K3Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.44Å | |
C1 | O5 | sing | 1.43Å | 1.42Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
O5 | C5 | sing | 1.43Å | 1.44Å | |
O2 | C2 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
O6 | C6 | sing | 1.43Å | 1.41Å | |
O6 | C8 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C4 | O4 | sing | 1.43Å | 1.46Å | |
O3 | C7 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1 | H2 | sing | 0.97Å | 0.95Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
O2 | H4 | sing | 0.97Å | 0.95Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
O4 | H7 | sing | 0.97Å | 0.95Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O5 | 111.9° | 109.4° |
O1 | C1 | C2 | 114.2° | 109.5° |
O1 | C1 | H1 | 108.6° | 109.5° |
C1 | O1 | H2 | 109.5° | 114.0° |
O5 | C1 | C2 | 105.7° | 109.4° |
C1 | O5 | C5 | 107.1° | 114.1° |
O5 | C1 | H1 | 108.8° | 109.4° |
C1 | C2 | O2 | 107.5° | 109.5° |
C1 | C2 | C3 | 113.6° | 109.2° |
C2 | C1 | H1 | 107.5° | 109.5° |
C1 | C2 | H3 | 108.7° | 109.6° |
O5 | C5 | C6 | 109.3° | 109.5° |
O5 | C5 | C4 | 113.5° | 109.4° |
O5 | C5 | H5 | 108.6° | 109.5° |
O2 | C2 | C3 | 108.0° | 109.5° |
O2 | C2 | H3 | 110.2° | 109.5° |
C2 | O2 | H4 | 109.5° | 114.0° |
C2 | C3 | C4 | 110.4° | 109.0° |
C2 | C3 | O3 | 112.1° | 109.5° |
C3 | C2 | H3 | 108.7° | 109.5° |
C2 | C3 | H8 | 107.9° | 109.5° |
C6 | C5 | C4 | 110.1° | 109.5° |
C5 | C6 | O6 | 108.3° | 109.5° |
C6 | C5 | H5 | 107.7° | 109.5° |
C5 | C6 | H9 | 109.8° | 109.5° |
C5 | C6 | H10 | 109.8° | 109.5° |
C5 | C4 | C3 | 110.2° | 109.2° |
C5 | C4 | O4 | 111.0° | 109.5° |
C4 | C5 | H5 | 107.4° | 109.5° |
C5 | C4 | H6 | 107.8° | 109.5° |
C6 | O6 | C8 | 109.5° | 114.0° |
O6 | C6 | H9 | 109.8° | 109.4° |
O6 | C6 | H10 | 109.7° | 109.5° |
O6 | C8 | H14 | 109.5° | 109.4° |
O6 | C8 | H15 | 109.5° | 109.5° |
O6 | C8 | H16 | 109.4° | 109.5° |
C4 | C3 | O3 | 109.2° | 109.6° |
C3 | C4 | O4 | 111.1° | 109.5° |
C3 | C4 | H6 | 107.9° | 109.6° |
C4 | C3 | H8 | 107.9° | 109.5° |
C3 | O3 | C7 | 115.7° | 114.0° |
O3 | C3 | H8 | 109.1° | 109.6° |
O4 | C4 | H6 | 108.7° | 109.5° |
C4 | O4 | H7 | 109.5° | 114.1° |
O3 | C7 | H11 | 109.5° | 109.5° |
O3 | C7 | H12 | 109.4° | 109.4° |
O3 | C7 | H13 | 109.5° | 109.5° |
H9 | C6 | H10 | 109.5° | 109.5° |
H11 | C7 | H12 | 109.4° | 109.5° |
H11 | C7 | H13 | 109.5° | 109.5° |
H12 | C7 | H13 | 109.5° | 109.4° |
H14 | C8 | H15 | 109.5° | 109.5° |
H14 | C8 | H16 | 109.4° | 109.4° |
H15 | C8 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O5 | C2 | 124.8° | 120.0° |
O1 | C1 | O5 | H1 | 120.0° | 119.9° |
O1 | C1 | C2 | H1 | 120.5° | 120.1° |
O1 | C1 | O5 | C5 | 165.8° | 178.9° |
O1 | C1 | C2 | O2 | 55.0° | 62.5° |
O1 | C1 | C2 | C3 | 174.6° | 177.6° |
O1 | C1 | C2 | H3 | 64.2° | 57.6° |
O5 | C1 | C2 | H1 | 116.1° | 120.0° |
O5 | C1 | C2 | O2 | 178.4° | 177.5° |
O5 | C1 | C2 | C3 | 62.1° | 57.6° |
C1 | O5 | C5 | C6 | 168.2° | 178.9° |
C1 | O5 | C5 | C4 | 68.5° | 61.1° |
O5 | C1 | O1 | H2 | 180.0° | 60.0° |
O5 | C1 | C2 | H3 | 59.1° | 62.3° |
C1 | O5 | C5 | H5 | 50.9° | 58.9° |
C2 | C1 | O5 | C5 | 69.3° | 61.1° |
C1 | C2 | O2 | C3 | 123.0° | 119.7° |
C1 | C2 | O2 | H3 | 118.3° | 120.2° |
C1 | C2 | C3 | H3 | 121.2° | 120.0° |
C1 | C2 | C3 | C4 | 48.0° | 57.0° |
C1 | C2 | C3 | O3 | 170.0° | 176.9° |
C2 | C1 | O1 | H2 | 60.0° | 180.0° |
C1 | C2 | O2 | H4 | 180.0° | 60.0° |
C1 | C2 | C3 | H8 | 69.8° | 62.9° |
O5 | C5 | C6 | C4 | 125.3° | 120.0° |
O5 | C5 | C6 | H5 | 117.9° | 120.0° |
O5 | C5 | C4 | H5 | 120.1° | 120.0° |
O5 | C5 | C6 | O6 | 79.2° | 65.0° |
O5 | C5 | C4 | C3 | 52.8° | 57.6° |
O5 | C5 | C4 | O4 | 176.3° | 177.5° |
C5 | O5 | C1 | H1 | 45.9° | 58.9° |
O5 | C5 | C4 | H6 | 64.7° | 62.4° |
O5 | C5 | C6 | H9 | 161.0° | 175.0° |
O5 | C5 | C6 | H10 | 40.6° | 55.0° |
O2 | C2 | C3 | H3 | 119.6° | 120.2° |
O2 | C2 | C3 | C4 | 167.2° | 176.9° |
O2 | C2 | C3 | O3 | 70.7° | 63.2° |
O2 | C2 | C1 | H1 | 65.5° | 57.5° |
O2 | C2 | C3 | H8 | 49.4° | 57.0° |
C2 | C3 | C4 | C5 | 41.0° | 57.0° |
C2 | C3 | C4 | O3 | 123.7° | 119.9° |
C2 | C3 | C4 | H8 | 117.8° | 119.8° |
C2 | C3 | O3 | H8 | 119.5° | 120.1° |
C2 | C3 | C4 | O4 | 164.5° | 176.9° |
C2 | C3 | O3 | C7 | 86.8° | 90.0° |
C3 | C2 | C1 | H1 | 54.0° | 62.4° |
C3 | C2 | O2 | H4 | 57.0° | 179.7° |
C2 | C3 | C4 | H6 | 76.5° | 63.0° |
C6 | C5 | C4 | H5 | 117.0° | 120.0° |
C5 | C6 | O6 | H9 | 119.8° | 120.0° |
C5 | C6 | O6 | H10 | 119.8° | 120.1° |
C5 | C6 | O6 | C8 | 162.9° | 180.0° |
C6 | C5 | C4 | C3 | 175.6° | 177.6° |
C6 | C5 | C4 | O4 | 60.9° | 62.5° |
C6 | C5 | C4 | H6 | 58.2° | 57.6° |
C5 | C6 | H9 | H10 | 120.6° | 120.1° |
C4 | C5 | C6 | O6 | 155.5° | 175.0° |
C5 | C4 | C3 | O4 | 123.5° | 119.9° |
C5 | C4 | C3 | H6 | 117.5° | 120.0° |
C5 | C4 | C3 | O3 | 164.7° | 176.8° |
C5 | C4 | O4 | H6 | 118.5° | 120.1° |
C5 | C4 | O4 | H7 | 180.0° | 60.0° |
C5 | C4 | C3 | H8 | 76.8° | 62.8° |
C4 | C5 | C6 | H9 | 35.7° | 55.1° |
C4 | C5 | C6 | H10 | 84.7° | 64.9° |
O6 | C6 | C5 | H5 | 38.7° | 55.0° |
O6 | C6 | H9 | H10 | 120.5° | 119.9° |
C6 | O6 | C8 | H14 | 180.0° | 60.1° |
C6 | O6 | C8 | H15 | 60.0° | 59.9° |
C6 | O6 | C8 | H16 | 60.0° | 180.0° |
C8 | O6 | C6 | H9 | 43.1° | 60.0° |
C8 | O6 | C6 | H10 | 77.3° | 59.9° |
O6 | C8 | H14 | H15 | 120.0° | 120.0° |
O6 | C8 | H14 | H16 | 120.0° | 119.9° |
O6 | C8 | H15 | H16 | 120.0° | 120.0° |
C4 | C3 | O3 | H8 | 117.8° | 120.3° |
C3 | C4 | O4 | H6 | 118.5° | 120.2° |
C4 | C3 | O3 | C7 | 150.4° | 150.4° |
C4 | C3 | C2 | H3 | 73.2° | 63.0° |
C3 | C4 | C5 | H5 | 67.3° | 62.4° |
C3 | C4 | O4 | H7 | 57.1° | 179.7° |
O3 | C3 | C4 | O4 | 71.8° | 63.2° |
O3 | C3 | C2 | H3 | 48.9° | 56.9° |
O3 | C3 | C4 | H6 | 47.3° | 56.9° |
C3 | O3 | C7 | H11 | 180.0° | 59.9° |
C3 | O3 | C7 | H12 | 60.0° | 60.1° |
C3 | O3 | C7 | H13 | 60.0° | 180.0° |
O4 | C4 | C5 | H5 | 56.2° | 57.5° |
O4 | C4 | C3 | H8 | 46.7° | 57.1° |
C7 | O3 | C3 | H8 | 32.6° | 30.1° |
O3 | C7 | H11 | H12 | 120.0° | 120.0° |
O3 | C7 | H11 | H13 | 120.0° | 120.0° |
O3 | C7 | H12 | H13 | 120.0° | 119.9° |
H1 | C1 | O1 | H2 | 59.9° | 59.9° |
H1 | C1 | C2 | H3 | 175.2° | 177.7° |
H3 | C2 | O2 | H4 | 61.7° | 60.1° |
H3 | C2 | C3 | H8 | 169.0° | 177.2° |
H5 | C5 | C4 | H6 | 175.2° | 177.6° |
H5 | C5 | C6 | H9 | 81.1° | 64.9° |
H5 | C5 | C6 | H10 | 158.5° | 175.0° |
H6 | C4 | O4 | H7 | 61.5° | 60.1° |
H6 | C4 | C3 | H8 | 165.7° | 177.2° |
H11 | C7 | H12 | H13 | 120.0° | 120.0° |
H14 | C8 | H15 | H16 | 120.0° | 120.0° |