A6K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C18 | sing | 1.74Å | 1.80Å | |
C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.54Å | |
C14 | C | sing | 1.53Å | 1.57Å | |
C | N | sing | 1.47Å | 1.49Å | |
C | C1 | sing | 1.53Å | 1.52Å | |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C2 | O | doub | 1.21Å | 1.25Å | |
C2 | N1 | sing | 1.35Å | 1.33Å | |
N1 | C7 | sing | 1.47Å | 1.52Å | |
N1 | C3 | sing | 1.47Å | 1.48Å | |
C7 | C6 | sing | 1.54Å | 1.55Å | |
C6 | C4 | sing | 1.55Å | 1.52Å | |
C6 | C8 | sing | 1.51Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | C3 | sing | 1.55Å | 1.51Å | |
C5 | O1 | sing | 1.43Å | 1.43Å | |
C8 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | CL | sing | 1.74Å | 1.78Å | |
C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C | H | sing | 1.09Å | 1.10Å | |
N | HN1 | sing | 1.01Å | 1.00Å | |
N | HN2 | sing | 1.01Å | 1.00Å | |
C1 | H11C | sing | 1.09Å | 1.10Å | |
C1 | H12C | sing | 1.09Å | 1.10Å | |
C7 | H71C | sing | 1.09Å | 1.10Å | |
C7 | H72C | sing | 1.09Å | 1.10Å | |
C3 | H31C | sing | 1.09Å | 1.10Å | |
C3 | H32C | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H51C | sing | 1.09Å | 1.10Å | |
C5 | H52C | sing | 1.09Å | 1.10Å | |
O1 | H1 | sing | 0.97Å | 0.95Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C18 | C17 | 117.9° | 120.0° |
CL1 | C18 | C19 | 118.3° | 120.0° |
C17 | C18 | C19 | 123.7° | 119.9° |
C18 | C17 | C16 | 114.8° | 120.0° |
C18 | C17 | H17 | 122.6° | 120.0° |
C18 | C19 | C20 | 121.2° | 120.0° |
C18 | C19 | H19 | 119.4° | 120.0° |
C17 | C16 | C15 | 120.9° | 120.0° |
C16 | C17 | H17 | 122.6° | 120.0° |
C17 | C16 | H16 | 119.5° | 120.0° |
C16 | C15 | C20 | 121.5° | 120.0° |
C16 | C15 | C14 | 120.1° | 120.0° |
C15 | C16 | H16 | 119.6° | 120.0° |
C19 | C20 | C15 | 117.7° | 120.0° |
C20 | C19 | H19 | 119.4° | 120.0° |
C19 | C20 | H20 | 121.2° | 120.0° |
C20 | C15 | C14 | 118.4° | 120.0° |
C15 | C20 | H20 | 121.2° | 120.0° |
C15 | C14 | C | 113.5° | 109.5° |
C15 | C14 | H141 | 108.5° | 109.5° |
C15 | C14 | H142 | 108.4° | 109.5° |
C14 | C | N | 105.8° | 109.4° |
C14 | C | C1 | 113.5° | 109.5° |
C | C14 | H141 | 108.5° | 109.5° |
C | C14 | H142 | 108.5° | 109.5° |
C14 | C | H | 108.2° | 109.5° |
N | C | C1 | 111.1° | 109.5° |
N | C | H | 109.2° | 109.5° |
C | N | HN1 | 109.5° | 111.1° |
C | N | HN2 | 109.5° | 111.0° |
C | C1 | C2 | 107.7° | 109.5° |
C1 | C | H | 108.8° | 109.4° |
C | C1 | H11C | 109.9° | 109.5° |
C | C1 | H12C | 109.9° | 109.5° |
C1 | C2 | O | 116.8° | 120.0° |
C1 | C2 | N1 | 126.1° | 120.0° |
C2 | C1 | H11C | 109.9° | 109.5° |
C2 | C1 | H12C | 109.9° | 109.5° |
O | C2 | N1 | 117.0° | 120.0° |
C2 | N1 | C7 | 127.8° | 125.7° |
C2 | N1 | C3 | 122.7° | 125.6° |
C7 | N1 | C3 | 109.2° | 108.7° |
N1 | C7 | C6 | 103.4° | 107.3° |
N1 | C7 | H71C | 111.0° | 109.9° |
N1 | C7 | H72C | 111.0° | 109.9° |
N1 | C3 | C4 | 104.4° | 104.7° |
N1 | C3 | H31C | 110.7° | 110.4° |
N1 | C3 | H32C | 110.8° | 110.4° |
C7 | C6 | C4 | 103.9° | 102.9° |
C7 | C6 | C8 | 109.6° | 110.7° |
C6 | C7 | H71C | 110.9° | 109.9° |
C6 | C7 | H72C | 111.0° | 109.9° |
C7 | C6 | H6 | 109.3° | 110.7° |
C4 | C6 | C8 | 114.3° | 110.7° |
C6 | C4 | C5 | 109.9° | 111.0° |
C6 | C4 | C3 | 103.1° | 101.5° |
C4 | C6 | H6 | 109.7° | 110.7° |
C6 | C4 | H4 | 112.0° | 111.0° |
C6 | C8 | C13 | 121.8° | 120.0° |
C6 | C8 | C9 | 116.4° | 120.0° |
C8 | C6 | H6 | 109.8° | 110.8° |
C5 | C4 | C3 | 107.4° | 110.9° |
C4 | C5 | O1 | 115.5° | 109.4° |
C5 | C4 | H4 | 111.9° | 110.9° |
C4 | C5 | H51C | 108.0° | 109.4° |
C4 | C5 | H52C | 108.0° | 109.4° |
C4 | C3 | H31C | 110.7° | 110.5° |
C4 | C3 | H32C | 110.7° | 110.3° |
C3 | C4 | H4 | 112.2° | 111.2° |
O1 | C5 | H51C | 107.9° | 109.5° |
O1 | C5 | H52C | 107.9° | 109.5° |
C5 | O1 | H1 | 109.5° | 114.0° |
C13 | C8 | C9 | 121.7° | 120.0° |
C8 | C13 | C12 | 118.4° | 120.0° |
C8 | C13 | H13 | 120.8° | 120.0° |
C8 | C9 | C10 | 121.0° | 120.0° |
C8 | C9 | H9 | 119.5° | 120.0° |
C13 | C12 | C11 | 116.7° | 120.0° |
C12 | C13 | H13 | 120.8° | 120.0° |
C13 | C12 | H12 | 121.6° | 120.0° |
C12 | C11 | CL | 115.4° | 120.0° |
C12 | C11 | C10 | 128.6° | 120.0° |
C11 | C12 | H12 | 121.7° | 120.0° |
CL | C11 | C10 | 115.9° | 120.0° |
C11 | C10 | C9 | 113.5° | 120.0° |
C11 | C10 | H10 | 123.2° | 120.0° |
C10 | C9 | H9 | 119.5° | 120.0° |
C9 | C10 | H10 | 123.3° | 120.0° |
H141 | C14 | H142 | 109.5° | 109.4° |
HN1 | N | HN2 | 109.4° | 111.0° |
H11C | C1 | H12C | 109.5° | 109.4° |
H71C | C7 | H72C | 109.5° | 110.0° |
H31C | C3 | H32C | 109.5° | 110.4° |
H51C | C5 | H52C | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C18 | C17 | C19 | 175.1° | 179.8° |
CL1 | C18 | C17 | C16 | 179.1° | 180.0° |
CL1 | C18 | C19 | C20 | 179.2° | 180.0° |
CL1 | C18 | C17 | H17 | 0.9° | 0.0° |
CL1 | C18 | C19 | H19 | 0.7° | 0.1° |
C18 | C17 | C16 | H17 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 2.4° | 0.0° |
C17 | C18 | C19 | C20 | 5.7° | 0.2° |
C17 | C18 | C19 | H19 | 174.3° | 179.7° |
C18 | C17 | C16 | H16 | 177.6° | 180.0° |
C19 | C18 | C17 | C16 | 5.8° | 0.2° |
C18 | C19 | C20 | H19 | 180.0° | 179.9° |
C18 | C19 | C20 | C15 | 1.6° | 0.0° |
C19 | C18 | C17 | H17 | 174.1° | 179.8° |
C18 | C19 | C20 | H20 | 178.4° | 180.0° |
C17 | C16 | C15 | H16 | 180.0° | 180.0° |
C17 | C16 | C15 | C20 | 1.3° | 0.2° |
C17 | C16 | C15 | C14 | 178.8° | 180.0° |
C16 | C15 | C20 | C19 | 1.7° | 0.3° |
C16 | C15 | C20 | C14 | 177.6° | 179.8° |
C16 | C15 | C14 | C | 112.2° | 90.0° |
C15 | C16 | C17 | H17 | 177.6° | 180.0° |
C16 | C15 | C20 | H20 | 178.3° | 179.8° |
C16 | C15 | C14 | H141 | 127.2° | 149.9° |
C16 | C15 | C14 | H142 | 8.4° | 30.0° |
C19 | C20 | C15 | H20 | 180.0° | 180.0° |
C19 | C20 | C15 | C14 | 179.3° | 180.0° |
C20 | C15 | C14 | C | 65.5° | 89.7° |
C15 | C20 | C19 | H19 | 178.4° | 180.0° |
C20 | C15 | C16 | H16 | 178.8° | 179.8° |
C20 | C15 | C14 | H141 | 55.1° | 30.3° |
C20 | C15 | C14 | H142 | 173.9° | 150.2° |
C15 | C14 | C | H141 | 120.6° | 120.1° |
C15 | C14 | C | H142 | 120.6° | 120.1° |
C15 | C14 | C | N | 173.8° | 65.0° |
C15 | C14 | C | C1 | 64.0° | 175.0° |
C14 | C15 | C16 | H16 | 1.2° | 0.0° |
C14 | C15 | C20 | H20 | 0.7° | 0.0° |
C15 | C14 | H141 | H142 | 118.2° | 120.0° |
C15 | C14 | C | H | 56.9° | 55.0° |
C14 | C | N | C1 | 123.6° | 120.0° |
C14 | C | N | H | 116.3° | 120.0° |
C14 | C | C1 | H | 120.6° | 120.0° |
C14 | C | C1 | C2 | 94.5° | 175.0° |
C | C14 | H141 | H142 | 118.2° | 119.9° |
C14 | C | N | HN1 | 180.0° | 60.0° |
C14 | C | N | HN2 | 60.0° | 176.0° |
C14 | C | C1 | H11C | 145.8° | 65.0° |
C14 | C | C1 | H12C | 25.3° | 55.0° |
N | C | C1 | H | 120.3° | 120.0° |
N | C | C1 | C2 | 146.4° | 65.0° |
N | C | C14 | H141 | 53.3° | 55.1° |
N | C | C14 | H142 | 65.6° | 174.9° |
C | N | HN1 | HN2 | 120.0° | 124.0° |
N | C | C1 | H11C | 26.7° | 55.0° |
N | C | C1 | H12C | 93.9° | 175.0° |
C | C1 | C2 | H11C | 119.7° | 120.0° |
C | C1 | C2 | H12C | 119.8° | 120.1° |
C | C1 | C2 | O | 54.2° | 0.0° |
C | C1 | C2 | N1 | 129.9° | 180.0° |
C1 | C | C14 | H141 | 175.4° | 64.9° |
C1 | C | C14 | H142 | 56.6° | 54.9° |
C1 | C | N | HN1 | 56.4° | 60.0° |
C1 | C | N | HN2 | 176.4° | 63.9° |
C | C1 | H11C | H12C | 120.8° | 120.0° |
C1 | C2 | O | N1 | 176.3° | 180.0° |
C1 | C2 | N1 | C7 | 178.3° | 180.0° |
C1 | C2 | N1 | C3 | 5.2° | 0.3° |
C2 | C1 | C | H | 26.1° | 55.0° |
C2 | C1 | H11C | H12C | 120.8° | 120.0° |
O | C2 | N1 | C7 | 2.4° | 0.0° |
O | C2 | N1 | C3 | 170.7° | 179.7° |
O | C2 | C1 | H11C | 65.5° | 120.0° |
O | C2 | C1 | H12C | 173.9° | 120.1° |
C2 | N1 | C7 | C3 | 173.9° | 179.7° |
C2 | N1 | C7 | C6 | 169.8° | 179.0° |
C2 | N1 | C3 | C4 | 165.3° | 155.8° |
N1 | C2 | C1 | H11C | 110.4° | 60.0° |
N1 | C2 | C1 | H12C | 10.2° | 59.9° |
C2 | N1 | C7 | H71C | 71.1° | 59.5° |
C2 | N1 | C7 | H72C | 50.8° | 61.6° |
C2 | N1 | C3 | H31C | 75.5° | 85.2° |
C2 | N1 | C3 | H32C | 46.1° | 37.1° |
N1 | C7 | C6 | H71C | 119.0° | 119.4° |
N1 | C7 | C6 | H72C | 119.0° | 119.4° |
N1 | C7 | C6 | C4 | 26.8° | 22.2° |
N1 | C7 | C6 | C8 | 149.3° | 140.5° |
C7 | N1 | C3 | C4 | 20.4° | 24.5° |
N1 | C7 | H71C | H72C | 122.8° | 121.1° |
C7 | N1 | C3 | H31C | 98.7° | 94.5° |
C7 | N1 | C3 | H32C | 139.6° | 143.2° |
N1 | C7 | C6 | H6 | 90.3° | 96.1° |
C3 | N1 | C7 | C6 | 4.0° | 1.3° |
N1 | C3 | C4 | C6 | 37.0° | 37.3° |
N1 | C3 | C4 | C5 | 153.0° | 155.2° |
N1 | C3 | C4 | H31C | 119.2° | 118.9° |
N1 | C3 | C4 | H32C | 119.2° | 118.8° |
C3 | N1 | C7 | H71C | 115.0° | 120.7° |
C3 | N1 | C7 | H72C | 123.1° | 118.2° |
N1 | C3 | H31C | H32C | 122.4° | 122.3° |
N1 | C3 | C4 | H4 | 83.6° | 80.8° |
C7 | C6 | C4 | C8 | 119.4° | 118.4° |
C7 | C6 | C4 | H6 | 116.8° | 118.3° |
C7 | C6 | C8 | H6 | 120.1° | 123.3° |
C7 | C6 | C4 | C5 | 153.9° | 153.6° |
C7 | C6 | C4 | C3 | 39.7° | 35.7° |
C7 | C6 | C8 | C13 | 74.2° | 121.5° |
C7 | C6 | C8 | C9 | 104.1° | 58.8° |
C6 | C7 | H71C | H72C | 122.8° | 121.1° |
C7 | C6 | C4 | H4 | 81.1° | 82.6° |
C4 | C6 | C8 | H6 | 123.8° | 123.2° |
C6 | C4 | C5 | C3 | 111.5° | 112.0° |
C6 | C4 | C5 | H4 | 125.0° | 123.9° |
C6 | C4 | C3 | H4 | 120.7° | 118.1° |
C6 | C4 | C5 | O1 | 55.3° | 175.0° |
C4 | C6 | C8 | C13 | 41.9° | 125.0° |
C4 | C6 | C8 | C9 | 139.8° | 54.6° |
C4 | C6 | C7 | H71C | 92.3° | 97.3° |
C4 | C6 | C7 | H72C | 145.8° | 141.6° |
C6 | C4 | C3 | H31C | 82.1° | 81.6° |
C6 | C4 | C3 | H32C | 156.3° | 156.1° |
C6 | C4 | C5 | H51C | 176.2° | 55.0° |
C6 | C4 | C5 | H52C | 65.5° | 65.1° |
C8 | C6 | C4 | C5 | 86.7° | 88.1° |
C8 | C6 | C4 | C3 | 159.0° | 154.0° |
C6 | C8 | C13 | C9 | 178.2° | 179.7° |
C6 | C8 | C13 | C12 | 180.0° | 180.0° |
C6 | C8 | C9 | C10 | 178.7° | 179.8° |
C8 | C6 | C7 | H71C | 30.3° | 21.1° |
C8 | C6 | C7 | H72C | 91.7° | 100.0° |
C8 | C6 | C4 | H4 | 38.2° | 35.7° |
C6 | C8 | C13 | H13 | 0.1° | 0.0° |
C6 | C8 | C9 | H9 | 1.3° | 0.1° |
C5 | C4 | C3 | H4 | 123.3° | 124.0° |
C4 | C5 | O1 | H51C | 120.9° | 120.0° |
C4 | C5 | O1 | H52C | 120.9° | 119.9° |
C5 | C4 | C3 | H31C | 33.9° | 36.4° |
C5 | C4 | C3 | H32C | 87.7° | 86.0° |
C5 | C4 | C6 | H6 | 37.1° | 35.3° |
C4 | C5 | H51C | H52C | 117.3° | 120.0° |
C4 | C5 | O1 | H1 | 180.0° | 180.0° |
C3 | C4 | C5 | O1 | 56.1° | 73.0° |
C4 | C3 | H31C | H32C | 122.4° | 122.3° |
C3 | C4 | C6 | H6 | 77.1° | 82.7° |
C3 | C4 | C5 | H51C | 64.7° | 167.0° |
C3 | C4 | C5 | H52C | 177.0° | 46.9° |
O1 | C5 | C4 | H4 | 179.6° | 51.1° |
O1 | C5 | H51C | H52C | 117.2° | 120.0° |
C8 | C13 | C12 | H13 | 180.0° | 180.0° |
C8 | C13 | C12 | C11 | 1.3° | 0.0° |
C13 | C8 | C9 | C10 | 3.0° | 0.6° |
C13 | C8 | C6 | H6 | 165.7° | 1.8° |
C13 | C8 | C9 | H9 | 177.0° | 179.7° |
C8 | C13 | C12 | H12 | 178.6° | 179.9° |
C9 | C8 | C13 | C12 | 1.7° | 0.3° |
C8 | C9 | C10 | C11 | 3.6° | 0.6° |
C8 | C9 | C10 | H9 | 180.0° | 179.7° |
C9 | C8 | C6 | H6 | 16.0° | 177.9° |
C9 | C8 | C13 | H13 | 178.3° | 179.7° |
C8 | C9 | C10 | H10 | 176.4° | 179.7° |
C13 | C12 | C11 | H12 | 180.0° | 179.9° |
C13 | C12 | C11 | CL | 178.5° | 180.0° |
C13 | C12 | C11 | C10 | 2.5° | 0.0° |
C12 | C11 | CL | C10 | 176.6° | 179.9° |
C12 | C11 | C10 | C9 | 3.5° | 0.3° |
C11 | C12 | C13 | H13 | 178.7° | 180.0° |
C12 | C11 | C10 | H10 | 176.5° | 180.0° |
CL | C11 | C10 | C9 | 179.6° | 179.8° |
CL | C11 | C12 | H12 | 1.5° | 0.0° |
CL | C11 | C10 | H10 | 0.4° | 0.0° |
C11 | C10 | C9 | H10 | 180.0° | 179.7° |
C11 | C10 | C9 | H9 | 176.4° | 179.8° |
C10 | C11 | C12 | H12 | 177.5° | 179.9° |
H17 | C17 | C16 | H16 | 2.4° | 0.0° |
H19 | C19 | C20 | H20 | 1.6° | 0.0° |
H141 | C14 | C | H | 63.7° | 175.1° |
H142 | C14 | C | H | 177.5° | 65.0° |
H | C | N | HN1 | 63.7° | 180.0° |
H | C | N | HN2 | 56.3° | 56.0° |
H | C | C1 | H11C | 93.6° | 175.0° |
H | C | C1 | H12C | 145.8° | 65.0° |
H71C | C7 | C6 | H6 | 150.7° | 144.4° |
H72C | C7 | C6 | H6 | 28.7° | 23.3° |
H31C | C3 | C4 | H4 | 157.2° | 160.3° |
H32C | C3 | C4 | H4 | 35.6° | 38.0° |
H6 | C6 | C4 | H4 | 162.1° | 159.1° |
H4 | C4 | C5 | H51C | 58.8° | 68.9° |
H4 | C4 | C5 | H52C | 59.5° | 171.1° |
H51C | C5 | O1 | H1 | 59.1° | 60.1° |
H52C | C5 | O1 | H1 | 59.1° | 60.0° |
H13 | C13 | C12 | H12 | 1.3° | 0.1° |
H9 | C9 | C10 | H10 | 3.6° | 0.0° |