A4K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O10 | C10 | doub | 1.21Å | 1.23Å | |
C14 | C12 | sing | 1.53Å | 1.55Å | |
C9 | C10 | sing | 1.47Å | 1.49Å | |
C9 | C8 | doub | 1.33Å | 1.35Å | |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C13 | C8 | sing | 1.51Å | 1.51Å | |
C8 | C7 | sing | 1.50Å | 1.54Å | |
C11 | C12 | sing | 1.54Å | 1.55Å | |
C12 | C7 | sing | 1.53Å | 1.58Å | |
C12 | C15 | sing | 1.53Å | 1.54Å | |
O7 | C7 | sing | 1.43Å | 1.43Å | |
C7 | C5 | sing | 1.47Å | 1.48Å | |
C5 | C4 | trip | 1.17Å | 1.20Å | |
C4 | C3 | sing | 1.43Å | 1.43Å | |
F21 | C6 | sing | 1.40Å | 1.36Å | |
O11 | C1 | doub | 1.22Å | 1.26Å | |
C3 | C6 | sing | 1.51Å | 1.50Å | |
C3 | C2 | doub | 1.35Å | 1.35Å | |
F22 | C6 | sing | 1.40Å | 1.36Å | |
C6 | F20 | sing | 1.40Å | 1.36Å | |
C1 | C2 | sing | 1.42Å | 1.52Å | |
C1 | O12 | sing | 1.35Å | 1.26Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C9 | H2 | sing | 1.08Å | 1.08Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
O12 | H14 | sing | 0.97Å | 0.95Å | |
O7 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O10 | C10 | C9 | 118.4° | 121.1° |
O10 | C10 | C11 | 121.9° | 121.1° |
C14 | C12 | C11 | 108.3° | 109.5° |
C14 | C12 | C7 | 113.0° | 109.5° |
C14 | C12 | C15 | 104.6° | 109.6° |
C12 | C14 | H8 | 109.5° | 109.4° |
C12 | C14 | H9 | 109.5° | 109.5° |
C12 | C14 | H10 | 109.5° | 109.5° |
C10 | C9 | C8 | 121.6° | 120.6° |
C9 | C10 | C11 | 119.6° | 117.8° |
C10 | C9 | H2 | 119.2° | 119.7° |
C9 | C8 | C13 | 119.3° | 118.4° |
C9 | C8 | C7 | 122.5° | 123.2° |
C8 | C9 | H2 | 119.2° | 119.6° |
C10 | C11 | C12 | 113.6° | 107.3° |
C10 | C11 | H3 | 108.4° | 109.9° |
C10 | C11 | H4 | 108.5° | 109.9° |
C13 | C8 | C7 | 118.2° | 118.4° |
C8 | C13 | H5 | 109.5° | 109.5° |
C8 | C13 | H6 | 109.5° | 109.5° |
C8 | C13 | H7 | 109.5° | 109.5° |
C8 | C7 | C12 | 112.4° | 111.1° |
C8 | C7 | O7 | 109.0° | 109.2° |
C8 | C7 | C5 | 106.9° | 109.2° |
C11 | C12 | C7 | 110.5° | 109.0° |
C11 | C12 | C15 | 108.2° | 109.6° |
C12 | C11 | H3 | 108.4° | 109.9° |
C12 | C11 | H4 | 108.4° | 109.9° |
C7 | C12 | C15 | 112.0° | 109.6° |
C12 | C7 | O7 | 109.4° | 109.1° |
C12 | C7 | C5 | 112.7° | 109.1° |
C12 | C15 | H11 | 109.5° | 109.5° |
C12 | C15 | H12 | 109.5° | 109.4° |
C12 | C15 | H13 | 109.5° | 109.5° |
O7 | C7 | C5 | 106.2° | 109.1° |
C7 | O7 | H15 | 109.5° | 114.0° |
C7 | C5 | C4 | 177.6° | 180.0° |
C5 | C4 | C3 | 177.8° | 179.9° |
C4 | C3 | C6 | 115.5° | 120.0° |
C4 | C3 | C2 | 123.5° | 120.0° |
F21 | C6 | C3 | 112.9° | 109.5° |
F21 | C6 | F22 | 106.0° | 109.5° |
F21 | C6 | F20 | 106.5° | 109.5° |
O11 | C1 | C2 | 118.1° | 120.0° |
O11 | C1 | O12 | 129.3° | 120.0° |
C6 | C3 | C2 | 121.1° | 120.0° |
C3 | C6 | F22 | 110.6° | 109.5° |
C3 | C6 | F20 | 114.2° | 109.4° |
C3 | C2 | C1 | 129.9° | 120.0° |
C3 | C2 | H1 | 115.0° | 120.0° |
F22 | C6 | F20 | 106.1° | 109.5° |
C2 | C1 | O12 | 112.6° | 120.0° |
C1 | C2 | H1 | 115.1° | 120.0° |
C1 | O12 | H14 | 109.5° | 114.0° |
H3 | C11 | H4 | 109.5° | 110.0° |
H5 | C13 | H6 | 109.4° | 109.4° |
H5 | C13 | H7 | 109.5° | 109.5° |
H6 | C13 | H7 | 109.5° | 109.4° |
H8 | C14 | H9 | 109.5° | 109.4° |
H8 | C14 | H10 | 109.5° | 109.4° |
H9 | C14 | H10 | 109.4° | 109.5° |
H11 | C15 | H12 | 109.4° | 109.4° |
H11 | C15 | H13 | 109.4° | 109.5° |
H12 | C15 | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O10 | C10 | C9 | C11 | 179.9° | 179.9° |
O10 | C10 | C9 | C8 | 179.7° | 168.5° |
O10 | C10 | C11 | C12 | 154.4° | 138.0° |
O10 | C10 | C9 | H2 | 0.3° | 11.5° |
O10 | C10 | C11 | H3 | 33.8° | 18.6° |
O10 | C10 | C11 | H4 | 85.0° | 102.6° |
C14 | C12 | C11 | C10 | 76.3° | 57.9° |
C14 | C12 | C7 | C8 | 74.2° | 67.1° |
C14 | C12 | C11 | C7 | 124.3° | 119.8° |
C14 | C12 | C11 | C15 | 112.8° | 120.3° |
C14 | C12 | C7 | C15 | 117.8° | 120.3° |
C14 | C12 | C7 | O7 | 47.0° | 53.3° |
C14 | C12 | C7 | C5 | 164.9° | 172.4° |
C14 | C12 | C11 | H3 | 44.3° | 61.6° |
C14 | C12 | C11 | H4 | 163.0° | 177.3° |
C12 | C14 | H8 | H9 | 120.0° | 120.0° |
C12 | C14 | H8 | H10 | 120.0° | 120.0° |
C12 | C14 | H9 | H10 | 120.0° | 120.1° |
C14 | C12 | C15 | H11 | 180.0° | 179.7° |
C14 | C12 | C15 | H12 | 60.0° | 59.8° |
C14 | C12 | C15 | H13 | 60.0° | 60.3° |
C10 | C9 | C8 | H2 | 180.0° | 180.0° |
C10 | C9 | C8 | C13 | 179.9° | 179.3° |
C10 | C9 | C8 | C7 | 0.1° | 0.4° |
C9 | C10 | C11 | C12 | 25.4° | 41.9° |
C9 | C10 | C11 | H3 | 146.1° | 161.3° |
C9 | C10 | C11 | H4 | 95.2° | 77.5° |
C8 | C9 | C10 | C11 | 0.2° | 11.4° |
C9 | C8 | C13 | C7 | 179.9° | 179.7° |
C9 | C8 | C7 | C12 | 24.5° | 21.9° |
C9 | C8 | C7 | O7 | 146.0° | 142.3° |
C9 | C8 | C7 | C5 | 99.6° | 98.5° |
C9 | C8 | C13 | H5 | 180.0° | 90.3° |
C9 | C8 | C13 | H6 | 60.0° | 29.7° |
C9 | C8 | C13 | H7 | 60.0° | 149.7° |
C10 | C11 | C12 | H3 | 120.6° | 119.5° |
C10 | C11 | C12 | H4 | 120.6° | 119.4° |
C10 | C11 | C12 | C7 | 47.9° | 61.9° |
C10 | C11 | C12 | C15 | 170.8° | 178.2° |
C11 | C10 | C9 | H2 | 179.8° | 168.6° |
C10 | C11 | H3 | H4 | 118.1° | 121.1° |
C13 | C8 | C7 | C12 | 155.6° | 157.8° |
C13 | C8 | C7 | O7 | 34.1° | 37.4° |
C13 | C8 | C7 | C5 | 80.3° | 81.8° |
C13 | C8 | C9 | H2 | 0.1° | 0.7° |
C8 | C13 | H5 | H6 | 120.0° | 120.0° |
C8 | C13 | H5 | H7 | 120.0° | 120.1° |
C8 | C13 | H6 | H7 | 120.0° | 120.0° |
C8 | C7 | C12 | C11 | 47.3° | 52.7° |
C8 | C7 | C12 | O7 | 121.2° | 120.4° |
C8 | C7 | C12 | C5 | 120.9° | 120.5° |
C8 | C7 | C12 | C15 | 168.0° | 172.6° |
C8 | C7 | O7 | C5 | 114.8° | 119.2° |
C8 | C7 | C5 | C4 | 121.4° | 57.3° |
C7 | C8 | C9 | H2 | 179.9° | 179.6° |
C7 | C8 | C13 | H5 | 0.1° | 90.0° |
C7 | C8 | C13 | H6 | 119.9° | 150.0° |
C7 | C8 | C13 | H7 | 120.1° | 30.1° |
C8 | C7 | O7 | H15 | 180.0° | 60.0° |
C11 | C12 | C7 | C15 | 120.7° | 119.9° |
C11 | C12 | C7 | O7 | 168.5° | 173.2° |
C11 | C12 | C7 | C5 | 73.5° | 67.7° |
C12 | C11 | H3 | H4 | 118.1° | 121.1° |
C11 | C12 | C14 | H8 | 180.0° | 60.0° |
C11 | C12 | C14 | H9 | 60.0° | 180.0° |
C11 | C12 | C14 | H10 | 60.0° | 59.9° |
C11 | C12 | C15 | H11 | 64.7° | 60.0° |
C11 | C12 | C15 | H12 | 175.3° | 180.0° |
C11 | C12 | C15 | H13 | 55.3° | 60.0° |
C12 | C7 | O7 | C5 | 121.9° | 119.1° |
C12 | C7 | C5 | C4 | 2.6° | 178.9° |
C7 | C12 | C11 | H3 | 168.6° | 178.6° |
C7 | C12 | C11 | H4 | 72.7° | 57.5° |
C7 | C12 | C14 | H8 | 57.2° | 179.5° |
C7 | C12 | C14 | H9 | 62.8° | 60.5° |
C7 | C12 | C14 | H10 | 177.2° | 59.6° |
C7 | C12 | C15 | H11 | 57.3° | 59.5° |
C7 | C12 | C15 | H12 | 62.7° | 60.4° |
C7 | C12 | C15 | H13 | 177.3° | 179.5° |
C12 | C7 | O7 | H15 | 56.7° | 178.3° |
C15 | C12 | C7 | O7 | 70.8° | 67.0° |
C15 | C12 | C7 | C5 | 47.1° | 52.2° |
C15 | C12 | C11 | H3 | 68.5° | 58.7° |
C15 | C12 | C11 | H4 | 50.2° | 62.4° |
C15 | C12 | C14 | H8 | 64.8° | 60.2° |
C15 | C12 | C14 | H9 | 175.2° | 59.7° |
C15 | C12 | C14 | H10 | 55.2° | 179.8° |
C12 | C15 | H11 | H12 | 120.0° | 120.0° |
C12 | C15 | H11 | H13 | 120.0° | 120.0° |
C12 | C15 | H12 | H13 | 120.0° | 120.0° |
O7 | C7 | C5 | C4 | 122.4° | 61.9° |
C7 | C5 | C4 | C3 | 26.5° | 126.1° |
C5 | C7 | O7 | H15 | 65.2° | 59.2° |
C5 | C4 | C3 | C6 | 41.6° | 111.1° |
C5 | C4 | C3 | C2 | 138.1° | 68.9° |
C4 | C3 | C6 | F21 | 42.3° | 60.0° |
C4 | C3 | C6 | C2 | 179.8° | 179.9° |
C4 | C3 | C6 | F22 | 76.3° | 60.0° |
C4 | C3 | C6 | F20 | 164.1° | 180.0° |
C4 | C3 | C2 | C1 | 0.1° | 0.1° |
C4 | C3 | C2 | H1 | 179.9° | 180.0° |
F21 | C6 | C3 | F22 | 118.6° | 120.0° |
F21 | C6 | C3 | F20 | 121.8° | 120.0° |
F21 | C6 | C3 | C2 | 137.9° | 119.9° |
F21 | C6 | F22 | F20 | 113.0° | 120.0° |
O11 | C1 | C2 | C3 | 1.0° | 0.4° |
O11 | C1 | C2 | O12 | 179.8° | 179.7° |
O11 | C1 | C2 | H1 | 179.0° | 179.7° |
O11 | C1 | O12 | H14 | 0.0° | 0.3° |
C3 | C6 | F22 | F20 | 124.3° | 120.0° |
C6 | C3 | C2 | C1 | 179.8° | 180.0° |
C6 | C3 | C2 | H1 | 0.2° | 0.1° |
C2 | C3 | C6 | F22 | 103.5° | 120.1° |
C2 | C3 | C6 | F20 | 16.1° | 0.0° |
C3 | C2 | C1 | H1 | 180.0° | 179.9° |
C3 | C2 | C1 | O12 | 178.9° | 180.0° |
C2 | C1 | O12 | H14 | 179.8° | 180.0° |
O12 | C1 | C2 | H1 | 1.1° | 0.1° |
H5 | C13 | H6 | H7 | 120.0° | 120.0° |
H8 | C14 | H9 | H10 | 120.0° | 119.9° |
H11 | C15 | H12 | H13 | 120.0° | 120.0° |