FKK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | C8 | sing | 1.53Å | 1.51Å | |
C9 | N3 | sing | 1.47Å | 1.47Å | |
C12 | N3 | sing | 1.47Å | 1.47Å | |
C12 | C13 | sing | 1.51Å | 1.51Å | |
C8 | N2 | sing | 1.47Å | 1.46Å | |
N3 | C10 | sing | 1.47Å | 1.47Å | |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
O3 | C7 | doub | 1.22Å | 1.22Å | |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
N2 | C7 | sing | 1.35Å | 1.34Å | |
N2 | C11 | sing | 1.47Å | 1.46Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C7 | C4 | sing | 1.48Å | 1.49Å | |
C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
C16 | F | sing | 1.35Å | 1.36Å | |
C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | S1 | sing | 1.76Å | 1.76Å | |
N1 | S1 | sing | 1.66Å | 1.60Å | |
S1 | O1 | doub | 1.42Å | 1.43Å | |
S1 | O2 | doub | 1.42Å | 1.43Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.08Å | 1.08Å | |
C15 | H17 | sing | 1.08Å | 1.08Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H19 | sing | 1.08Å | 1.08Å | |
N1 | H20 | sing | 0.97Å | 1.00Å | |
N1 | H21 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | C9 | N3 | 111.1° | 109.4° |
C9 | C8 | N2 | 109.3° | 108.5° |
C9 | C8 | H10 | 109.5° | 109.6° |
C9 | C8 | H11 | 109.5° | 109.8° |
C8 | C9 | H12 | 109.1° | 109.4° |
C8 | C9 | H13 | 109.1° | 109.5° |
C9 | N3 | C12 | 110.3° | 110.9° |
C9 | N3 | C10 | 109.8° | 111.1° |
N3 | C9 | H12 | 109.1° | 109.4° |
N3 | C9 | H13 | 109.1° | 109.6° |
N3 | C12 | C13 | 113.4° | 109.5° |
C12 | N3 | C10 | 110.8° | 111.0° |
N3 | C12 | H14 | 108.5° | 109.4° |
N3 | C12 | H15 | 108.5° | 109.5° |
C12 | C13 | C14 | 120.7° | 120.0° |
C12 | C13 | C18 | 120.7° | 119.9° |
C13 | C12 | H14 | 108.5° | 109.5° |
C13 | C12 | H15 | 108.5° | 109.5° |
C8 | N2 | C7 | 119.7° | 120.8° |
C8 | N2 | C11 | 109.2° | 118.3° |
N2 | C8 | H10 | 109.5° | 109.6° |
N2 | C8 | H11 | 109.5° | 109.6° |
N3 | C10 | C11 | 111.2° | 109.4° |
N3 | C10 | H8 | 109.1° | 109.5° |
N3 | C10 | H9 | 109.0° | 109.5° |
C14 | C13 | C18 | 118.5° | 120.1° |
C13 | C14 | C15 | 121.1° | 120.0° |
C13 | C14 | H16 | 119.4° | 119.9° |
C13 | C18 | C17 | 121.1° | 120.0° |
C13 | C18 | H19 | 119.4° | 120.1° |
C14 | C15 | C16 | 118.2° | 120.0° |
C15 | C14 | H16 | 119.4° | 120.0° |
C14 | C15 | H17 | 120.9° | 120.0° |
O3 | C7 | N2 | 121.8° | 120.0° |
O3 | C7 | C4 | 119.2° | 120.0° |
C18 | C17 | C16 | 118.2° | 120.0° |
C18 | C17 | H18 | 120.9° | 120.0° |
C17 | C18 | H19 | 119.4° | 119.9° |
C7 | N2 | C11 | 121.6° | 120.9° |
N2 | C7 | C4 | 119.0° | 120.0° |
N2 | C11 | C10 | 109.2° | 108.5° |
N2 | C11 | H6 | 109.5° | 109.6° |
N2 | C11 | H7 | 109.5° | 109.6° |
C10 | C11 | H6 | 109.5° | 109.6° |
C10 | C11 | H7 | 109.5° | 109.8° |
C11 | C10 | H8 | 109.0° | 109.5° |
C11 | C10 | H9 | 109.0° | 109.4° |
C7 | C4 | C5 | 121.2° | 120.1° |
C7 | C4 | C3 | 119.6° | 120.2° |
C15 | C16 | C17 | 122.9° | 120.0° |
C15 | C16 | F | 118.6° | 120.0° |
C16 | C15 | H17 | 120.9° | 120.1° |
C17 | C16 | F | 118.6° | 120.0° |
C16 | C17 | H18 | 120.9° | 120.0° |
C5 | C4 | C3 | 119.0° | 119.8° |
C4 | C5 | C6 | 120.6° | 119.8° |
C4 | C5 | H5 | 119.7° | 120.2° |
C4 | C3 | C2 | 120.9° | 119.9° |
C4 | C3 | H3 | 119.5° | 120.1° |
C5 | C6 | C1 | 119.3° | 120.1° |
C5 | C6 | H4 | 120.4° | 120.0° |
C6 | C5 | H5 | 119.7° | 120.0° |
C3 | C2 | C1 | 119.5° | 120.1° |
C3 | C2 | H1 | 120.2° | 120.0° |
C2 | C3 | H3 | 119.5° | 120.1° |
C6 | C1 | C2 | 120.7° | 120.3° |
C6 | C1 | S1 | 120.7° | 119.9° |
C1 | C6 | H4 | 120.3° | 119.9° |
C2 | C1 | S1 | 118.6° | 119.8° |
C1 | C2 | H1 | 120.2° | 119.9° |
C1 | S1 | N1 | 109.2° | 107.2° |
C1 | S1 | O1 | 106.6° | 106.4° |
C1 | S1 | O2 | 107.1° | 106.4° |
N1 | S1 | O1 | 107.6° | 106.4° |
N1 | S1 | O2 | 107.7° | 106.4° |
S1 | N1 | H20 | 109.5° | 120.0° |
S1 | N1 | H21 | 109.5° | 120.0° |
O1 | S1 | O2 | 118.4° | 123.2° |
H6 | C11 | H7 | 109.5° | 109.7° |
H8 | C10 | H9 | 109.5° | 109.5° |
H10 | C8 | H11 | 109.5° | 109.7° |
H12 | C9 | H13 | 109.5° | 109.5° |
H14 | C12 | H15 | 109.4° | 109.5° |
H20 | N1 | H21 | 109.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | C9 | N3 | H12 | 120.2° | 119.8° |
C8 | C9 | N3 | H13 | 120.2° | 120.1° |
C8 | C9 | N3 | C12 | 178.4° | 172.6° |
C9 | C8 | N2 | H10 | 120.0° | 119.7° |
C9 | C8 | N2 | H11 | 120.0° | 119.9° |
C8 | C9 | N3 | C10 | 56.1° | 63.4° |
C9 | C8 | N2 | C7 | 151.8° | 128.8° |
C9 | C8 | N2 | C11 | 61.4° | 51.0° |
C9 | C8 | H10 | H11 | 120.1° | 120.6° |
C8 | C9 | H12 | H13 | 119.3° | 120.1° |
C9 | N3 | C12 | C10 | 121.7° | 124.0° |
C9 | N3 | C12 | C13 | 166.2° | 66.0° |
N3 | C9 | C8 | N2 | 59.3° | 54.0° |
C9 | N3 | C10 | C11 | 55.8° | 63.4° |
C9 | N3 | C10 | H8 | 64.4° | 56.6° |
C9 | N3 | C10 | H9 | 176.1° | 176.7° |
N3 | C9 | C8 | H10 | 60.7° | 173.6° |
N3 | C9 | C8 | H11 | 179.2° | 65.8° |
N3 | C9 | H12 | H13 | 119.3° | 120.1° |
C9 | N3 | C12 | H14 | 73.2° | 174.0° |
C9 | N3 | C12 | H15 | 45.6° | 54.0° |
N3 | C12 | C13 | H14 | 120.6° | 120.0° |
N3 | C12 | C13 | H15 | 120.6° | 120.0° |
N3 | C12 | C13 | C14 | 112.6° | 90.0° |
N3 | C12 | C13 | C18 | 70.7° | 90.3° |
C12 | N3 | C10 | C11 | 177.8° | 172.7° |
C12 | N3 | C10 | H8 | 57.6° | 67.3° |
C12 | N3 | C10 | H9 | 61.9° | 52.8° |
C12 | N3 | C9 | H12 | 58.2° | 52.8° |
C12 | N3 | C9 | H13 | 61.4° | 67.3° |
N3 | C12 | H14 | H15 | 118.2° | 120.0° |
C13 | C12 | N3 | C10 | 72.1° | 170.0° |
C12 | C13 | C14 | C18 | 176.8° | 179.7° |
C12 | C13 | C14 | C15 | 176.3° | 180.0° |
C12 | C13 | C18 | C17 | 176.4° | 179.7° |
C13 | C12 | H14 | H15 | 118.2° | 120.0° |
C12 | C13 | C14 | H16 | 3.7° | 0.0° |
C12 | C13 | C18 | H19 | 3.6° | 0.1° |
C8 | N2 | C7 | O3 | 10.2° | 4.1° |
C8 | N2 | C7 | C11 | 142.6° | 179.8° |
C8 | N2 | C11 | C10 | 61.1° | 50.9° |
C8 | N2 | C7 | C4 | 170.7° | 175.9° |
C8 | N2 | C11 | H6 | 58.9° | 68.7° |
C8 | N2 | C11 | H7 | 179.0° | 170.8° |
N2 | C8 | H10 | H11 | 120.1° | 120.4° |
N2 | C8 | C9 | H12 | 61.0° | 173.8° |
N2 | C8 | C9 | H13 | 179.5° | 66.1° |
N3 | C10 | C11 | N2 | 58.7° | 53.9° |
N3 | C10 | C11 | H8 | 120.3° | 120.0° |
N3 | C10 | C11 | H9 | 120.3° | 120.0° |
N3 | C10 | C11 | H6 | 61.2° | 65.8° |
N3 | C10 | C11 | H7 | 178.6° | 173.6° |
N3 | C10 | H8 | H9 | 119.2° | 120.1° |
C10 | N3 | C9 | H12 | 64.2° | 176.7° |
C10 | N3 | C9 | H13 | 176.3° | 56.7° |
C10 | N3 | C12 | H14 | 48.5° | 50.0° |
C10 | N3 | C12 | H15 | 167.3° | 70.0° |
C13 | C14 | C15 | H16 | 180.0° | 180.0° |
C14 | C13 | C18 | C17 | 0.3° | 0.6° |
C13 | C14 | C15 | C16 | 0.1° | 0.0° |
C14 | C13 | C12 | H14 | 8.0° | 30.0° |
C14 | C13 | C12 | H15 | 126.8° | 150.0° |
C13 | C14 | C15 | H17 | 179.8° | 179.9° |
C14 | C13 | C18 | H19 | 179.7° | 179.7° |
C18 | C13 | C14 | C15 | 0.4° | 0.3° |
C13 | C18 | C17 | H19 | 180.0° | 179.7° |
C13 | C18 | C17 | C16 | 0.1° | 0.6° |
C18 | C13 | C12 | H14 | 168.7° | 149.7° |
C18 | C13 | C12 | H15 | 49.9° | 29.7° |
C18 | C13 | C14 | H16 | 179.5° | 179.7° |
C13 | C18 | C17 | H18 | 179.9° | 179.7° |
C14 | C15 | C16 | H17 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.3° | 0.0° |
C14 | C15 | C16 | F | 179.0° | 180.0° |
O3 | C7 | N2 | C4 | 179.1° | 180.0° |
O3 | C7 | N2 | C11 | 152.8° | 176.2° |
O3 | C7 | C4 | C5 | 144.9° | 49.1° |
O3 | C7 | C4 | C3 | 29.5° | 130.7° |
C18 | C17 | C16 | C15 | 0.4° | 0.3° |
C18 | C17 | C16 | H18 | 180.0° | 179.7° |
C18 | C17 | C16 | F | 178.9° | 179.7° |
C7 | N2 | C11 | C10 | 152.8° | 128.8° |
N2 | C7 | C4 | C5 | 34.3° | 130.9° |
N2 | C7 | C4 | C3 | 151.4° | 49.3° |
C7 | N2 | C11 | H6 | 87.2° | 111.5° |
C7 | N2 | C11 | H7 | 32.9° | 9.0° |
C7 | N2 | C8 | H10 | 88.3° | 9.2° |
C7 | N2 | C8 | H11 | 31.8° | 111.3° |
N2 | C11 | C10 | H6 | 119.9° | 119.7° |
N2 | C11 | C10 | H7 | 119.9° | 119.8° |
C11 | N2 | C7 | C4 | 28.0° | 3.8° |
N2 | C11 | H6 | H7 | 120.1° | 120.4° |
N2 | C11 | C10 | H8 | 61.6° | 66.1° |
N2 | C11 | C10 | H9 | 179.0° | 173.8° |
C11 | N2 | C8 | H10 | 58.5° | 170.6° |
C11 | N2 | C8 | H11 | 178.6° | 68.9° |
C10 | C11 | H6 | H7 | 120.1° | 120.6° |
C11 | C10 | H8 | H9 | 119.2° | 120.0° |
C7 | C4 | C5 | C3 | 174.4° | 179.8° |
C7 | C4 | C5 | C6 | 173.7° | 180.0° |
C7 | C4 | C3 | C2 | 173.8° | 180.0° |
C7 | C4 | C3 | H3 | 6.2° | 0.1° |
C7 | C4 | C5 | H5 | 6.3° | 0.1° |
C15 | C16 | C17 | F | 179.2° | 180.0° |
C16 | C15 | C14 | H16 | 179.8° | 180.0° |
C15 | C16 | C17 | H18 | 179.6° | 180.0° |
C17 | C16 | C15 | H17 | 179.7° | 180.0° |
C16 | C17 | C18 | H19 | 179.9° | 179.8° |
F | C16 | C15 | H17 | 1.0° | 0.1° |
F | C16 | C17 | H18 | 1.2° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C5 | C4 | C3 | C2 | 0.6° | 0.2° |
C4 | C5 | C6 | C1 | 0.1° | 0.0° |
C5 | C4 | C3 | H3 | 179.4° | 179.7° |
C4 | C5 | C6 | H4 | 179.9° | 180.0° |
C3 | C4 | C5 | C6 | 0.6° | 0.2° |
C4 | C3 | C2 | H3 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 0.1° | 0.0° |
C4 | C3 | C2 | H1 | 179.9° | 180.0° |
C3 | C4 | C5 | H5 | 179.4° | 179.7° |
C5 | C6 | C1 | H4 | 180.0° | 180.0° |
C5 | C6 | C1 | C2 | 0.5° | 0.2° |
C5 | C6 | C1 | S1 | 177.0° | 180.0° |
C3 | C2 | C1 | C6 | 0.5° | 0.2° |
C3 | C2 | C1 | H1 | 180.0° | 180.0° |
C3 | C2 | C1 | S1 | 177.1° | 180.0° |
C6 | C1 | C2 | S1 | 177.6° | 179.8° |
C6 | C1 | S1 | N1 | 32.3° | 89.7° |
C6 | C1 | S1 | O1 | 148.3° | 156.7° |
C6 | C1 | S1 | O2 | 84.0° | 23.8° |
C6 | C1 | C2 | H1 | 179.5° | 179.8° |
C1 | C6 | C5 | H5 | 179.9° | 180.0° |
C2 | C1 | S1 | N1 | 145.3° | 90.1° |
C2 | C1 | S1 | O1 | 29.3° | 23.5° |
C2 | C1 | S1 | O2 | 98.4° | 156.4° |
C1 | C2 | C3 | H3 | 179.9° | 179.9° |
C2 | C1 | C6 | H4 | 179.5° | 179.8° |
C1 | S1 | N1 | O1 | 115.4° | 113.6° |
C1 | S1 | N1 | O2 | 116.0° | 113.5° |
C1 | S1 | O1 | O2 | 120.7° | 123.0° |
S1 | C1 | C2 | H1 | 2.9° | 0.0° |
S1 | C1 | C6 | H4 | 3.0° | 0.0° |
C1 | S1 | N1 | H20 | 180.0° | 0.1° |
C1 | S1 | N1 | H21 | 60.0° | 180.0° |
N1 | S1 | O1 | O2 | 122.2° | 122.9° |
S1 | N1 | H20 | H21 | 120.0° | 179.9° |
O1 | S1 | N1 | H20 | 64.6° | 113.5° |
O1 | S1 | N1 | H21 | 55.3° | 66.4° |
O2 | S1 | N1 | H20 | 64.0° | 113.6° |
O2 | S1 | N1 | H21 | 176.0° | 66.5° |
H1 | C2 | C3 | H3 | 0.1° | 0.0° |
H4 | C6 | C5 | H5 | 0.1° | 0.0° |
H6 | C11 | C10 | H8 | 178.5° | 174.2° |
H6 | C11 | C10 | H9 | 59.0° | 54.1° |
H7 | C11 | C10 | H8 | 58.4° | 53.6° |
H7 | C11 | C10 | H9 | 61.1° | 66.4° |
H10 | C8 | C9 | H12 | 179.1° | 66.6° |
H10 | C8 | C9 | H13 | 59.5° | 53.5° |
H11 | C8 | C9 | H12 | 59.0° | 54.0° |
H11 | C8 | C9 | H13 | 60.5° | 174.1° |
H16 | C14 | C15 | H17 | 0.2° | 0.0° |
H18 | C17 | C18 | H19 | 0.1° | 0.0° |