KYY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F | C14 | sing | 1.35Å | 1.35Å | |
N4 | N3 | sing | 1.41Å | 1.35Å | Aromatic |
N4 | C13 | sing | 1.36Å | 1.34Å | Aromatic |
N3 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C15 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.48Å | 1.47Å | |
C13 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
N2 | N1 | sing | 1.28Å | 1.36Å | Aromatic |
C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.45Å | |
C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
O1 | C6 | sing | 1.36Å | 1.26Å | |
C8 | C7 | sing | 1.51Å | 1.33Å | |
C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | doub | 1.34Å | 1.46Å | Aromatic |
C6 | C5 | sing | 1.47Å | 1.47Å | Aromatic |
C7 | O2 | sing | 1.35Å | 1.38Å | Aromatic |
O2 | C16 | sing | 1.35Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C | sing | 1.47Å | 1.50Å | |
N | C | sing | 1.35Å | 1.34Å | |
C | O | doub | 1.22Å | 1.24Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.08Å | 1.08Å | |
C3 | H7 | sing | 1.08Å | 1.08Å | |
C4 | H8 | sing | 1.08Å | 1.08Å | |
N4 | H9 | sing | 0.97Å | 1.00Å | |
C15 | H10 | sing | 1.08Å | 1.08Å | |
N | H11 | sing | 0.97Å | 1.00Å | |
N | H12 | sing | 0.97Å | 1.00Å | |
O1 | H3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F | C14 | C15 | 117.4° | 120.1° |
F | C14 | C12 | 119.2° | 120.1° |
N3 | N4 | C13 | 108.9° | 105.2° |
N4 | N3 | N2 | 106.2° | 106.9° |
N3 | N4 | H9 | 125.5° | 127.4° |
N4 | C13 | C12 | 125.3° | 126.5° |
N4 | C13 | N1 | 108.0° | 107.0° |
C13 | N4 | H9 | 125.5° | 127.4° |
N3 | N2 | N1 | 110.8° | 110.4° |
C15 | C14 | C12 | 123.4° | 119.8° |
C14 | C15 | C9 | 119.2° | 120.2° |
C14 | C15 | H10 | 120.4° | 119.9° |
C14 | C12 | C13 | 124.7° | 120.1° |
C14 | C12 | C11 | 116.8° | 119.7° |
C15 | C9 | C8 | 114.7° | 119.9° |
C15 | C9 | C10 | 118.8° | 120.2° |
C9 | C15 | H10 | 120.4° | 119.9° |
C12 | C13 | N1 | 126.7° | 126.5° |
C13 | C12 | C11 | 118.4° | 120.2° |
C13 | N1 | N2 | 106.0° | 110.5° |
C12 | C11 | C10 | 121.0° | 119.9° |
C12 | C11 | H2 | 119.5° | 120.1° |
C8 | C9 | C10 | 126.5° | 119.8° |
C9 | C8 | C7 | 131.1° | 109.5° |
C9 | C8 | H4 | 103.8° | 109.5° |
C9 | C8 | H5 | 103.8° | 109.5° |
C9 | C10 | C11 | 120.9° | 120.2° |
C9 | C10 | H1 | 119.6° | 119.9° |
O1 | C6 | C7 | 126.6° | 127.0° |
O1 | C6 | C5 | 129.4° | 126.9° |
C6 | O1 | H3 | 109.5° | 114.0° |
C8 | C7 | C6 | 126.3° | 125.0° |
C8 | C7 | O2 | 124.1° | 125.0° |
C7 | C8 | H4 | 103.8° | 109.5° |
C7 | C8 | H5 | 103.8° | 109.5° |
C11 | C10 | H1 | 119.6° | 119.9° |
C10 | C11 | H2 | 119.5° | 120.1° |
C7 | C6 | C5 | 104.0° | 106.1° |
C6 | C7 | O2 | 109.5° | 110.1° |
C6 | C5 | C4 | 132.6° | 134.2° |
C6 | C5 | C16 | 107.2° | 105.5° |
C7 | O2 | C16 | 108.4° | 110.9° |
O2 | C16 | C5 | 110.9° | 107.4° |
O2 | C16 | C1 | 127.9° | 133.4° |
C4 | C5 | C16 | 119.9° | 120.2° |
C5 | C4 | C3 | 119.5° | 119.9° |
C5 | C4 | H8 | 120.2° | 120.0° |
C5 | C16 | C1 | 121.2° | 119.2° |
C4 | C3 | C2 | 120.5° | 120.5° |
C4 | C3 | H7 | 119.7° | 119.8° |
C3 | C4 | H8 | 120.2° | 120.0° |
C16 | C1 | C2 | 118.1° | 119.6° |
C16 | C1 | C | 124.2° | 120.2° |
C3 | C2 | C1 | 120.7° | 120.5° |
C3 | C2 | H6 | 119.6° | 119.8° |
C2 | C3 | H7 | 119.8° | 119.7° |
C2 | C1 | C | 117.6° | 120.2° |
C1 | C2 | H6 | 119.7° | 119.7° |
C1 | C | N | 118.3° | 120.1° |
C1 | C | O | 119.5° | 120.0° |
N | C | O | 122.2° | 119.9° |
C | N | H11 | 120.0° | 120.0° |
C | N | H12 | 120.0° | 120.0° |
H4 | C8 | H5 | 109.5° | 109.4° |
H11 | N | H12 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F | C14 | C15 | C12 | 179.5° | 179.7° |
F | C14 | C15 | C9 | 179.5° | 179.9° |
F | C14 | C12 | C13 | 0.8° | 0.3° |
F | C14 | C12 | C11 | 180.0° | 179.7° |
F | C14 | C15 | H10 | 0.5° | 0.3° |
N3 | N4 | C13 | H9 | 180.0° | 179.9° |
N3 | N4 | C13 | C12 | 178.1° | 180.0° |
N3 | N4 | C13 | N1 | 0.2° | 0.3° |
N4 | N3 | N2 | N1 | 0.1° | 0.3° |
C13 | N4 | N3 | N2 | 0.1° | 0.0° |
N4 | C13 | C12 | C14 | 0.3° | 0.3° |
N4 | C13 | C12 | N1 | 178.0° | 179.7° |
N4 | C13 | N1 | N2 | 0.3° | 0.5° |
N4 | C13 | C12 | C11 | 178.9° | 179.7° |
N3 | N2 | N1 | C13 | 0.2° | 0.5° |
N2 | N3 | N4 | H9 | 179.9° | 179.9° |
C14 | C15 | C9 | H10 | 180.0° | 179.8° |
C15 | C14 | C12 | C13 | 178.7° | 179.9° |
C15 | C14 | C12 | C11 | 0.4° | 0.0° |
C14 | C15 | C9 | C8 | 179.9° | 180.0° |
C14 | C15 | C9 | C10 | 0.6° | 0.5° |
C12 | C14 | C15 | C9 | 0.1° | 0.3° |
C14 | C12 | C13 | C11 | 179.1° | 179.9° |
C14 | C12 | C13 | N1 | 178.3° | 180.0° |
C14 | C12 | C11 | C10 | 0.4° | 0.0° |
C14 | C12 | C11 | H2 | 179.5° | 180.0° |
C12 | C14 | C15 | H10 | 179.9° | 180.0° |
C15 | C9 | C8 | C10 | 179.3° | 179.5° |
C15 | C9 | C8 | C7 | 175.8° | 90.0° |
C15 | C9 | C10 | C11 | 0.6° | 0.5° |
C15 | C9 | C10 | H1 | 179.4° | 179.7° |
C15 | C9 | C8 | H4 | 61.5° | 30.0° |
C15 | C9 | C8 | H5 | 53.0° | 150.0° |
C12 | C13 | N1 | N2 | 178.0° | 179.8° |
C13 | C12 | C11 | C10 | 178.8° | 180.0° |
C13 | C12 | C11 | H2 | 1.3° | 0.0° |
C12 | C13 | N4 | H9 | 1.9° | 0.1° |
N1 | C13 | C12 | C11 | 0.9° | 0.0° |
N1 | C13 | N4 | H9 | 179.8° | 179.8° |
C12 | C11 | C10 | C9 | 0.1° | 0.2° |
C12 | C11 | C10 | H2 | 180.0° | 180.0° |
C12 | C11 | C10 | H1 | 179.9° | 180.0° |
C9 | C8 | C7 | H4 | 122.7° | 120.0° |
C9 | C8 | C7 | H5 | 122.8° | 120.0° |
C8 | C9 | C10 | C11 | 179.8° | 180.0° |
C9 | C8 | C7 | C6 | 164.6° | 89.8° |
C9 | C8 | C7 | O2 | 19.6° | 90.0° |
C8 | C9 | C10 | H1 | 0.2° | 0.2° |
C9 | C8 | H4 | H5 | 110.4° | 120.0° |
C8 | C9 | C15 | H10 | 0.1° | 0.2° |
C10 | C9 | C8 | C7 | 3.5° | 90.5° |
C9 | C10 | C11 | H1 | 180.0° | 179.8° |
C9 | C10 | C11 | H2 | 180.0° | 179.8° |
C10 | C9 | C8 | H4 | 119.3° | 149.5° |
C10 | C9 | C8 | H5 | 126.2° | 29.5° |
C10 | C9 | C15 | H10 | 179.4° | 179.7° |
O1 | C6 | C7 | C8 | 5.2° | 0.2° |
O1 | C6 | C7 | C5 | 179.4° | 179.9° |
O1 | C6 | C7 | O2 | 178.5° | 180.0° |
O1 | C6 | C5 | C4 | 7.2° | 1.0° |
O1 | C6 | C5 | C16 | 178.6° | 179.8° |
C8 | C7 | C6 | O2 | 176.3° | 179.8° |
C8 | C7 | C6 | C5 | 175.5° | 179.7° |
C8 | C7 | O2 | C16 | 175.8° | 180.0° |
C7 | C8 | H4 | H5 | 110.4° | 120.0° |
C6 | C7 | O2 | C16 | 0.6° | 0.3° |
C7 | C6 | C5 | C4 | 173.4° | 179.1° |
C7 | C6 | C5 | C16 | 0.8° | 0.3° |
C6 | C7 | C8 | H4 | 72.7° | 150.2° |
C6 | C7 | C8 | H5 | 41.8° | 30.2° |
C7 | C6 | O1 | H3 | 180.0° | 90.0° |
C5 | C6 | C7 | O2 | 0.8° | 0.0° |
C6 | C5 | C16 | O2 | 0.4° | 0.4° |
C6 | C5 | C4 | C16 | 173.6° | 178.7° |
C6 | C5 | C4 | C3 | 173.7° | 179.6° |
C6 | C5 | C16 | C1 | 177.7° | 180.0° |
C6 | C5 | C4 | H8 | 6.2° | 0.9° |
C5 | C6 | O1 | H3 | 0.8° | 90.1° |
C7 | O2 | C16 | C5 | 0.1° | 0.4° |
C7 | O2 | C16 | C1 | 176.9° | 179.9° |
O2 | C7 | C8 | H4 | 103.2° | 30.0° |
O2 | C7 | C8 | H5 | 142.4° | 150.0° |
O2 | C16 | C5 | C4 | 174.6° | 179.4° |
O2 | C16 | C5 | C1 | 177.3° | 179.6° |
O2 | C16 | C1 | C2 | 173.3° | 180.0° |
O2 | C16 | C1 | C | 9.0° | 0.1° |
C5 | C4 | C3 | H8 | 180.0° | 179.5° |
C4 | C5 | C16 | C1 | 2.6° | 1.0° |
C5 | C4 | C3 | C2 | 1.4° | 0.5° |
C5 | C4 | C3 | H7 | 178.6° | 179.6° |
C16 | C5 | C4 | C3 | 0.1° | 1.0° |
C5 | C16 | C1 | C2 | 3.4° | 0.5° |
C5 | C16 | C1 | C | 174.2° | 179.5° |
C16 | C5 | C4 | H8 | 179.8° | 179.5° |
C4 | C3 | C2 | H7 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 0.5° | 0.1° |
C4 | C3 | C2 | H6 | 179.5° | 180.0° |
C16 | C1 | C2 | C3 | 1.9° | 0.1° |
C16 | C1 | C2 | C | 177.8° | 179.9° |
C16 | C1 | C | N | 14.3° | 180.0° |
C16 | C1 | C | O | 165.8° | 0.1° |
C16 | C1 | C2 | H6 | 178.1° | 180.0° |
C3 | C2 | C1 | H6 | 180.0° | 179.9° |
C3 | C2 | C1 | C | 176.0° | 180.0° |
C2 | C3 | C4 | H8 | 178.6° | 180.0° |
C2 | C1 | C | N | 168.0° | 0.1° |
C2 | C1 | C | O | 11.9° | 180.0° |
C1 | C2 | C3 | H7 | 179.5° | 180.0° |
C1 | C | N | O | 179.9° | 180.0° |
C | C1 | C2 | H6 | 4.0° | 0.0° |
C1 | C | N | H11 | 179.9° | 0.1° |
C1 | C | N | H12 | 0.1° | 180.0° |
C | N | H11 | H12 | 180.0° | 179.9° |
O | C | N | H11 | 0.0° | 180.0° |
O | C | N | H12 | 180.0° | 0.0° |
H1 | C10 | C11 | H2 | 0.0° | 0.0° |
H6 | C2 | C3 | H7 | 0.5° | 0.1° |
H7 | C3 | C4 | H8 | 1.4° | 0.1° |