C05 | C08 | C09 | H14 | 61.4° | 60.0° |
C05 | C08 | C10 | H15 | 58.1° | 60.0° |
C05 | C08 | C10 | H16 | 61.9° | 60.0° |
C05 | C08 | C10 | H17 | 178.0° | 180.0° |
C05 | C08 | O11 | H18 | 57.9° | 60.1° |
C05 | C04 | C03 | H6 | 120.4° | 119.7° |
C05 | C04 | C03 | H7 | 120.4° | 119.7° |
C04 | C05 | C06 | H8 | 116.9° | 119.7° |
C05 | C04 | C03 | C02 | 39.4° | 49.4° |
C04 | C05 | C06 | C07 | 56.2° | 49.5° |
C05 | C04 | C03 | H4 | 81.7° | 169.7° |
C05 | C04 | C03 | H5 | 160.5° | 70.7° |
C05 | C04 | H6 | H7 | 118.9° | 120.5° |
C04 | C05 | C06 | H9 | 64.6° | 70.8° |
C04 | C05 | C06 | H10 | 177.0° | 169.6° |
C03 | C04 | C05 | C06 | 64.1° | 67.4° |
C04 | C03 | C02 | H4 | 121.1° | 120.2° |
C04 | C03 | C02 | H5 | 121.1° | 120.1° |
C04 | C03 | C02 | C07 | 10.6° | 17.2° |
C04 | C03 | C02 | C01 | 171.4° | 163.2° |
C04 | C03 | H4 | H5 | 116.6° | 119.6° |
C03 | C04 | H6 | H7 | 118.9° | 120.5° |
C03 | C04 | C05 | H8 | 54.7° | 52.3° |
C05 | C06 | C07 | H9 | 120.8° | 120.2° |
C05 | C06 | C07 | H10 | 120.8° | 120.2° |
C05 | C06 | C07 | C02 | 28.3° | 17.2° |
C06 | C05 | C04 | H6 | 175.5° | 52.2° |
C06 | C05 | C04 | H7 | 56.3° | 172.8° |
C05 | C06 | H9 | H10 | 117.5° | 119.7° |
C05 | C06 | C07 | H11 | 151.7° | 162.5° |
C03 | C02 | C07 | C06 | 2.1° | 0.5° |
C03 | C02 | C07 | C01 | 178.0° | 179.7° |
C03 | C02 | C01 | H1 | 180.0° | 179.7° |
C03 | C02 | C01 | H2 | 60.0° | 59.7° |
C03 | C02 | C01 | H3 | 60.0° | 60.3° |
C02 | C03 | H4 | H5 | 116.6° | 119.7° |
C02 | C03 | C04 | H6 | 159.8° | 70.3° |
C02 | C03 | C04 | H7 | 80.9° | 169.1° |
C03 | C02 | C07 | H11 | 177.9° | 179.2° |
C06 | C07 | C02 | H11 | 180.0° | 179.7° |
C06 | C07 | C02 | C01 | 179.9° | 179.8° |
C07 | C06 | C05 | H8 | 60.7° | 70.2° |
C07 | C06 | H9 | H10 | 117.5° | 119.6° |
C07 | C02 | C01 | H1 | 2.0° | 0.0° |
C07 | C02 | C01 | H2 | 118.1° | 120.0° |
C07 | C02 | C01 | H3 | 122.0° | 120.0° |
C07 | C02 | C03 | H4 | 110.5° | 137.4° |
C07 | C02 | C03 | H5 | 131.6° | 102.9° |
C02 | C07 | C06 | H9 | 92.5° | 103.0° |
C02 | C07 | C06 | H10 | 149.1° | 137.4° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | C03 | H4 | 67.5° | 43.0° |
C01 | C02 | C03 | H5 | 50.3° | 76.7° |
C01 | C02 | C07 | H11 | 0.1° | 0.5° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H4 | C03 | C04 | H6 | 38.7° | 50.0° |
H4 | C03 | C04 | H7 | 158.0° | 70.6° |
H5 | C03 | C04 | H6 | 79.2° | 169.6° |
H5 | C03 | C04 | H7 | 40.1° | 49.0° |
H6 | C04 | C05 | H8 | 65.7° | 171.9° |
H7 | C04 | C05 | H8 | 175.1° | 67.4° |
H8 | C05 | C06 | H9 | 178.5° | 169.5° |
H8 | C05 | C06 | H10 | 60.1° | 50.0° |
H9 | C06 | C07 | H11 | 87.5° | 77.2° |
H10 | C06 | C07 | H11 | 30.9° | 42.3° |
H12 | C09 | H13 | H14 | 120.0° | 120.0° |
H15 | C10 | H16 | H17 | 120.0° | 120.0° |