KY0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.41Å | |
C1 | C | sing | 1.51Å | 1.51Å | |
N1 | C6 | sing | 1.35Å | 1.35Å | |
CL | C14 | sing | 1.74Å | 1.74Å | |
O | C6 | doub | 1.21Å | 1.22Å | |
C6 | C7 | sing | 1.51Å | 1.54Å | |
C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C10 | sing | 1.51Å | 1.53Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | C9 | sing | 1.53Å | 1.53Å | |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.53Å | 1.49Å | |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.08Å | 1.08Å | |
C2 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | N | C4 | 117.3° | 121.7° |
N | C3 | C2 | 123.5° | 120.9° |
N | C3 | H14 | 118.2° | 119.5° |
N | C4 | C5 | 123.6° | 120.7° |
N | C4 | H2 | 118.2° | 119.6° |
C3 | C2 | C1 | 119.6° | 119.3° |
C2 | C3 | H14 | 118.3° | 119.6° |
C3 | C2 | H15 | 120.2° | 120.3° |
C4 | C5 | C1 | 118.6° | 119.0° |
C4 | C5 | N1 | 121.4° | 120.5° |
C5 | C4 | H2 | 118.2° | 119.7° |
C2 | C1 | C5 | 117.4° | 118.4° |
C2 | C1 | C | 120.6° | 120.8° |
C1 | C2 | H15 | 120.2° | 120.4° |
C1 | C5 | N1 | 119.9° | 120.5° |
C5 | C1 | C | 122.0° | 120.8° |
C5 | N1 | C6 | 123.3° | 120.0° |
C5 | N1 | H1 | 118.4° | 120.0° |
C1 | C | H11 | 109.5° | 109.5° |
C1 | C | H12 | 109.5° | 109.4° |
C1 | C | H13 | 109.5° | 109.5° |
N1 | C6 | O | 122.0° | 120.0° |
N1 | C6 | C7 | 117.4° | 119.9° |
C6 | N1 | H1 | 118.4° | 120.0° |
CL | C14 | C15 | 118.8° | 120.0° |
CL | C14 | C13 | 119.3° | 120.0° |
O | C6 | C7 | 120.5° | 120.1° |
C6 | C7 | C10 | 112.2° | 115.5° |
C6 | C7 | C8 | 116.9° | 117.5° |
C6 | C7 | C9 | 115.2° | 117.5° |
C14 | C15 | C10 | 119.6° | 120.0° |
C15 | C14 | C13 | 121.8° | 120.0° |
C14 | C15 | H6 | 120.2° | 120.0° |
C15 | C10 | C7 | 119.8° | 120.0° |
C15 | C10 | C11 | 119.0° | 120.0° |
C10 | C15 | H6 | 120.2° | 120.0° |
C14 | C13 | C12 | 118.6° | 120.0° |
C14 | C13 | H5 | 120.7° | 120.0° |
C10 | C7 | C8 | 122.0° | 117.5° |
C10 | C7 | C9 | 122.4° | 117.5° |
C7 | C10 | C11 | 120.4° | 120.0° |
C8 | C7 | C9 | 58.4° | 60.0° |
C7 | C8 | C9 | 60.8° | 60.0° |
C7 | C8 | H3 | 119.9° | 117.5° |
C7 | C8 | H4 | 119.9° | 117.5° |
C7 | C9 | C8 | 60.8° | 60.0° |
C7 | C9 | H9 | 119.9° | 117.5° |
C7 | C9 | H10 | 119.8° | 117.5° |
C13 | C12 | C11 | 120.2° | 120.0° |
C12 | C13 | H5 | 120.7° | 120.0° |
C13 | C12 | H7 | 119.9° | 120.0° |
C10 | C11 | C12 | 120.7° | 120.0° |
C10 | C11 | H8 | 119.7° | 119.9° |
C9 | C8 | H3 | 119.9° | 117.5° |
C9 | C8 | H4 | 119.9° | 117.5° |
C8 | C9 | H9 | 119.8° | 117.5° |
C8 | C9 | H10 | 119.9° | 117.5° |
C11 | C12 | H7 | 119.9° | 120.0° |
C12 | C11 | H8 | 119.7° | 120.0° |
H3 | C8 | H4 | 109.5° | 115.6° |
H9 | C9 | H10 | 109.5° | 115.5° |
H11 | C | H12 | 109.5° | 109.5° |
H11 | C | H13 | 109.5° | 109.4° |
H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C3 | C2 | H14 | 180.0° | 179.5° |
C3 | N | C4 | C5 | 1.1° | 0.0° |
N | C3 | C2 | C1 | 0.2° | 0.7° |
C3 | N | C4 | H2 | 178.9° | 179.7° |
N | C3 | C2 | H15 | 179.8° | 180.0° |
C4 | N | C3 | C2 | 0.8° | 0.5° |
N | C4 | C5 | H2 | 180.0° | 179.7° |
N | C4 | C5 | C1 | 0.5° | 0.3° |
N | C4 | C5 | N1 | 177.0° | 179.8° |
C4 | N | C3 | H14 | 179.3° | 180.0° |
C3 | C2 | C1 | H15 | 180.0° | 179.2° |
C3 | C2 | C1 | C5 | 0.8° | 0.5° |
C3 | C2 | C1 | C | 177.4° | 179.5° |
C4 | C5 | C1 | C2 | 0.5° | 0.0° |
C4 | C5 | C1 | N1 | 177.5° | 180.0° |
C4 | C5 | C1 | C | 177.7° | 179.9° |
C4 | C5 | N1 | C6 | 82.1° | 24.1° |
C4 | C5 | N1 | H1 | 97.9° | 156.1° |
C2 | C1 | C5 | C | 178.2° | 179.9° |
C2 | C1 | C5 | N1 | 178.0° | 180.0° |
C2 | C1 | C | H11 | 90.9° | 90.0° |
C2 | C1 | C | H12 | 149.1° | 30.1° |
C2 | C1 | C | H13 | 29.1° | 150.0° |
C1 | C2 | C3 | H14 | 179.8° | 179.7° |
C1 | C5 | N1 | C6 | 95.4° | 155.9° |
C1 | C5 | N1 | H1 | 84.6° | 23.8° |
C1 | C5 | C4 | H2 | 179.5° | 179.9° |
C5 | C1 | C | H11 | 90.9° | 90.0° |
C5 | C1 | C | H12 | 29.1° | 150.0° |
C5 | C1 | C | H13 | 149.1° | 30.0° |
C5 | C1 | C2 | H15 | 179.2° | 179.7° |
N1 | C5 | C1 | C | 0.2° | 0.1° |
C5 | N1 | C6 | H1 | 180.0° | 179.7° |
C5 | N1 | C6 | O | 5.4° | 1.2° |
C5 | N1 | C6 | C7 | 174.3° | 178.8° |
N1 | C5 | C4 | H2 | 3.0° | 0.1° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
C1 | C | H11 | H13 | 120.0° | 120.0° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
C | C1 | C2 | H15 | 2.5° | 0.2° |
N1 | C6 | O | C7 | 179.7° | 180.0° |
N1 | C6 | C7 | C10 | 155.4° | 50.2° |
N1 | C6 | C7 | C8 | 7.3° | 95.5° |
N1 | C6 | C7 | C9 | 58.4° | 164.2° |
CL | C14 | C15 | C13 | 178.1° | 179.9° |
CL | C14 | C15 | C10 | 177.8° | 180.0° |
CL | C14 | C13 | C12 | 175.5° | 179.7° |
CL | C14 | C13 | H5 | 4.5° | 0.0° |
CL | C14 | C15 | H6 | 2.3° | 0.0° |
O | C6 | C7 | C10 | 25.0° | 129.8° |
O | C6 | C7 | C8 | 173.0° | 84.4° |
O | C6 | C7 | C9 | 121.3° | 15.8° |
O | C6 | N1 | H1 | 174.7° | 179.1° |
C6 | C7 | C10 | C15 | 77.3° | 126.8° |
C6 | C7 | C10 | C8 | 146.1° | 145.7° |
C6 | C7 | C10 | C9 | 143.5° | 145.6° |
C6 | C7 | C8 | C9 | 104.4° | 107.5° |
C6 | C7 | C10 | C11 | 91.8° | 52.9° |
C7 | C6 | N1 | H1 | 5.7° | 0.9° |
C6 | C7 | C8 | H3 | 5.3° | 0.0° |
C6 | C7 | C8 | H4 | 145.9° | 145.1° |
C6 | C7 | C9 | H9 | 143.1° | 145.0° |
C6 | C7 | C9 | H10 | 2.4° | 0.0° |
C14 | C15 | C10 | H6 | 180.0° | 180.0° |
C14 | C15 | C10 | C7 | 166.3° | 180.0° |
C15 | C14 | C13 | C12 | 2.6° | 0.2° |
C14 | C15 | C10 | C11 | 3.0° | 0.2° |
C15 | C14 | C13 | H5 | 177.4° | 180.0° |
C10 | C15 | C14 | C13 | 0.4° | 0.0° |
C15 | C10 | C7 | C11 | 169.2° | 179.8° |
C15 | C10 | C7 | C8 | 68.8° | 18.9° |
C15 | C10 | C7 | C9 | 139.2° | 87.5° |
C15 | C10 | C11 | C12 | 4.2° | 0.2° |
C15 | C10 | C11 | H8 | 175.8° | 179.8° |
C14 | C13 | C12 | H5 | 180.0° | 179.8° |
C14 | C13 | C12 | C11 | 1.4° | 0.2° |
C13 | C14 | C15 | H6 | 179.6° | 180.0° |
C14 | C13 | C12 | H7 | 178.6° | 179.7° |
C10 | C7 | C8 | C9 | 110.9° | 107.5° |
C7 | C10 | C11 | C12 | 165.1° | 180.0° |
C10 | C7 | C8 | H3 | 139.4° | 145.0° |
C10 | C7 | C8 | H4 | 1.2° | 0.0° |
C7 | C10 | C15 | H6 | 13.7° | 0.0° |
C7 | C10 | C11 | H8 | 14.9° | 0.0° |
C10 | C7 | C9 | H9 | 0.6° | 0.0° |
C10 | C7 | C9 | H10 | 140.1° | 144.9° |
C8 | C7 | C10 | C11 | 122.0° | 161.4° |
C7 | C8 | C9 | H3 | 109.7° | 107.5° |
C7 | C8 | C9 | H4 | 109.7° | 107.5° |
C7 | C8 | H3 | H4 | 144.3° | 145.7° |
C8 | C7 | C9 | H9 | 109.7° | 107.5° |
C8 | C7 | C9 | H10 | 109.7° | 107.5° |
C9 | C7 | C10 | C11 | 51.6° | 92.7° |
C7 | C9 | H9 | H10 | 144.3° | 145.7° |
C13 | C12 | C11 | C10 | 2.0° | 0.0° |
C13 | C12 | C11 | H7 | 180.0° | 180.0° |
C13 | C12 | C11 | H8 | 178.0° | 180.0° |
C10 | C11 | C12 | H8 | 180.0° | 180.0° |
C11 | C10 | C15 | H6 | 177.0° | 179.8° |
C10 | C11 | C12 | H7 | 178.0° | 179.9° |
C9 | C8 | H3 | H4 | 144.3° | 145.7° |
C8 | C9 | H9 | H10 | 144.3° | 145.7° |
C11 | C12 | C13 | H5 | 178.5° | 180.0° |
H3 | C8 | C9 | H9 | 140.6° | 145.0° |
H3 | C8 | C9 | H10 | 0.0° | 0.0° |
H4 | C8 | C9 | H9 | 0.0° | 0.0° |
H4 | C8 | C9 | H10 | 140.6° | 145.1° |
H5 | C13 | C12 | H7 | 1.4° | 0.0° |
H7 | C12 | C11 | H8 | 2.0° | 0.0° |
H11 | C | H12 | H13 | 120.0° | 120.0° |
H14 | C3 | C2 | H15 | 0.2° | 0.5° |