L4K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C1 | sing | 1.53Å | 1.50Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C4 | C3 | sing | 1.53Å | 1.51Å | |
C4 | C5 | sing | 1.51Å | 1.51Å | |
C1 | C | sing | 1.53Å | 1.47Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | S | sing | 1.76Å | 1.78Å | |
N | S | sing | 1.66Å | 1.59Å | |
O1 | S | doub | 1.42Å | 1.43Å | |
S | O | doub | 1.42Å | 1.45Å | |
N | H1 | sing | 0.97Å | 1.00Å | |
N | H2 | sing | 0.97Å | 1.00Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H13 | sing | 1.09Å | 1.10Å | |
C4 | H14 | sing | 1.09Å | 1.10Å | |
C6 | H15 | sing | 1.08Å | 1.08Å | |
C7 | H16 | sing | 1.08Å | 1.08Å | |
C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 115.4° | 109.5° |
C2 | C1 | C | 110.1° | 109.5° |
C2 | C1 | H6 | 109.3° | 109.4° |
C2 | C1 | H7 | 109.3° | 109.4° |
C1 | C2 | H9 | 108.0° | 109.5° |
C1 | C2 | H10 | 108.0° | 109.5° |
C2 | C3 | C4 | 111.9° | 109.5° |
C3 | C2 | H9 | 108.0° | 109.4° |
C3 | C2 | H10 | 108.0° | 109.4° |
C2 | C3 | H11 | 108.9° | 109.4° |
C2 | C3 | H12 | 108.8° | 109.4° |
C3 | C4 | C5 | 114.2° | 109.5° |
C4 | C3 | H11 | 108.8° | 109.5° |
C4 | C3 | H12 | 108.9° | 109.5° |
C3 | C4 | H13 | 108.3° | 109.4° |
C3 | C4 | H14 | 108.3° | 109.4° |
C4 | C5 | C6 | 120.6° | 120.0° |
C4 | C5 | C10 | 121.3° | 120.0° |
C5 | C4 | H13 | 108.3° | 109.5° |
C5 | C4 | H14 | 108.3° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | C | H4 | 109.4° | 109.5° |
C1 | C | H5 | 109.5° | 109.5° |
C | C1 | H6 | 109.3° | 109.5° |
C | C1 | H7 | 109.3° | 109.5° |
C6 | C5 | C10 | 118.2° | 120.0° |
C5 | C6 | C7 | 121.4° | 120.0° |
C5 | C6 | H15 | 119.3° | 120.0° |
C5 | C10 | C9 | 121.5° | 120.0° |
C5 | C10 | H8 | 119.3° | 120.0° |
C6 | C7 | C8 | 119.4° | 120.0° |
C7 | C6 | H15 | 119.3° | 120.0° |
C6 | C7 | H16 | 120.3° | 120.0° |
C10 | C9 | C8 | 119.4° | 120.0° |
C9 | C10 | H8 | 119.3° | 120.0° |
C10 | C9 | H17 | 120.3° | 120.0° |
C7 | C8 | C9 | 120.1° | 120.0° |
C7 | C8 | S | 120.7° | 120.0° |
C8 | C7 | H16 | 120.3° | 120.0° |
C9 | C8 | S | 119.2° | 120.0° |
C8 | C9 | H17 | 120.3° | 120.0° |
C8 | S | N | 107.1° | 107.2° |
C8 | S | O1 | 105.7° | 106.4° |
C8 | S | O | 105.6° | 106.4° |
N | S | O1 | 110.4° | 106.4° |
N | S | O | 109.9° | 106.4° |
S | N | H1 | 109.5° | 120.1° |
S | N | H2 | 109.5° | 119.9° |
O1 | S | O | 117.5° | 123.1° |
H1 | N | H2 | 109.5° | 120.0° |
H3 | C | H4 | 109.5° | 109.4° |
H3 | C | H5 | 109.4° | 109.5° |
H4 | C | H5 | 109.5° | 109.4° |
H6 | C1 | H7 | 109.5° | 109.5° |
H9 | C2 | H10 | 109.5° | 109.5° |
H11 | C3 | H12 | 109.5° | 109.5° |
H13 | C4 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H9 | 120.9° | 120.0° |
C1 | C2 | C3 | H10 | 120.9° | 120.0° |
C1 | C2 | C3 | C4 | 166.8° | NaN° |
C2 | C1 | C | H6 | 120.1° | 120.0° |
C2 | C1 | C | H7 | 120.1° | 120.0° |
C2 | C1 | C | H3 | 180.0° | 60.0° |
C2 | C1 | C | H4 | 60.0° | 60.0° |
C2 | C1 | C | H5 | 60.0° | 180.0° |
C2 | C1 | H6 | H7 | 119.7° | 120.0° |
C1 | C2 | H9 | H10 | 117.3° | 120.1° |
C1 | C2 | C3 | H11 | 46.5° | 60.0° |
C1 | C2 | C3 | H12 | 72.8° | 60.0° |
C2 | C3 | C4 | H11 | 120.4° | 120.0° |
C2 | C3 | C4 | H12 | 120.4° | 120.0° |
C2 | C3 | C4 | C5 | 178.3° | 180.0° |
C3 | C2 | C1 | C | 60.5° | 180.0° |
C3 | C2 | C1 | H6 | 59.6° | 60.0° |
C3 | C2 | C1 | H7 | 179.4° | 60.0° |
C3 | C2 | H9 | H10 | 117.3° | 120.0° |
C2 | C3 | H11 | H12 | 118.9° | 120.0° |
C2 | C3 | C4 | H13 | 61.0° | 60.0° |
C2 | C3 | C4 | H14 | 57.6° | 60.0° |
C3 | C4 | C5 | H13 | 120.7° | 120.0° |
C3 | C4 | C5 | H14 | 120.7° | 120.0° |
C3 | C4 | C5 | C6 | 67.5° | 90.0° |
C3 | C4 | C5 | C10 | 113.0° | 90.0° |
C4 | C3 | C2 | H9 | 72.3° | 60.0° |
C4 | C3 | C2 | H10 | 46.0° | 60.0° |
C4 | C3 | H11 | H12 | 118.9° | 120.0° |
C3 | C4 | H13 | H14 | 117.8° | 120.0° |
C4 | C5 | C6 | C10 | 179.5° | 180.0° |
C4 | C5 | C6 | C7 | 179.0° | 180.0° |
C4 | C5 | C10 | C9 | 178.6° | 180.0° |
C4 | C5 | C10 | H8 | 1.5° | 0.3° |
C5 | C4 | C3 | H11 | 58.0° | 60.0° |
C5 | C4 | C3 | H12 | 61.3° | 60.0° |
C5 | C4 | H13 | H14 | 117.8° | 120.1° |
C4 | C5 | C6 | H15 | 1.0° | 0.0° |
C1 | C | H3 | H4 | 120.0° | 120.0° |
C1 | C | H3 | H5 | 120.0° | 120.1° |
C1 | C | H4 | H5 | 120.0° | 120.0° |
C | C1 | H6 | H7 | 119.7° | 120.1° |
C | C1 | C2 | H9 | 60.4° | 60.1° |
C | C1 | C2 | H10 | 178.6° | 60.0° |
C5 | C6 | C7 | H15 | 180.0° | 180.0° |
C6 | C5 | C10 | C9 | 1.0° | 0.0° |
C5 | C6 | C7 | C8 | 0.7° | 0.0° |
C6 | C5 | C10 | H8 | 179.0° | 179.7° |
C6 | C5 | C4 | H13 | 171.8° | 30.0° |
C6 | C5 | C4 | H14 | 53.2° | 150.0° |
C5 | C6 | C7 | H16 | 179.3° | 180.0° |
C10 | C5 | C6 | C7 | 0.5° | 0.0° |
C5 | C10 | C9 | H8 | 180.0° | 179.7° |
C5 | C10 | C9 | C8 | 0.2° | 0.0° |
C10 | C5 | C4 | H13 | 7.7° | 150.0° |
C10 | C5 | C4 | H14 | 126.3° | 30.0° |
C10 | C5 | C6 | H15 | 179.5° | 180.0° |
C5 | C10 | C9 | H17 | 179.8° | 179.7° |
C6 | C7 | C8 | H16 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 1.5° | 0.0° |
C6 | C7 | C8 | S | 179.6° | 180.0° |
C10 | C9 | C8 | C7 | 1.0° | 0.0° |
C10 | C9 | C8 | H17 | 180.0° | 179.8° |
C10 | C9 | C8 | S | 180.0° | 180.0° |
C7 | C8 | C9 | S | 179.0° | 179.9° |
C7 | C8 | S | N | 45.8° | 90.0° |
C7 | C8 | S | O1 | 163.6° | 23.5° |
C7 | C8 | S | O | 71.2° | 156.4° |
C8 | C7 | C6 | H15 | 179.3° | 180.0° |
C7 | C8 | C9 | H17 | 178.9° | 179.8° |
C9 | C8 | S | N | 135.2° | 90.0° |
C9 | C8 | S | O1 | 17.5° | 156.4° |
C9 | C8 | S | O | 107.7° | 23.5° |
C8 | C9 | C10 | H8 | 179.8° | 179.7° |
C9 | C8 | C7 | H16 | 178.5° | 179.9° |
C8 | S | N | O1 | 114.6° | 113.6° |
C8 | S | N | O | 114.2° | 113.5° |
C8 | S | O1 | O | 117.4° | 123.0° |
C8 | S | N | H1 | 180.0° | 150.0° |
C8 | S | N | H2 | 60.0° | 30.3° |
S | C8 | C7 | H16 | 0.4° | 0.0° |
S | C8 | C9 | H17 | 0.0° | 0.3° |
N | S | O1 | O | 127.0° | 122.9° |
S | N | H1 | H2 | 120.0° | 179.7° |
O1 | S | N | H1 | 65.4° | 96.4° |
O1 | S | N | H2 | 54.6° | 83.3° |
O | S | N | H1 | 65.7° | 36.5° |
O | S | N | H2 | 174.2° | 143.8° |
H3 | C | H4 | H5 | 120.0° | 120.0° |
H3 | C | C1 | H6 | 59.9° | 60.0° |
H3 | C | C1 | H7 | 59.9° | 179.9° |
H4 | C | C1 | H6 | 179.9° | 180.0° |
H4 | C | C1 | H7 | 60.1° | 60.0° |
H5 | C | C1 | H6 | 60.1° | 60.1° |
H5 | C | C1 | H7 | 179.9° | 60.0° |
H6 | C1 | C2 | H9 | 179.5° | 180.0° |
H6 | C1 | C2 | H10 | 61.3° | 60.0° |
H7 | C1 | C2 | H9 | 59.7° | 60.0° |
H7 | C1 | C2 | H10 | 58.5° | 180.0° |
H8 | C10 | C9 | H17 | 0.2° | 0.1° |
H9 | C2 | C3 | H11 | 167.4° | 180.0° |
H9 | C2 | C3 | H12 | 48.1° | 60.0° |
H10 | C2 | C3 | H11 | 74.4° | 60.0° |
H10 | C2 | C3 | H12 | 166.3° | NaN° |
H11 | C3 | C4 | H13 | 178.7° | 180.0° |
H11 | C3 | C4 | H14 | 62.7° | 60.0° |
H12 | C3 | C4 | H13 | 59.4° | 60.0° |
H12 | C3 | C4 | H14 | 178.0° | 180.0° |
H15 | C6 | C7 | H16 | 0.7° | 0.1° |