TF9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C11 | C10 | sing | 1.53Å | 1.52Å | |
O4 | C9 | doub | 1.22Å | 1.26Å | |
C12 | C13 | sing | 1.53Å | 1.51Å | |
N2 | C10 | sing | 1.47Å | 1.46Å | |
N2 | C9 | sing | 1.35Å | 1.36Å | |
C10 | C15 | sing | 1.53Å | 1.52Å | |
C9 | N1 | sing | 1.35Å | 1.40Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
N1 | S1 | sing | 1.66Å | 1.68Å | |
C15 | C14 | sing | 1.53Å | 1.53Å | |
S1 | O2 | doub | 1.42Å | 1.43Å | |
S1 | O3 | doub | 1.42Å | 1.43Å | |
S1 | C6 | sing | 1.76Å | 1.76Å | |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
C8 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.47Å | 1.49Å | |
O1 | C2 | doub | 1.21Å | 1.22Å | |
C2 | C1 | sing | 1.51Å | 1.49Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
N2 | H14 | sing | 0.97Å | 1.00Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 111.4° | 109.5° |
C11 | C12 | C13 | 111.5° | 109.5° |
C12 | C11 | H15 | 109.0° | 109.5° |
C12 | C11 | H16 | 109.0° | 109.5° |
C11 | C12 | H17 | 108.9° | 109.5° |
C11 | C12 | H18 | 109.0° | 109.5° |
C11 | C10 | N2 | 108.3° | 109.5° |
C11 | C10 | C15 | 110.0° | 109.5° |
C11 | C10 | H6 | 108.4° | 109.5° |
C10 | C11 | H15 | 108.9° | 109.5° |
C10 | C11 | H16 | 109.0° | 109.5° |
O4 | C9 | N2 | 122.3° | 120.0° |
O4 | C9 | N1 | 121.9° | 120.0° |
C12 | C13 | C14 | 110.6° | 109.5° |
C12 | C13 | H7 | 109.2° | 109.5° |
C12 | C13 | H8 | 109.2° | 109.4° |
C13 | C12 | H17 | 109.0° | 109.5° |
C13 | C12 | H18 | 109.0° | 109.4° |
C10 | N2 | C9 | 125.8° | 120.0° |
N2 | C10 | C15 | 112.6° | 109.5° |
N2 | C10 | H6 | 109.1° | 109.5° |
C10 | N2 | H14 | 117.1° | 120.0° |
N2 | C9 | N1 | 115.8° | 120.0° |
C9 | N2 | H14 | 117.1° | 120.0° |
C10 | C15 | C14 | 112.9° | 109.5° |
C15 | C10 | H6 | 108.4° | 109.5° |
C10 | C15 | H9 | 108.6° | 109.5° |
C10 | C15 | H10 | 108.6° | 109.5° |
C9 | N1 | S1 | 131.0° | 120.0° |
C9 | N1 | H1 | 114.5° | 120.0° |
C13 | C14 | C15 | 112.2° | 109.5° |
C14 | C13 | H7 | 109.2° | 109.5° |
C14 | C13 | H8 | 109.2° | 109.5° |
C13 | C14 | H19 | 108.8° | 109.4° |
C13 | C14 | H20 | 108.8° | 109.4° |
N1 | S1 | O2 | 117.7° | 106.4° |
N1 | S1 | O3 | 101.7° | 106.4° |
N1 | S1 | C6 | 99.9° | 107.2° |
S1 | N1 | H1 | 114.5° | 120.0° |
C14 | C15 | H9 | 108.6° | 109.5° |
C14 | C15 | H10 | 108.6° | 109.5° |
C15 | C14 | H19 | 108.8° | 109.5° |
C15 | C14 | H20 | 108.8° | 109.5° |
O2 | S1 | O3 | 118.7° | 123.2° |
O2 | S1 | C6 | 108.7° | 106.4° |
O3 | S1 | C6 | 108.4° | 106.4° |
S1 | C6 | C5 | 118.0° | 119.8° |
S1 | C6 | C7 | 121.2° | 119.8° |
C5 | C6 | C7 | 120.6° | 120.4° |
C6 | C5 | C4 | 119.6° | 120.2° |
C6 | C5 | H3 | 120.2° | 119.9° |
C6 | C7 | C8 | 119.3° | 120.2° |
C6 | C7 | H4 | 120.4° | 119.9° |
C5 | C4 | C3 | 121.0° | 119.8° |
C5 | C4 | H2 | 119.4° | 120.1° |
C4 | C5 | H3 | 120.2° | 119.9° |
C7 | C8 | C3 | 120.9° | 119.8° |
C8 | C7 | H4 | 120.3° | 119.9° |
C7 | C8 | H5 | 119.6° | 120.1° |
C4 | C3 | C8 | 118.5° | 119.7° |
C4 | C3 | C2 | 119.3° | 120.2° |
C3 | C4 | H2 | 119.5° | 120.1° |
C8 | C3 | C2 | 122.2° | 120.1° |
C3 | C8 | H5 | 119.6° | 120.1° |
C3 | C2 | O1 | 121.0° | 119.9° |
C3 | C2 | C1 | 119.0° | 120.0° |
O1 | C2 | C1 | 119.9° | 120.1° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.5° | 109.5° |
C2 | C1 | H13 | 109.5° | 109.6° |
H7 | C13 | H8 | 109.5° | 109.5° |
H9 | C15 | H10 | 109.5° | 109.5° |
H11 | C1 | H12 | 109.4° | 109.4° |
H11 | C1 | H13 | 109.5° | 109.4° |
H12 | C1 | H13 | 109.5° | 109.5° |
H15 | C11 | H16 | 109.5° | 109.4° |
H17 | C12 | H18 | 109.5° | 109.4° |
H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H15 | 120.3° | 120.0° |
C12 | C11 | C10 | H16 | 120.3° | 120.0° |
C11 | C12 | C13 | H17 | 120.3° | 120.1° |
C11 | C12 | C13 | H18 | 120.3° | 120.0° |
C12 | C11 | C10 | N2 | 153.0° | 180.0° |
C12 | C11 | C10 | C15 | 29.6° | 60.0° |
C11 | C12 | C13 | C14 | 36.2° | 59.9° |
C12 | C11 | C10 | H6 | 88.7° | 60.0° |
C11 | C12 | C13 | H7 | 156.4° | 180.0° |
C11 | C12 | C13 | H8 | 83.9° | 60.1° |
C12 | C11 | H15 | H16 | 119.1° | 120.0° |
C11 | C12 | H17 | H18 | 119.1° | 120.0° |
C10 | C11 | C12 | C13 | 67.6° | 59.9° |
C11 | C10 | N2 | C15 | 121.8° | 120.0° |
C11 | C10 | N2 | H6 | 117.8° | 120.0° |
C11 | C10 | N2 | C9 | 162.6° | 85.0° |
C11 | C10 | C15 | H6 | 118.3° | 120.0° |
C11 | C10 | C15 | C14 | 31.2° | 60.0° |
C11 | C10 | C15 | H9 | 151.7° | 60.0° |
C11 | C10 | C15 | H10 | 89.3° | 180.0° |
C11 | C10 | N2 | H14 | 17.4° | 95.0° |
C10 | C11 | H15 | H16 | 119.1° | 120.0° |
C10 | C11 | C12 | H17 | 52.7° | 180.0° |
C10 | C11 | C12 | H18 | 172.1° | 60.0° |
O4 | C9 | N2 | C10 | 147.3° | 0.1° |
O4 | C9 | N2 | N1 | 179.4° | 180.0° |
O4 | C9 | N1 | S1 | 70.0° | 0.0° |
O4 | C9 | N1 | H1 | 110.0° | 179.8° |
O4 | C9 | N2 | H14 | 32.7° | 180.0° |
C12 | C13 | C14 | H7 | 120.2° | 120.0° |
C12 | C13 | C14 | H8 | 120.1° | 120.0° |
C12 | C13 | C14 | C15 | 24.6° | 60.0° |
C12 | C13 | H7 | H8 | 119.5° | 120.0° |
C13 | C12 | C11 | H15 | 52.7° | 180.0° |
C13 | C12 | C11 | H16 | 172.1° | 60.1° |
C13 | C12 | H17 | H18 | 119.1° | 120.0° |
C12 | C13 | C14 | H19 | 145.0° | 60.0° |
C12 | C13 | C14 | H20 | 95.8° | 180.0° |
C10 | N2 | C9 | H14 | 180.0° | 179.9° |
N2 | C10 | C15 | H6 | 120.8° | 120.0° |
C10 | N2 | C9 | N1 | 33.3° | 180.0° |
N2 | C10 | C15 | C14 | 89.7° | 180.0° |
N2 | C10 | C15 | H9 | 30.8° | 60.0° |
N2 | C10 | C15 | H10 | 149.8° | 60.0° |
N2 | C10 | C11 | H15 | 32.8° | 60.0° |
N2 | C10 | C11 | H16 | 86.7° | 60.0° |
C9 | N2 | C10 | C15 | 75.5° | 155.0° |
N2 | C9 | N1 | S1 | 109.5° | 180.0° |
N2 | C9 | N1 | H1 | 70.6° | 0.2° |
C9 | N2 | C10 | H6 | 44.8° | 34.9° |
C10 | C15 | C14 | C13 | 62.0° | 60.0° |
C10 | C15 | C14 | H9 | 120.5° | 120.0° |
C10 | C15 | C14 | H10 | 120.5° | 120.0° |
C10 | C15 | H9 | H10 | 118.5° | 120.0° |
C15 | C10 | N2 | H14 | 104.4° | 25.0° |
C15 | C10 | C11 | H15 | 90.6° | 180.0° |
C15 | C10 | C11 | H16 | 149.9° | 60.0° |
C10 | C15 | C14 | H19 | 177.6° | 59.9° |
C10 | C15 | C14 | H20 | 58.4° | 180.0° |
C9 | N1 | S1 | H1 | 180.0° | 179.8° |
C9 | N1 | S1 | O2 | 13.2° | 178.8° |
C9 | N1 | S1 | O3 | 118.2° | 48.2° |
C9 | N1 | S1 | C6 | 130.5° | 65.3° |
N1 | C9 | N2 | H14 | 146.7° | 0.0° |
C13 | C14 | C15 | H19 | 120.4° | 120.0° |
C13 | C14 | C15 | H20 | 120.4° | 120.0° |
C14 | C13 | H7 | H8 | 119.5° | 120.0° |
C13 | C14 | C15 | H9 | 177.5° | 60.0° |
C13 | C14 | C15 | H10 | 58.5° | 180.0° |
C14 | C13 | C12 | H17 | 84.1° | 180.0° |
C14 | C13 | C12 | H18 | 156.5° | 60.1° |
C13 | C14 | H19 | H20 | 118.7° | 119.9° |
N1 | S1 | O2 | O3 | 123.2° | 122.9° |
N1 | S1 | O2 | C6 | 112.4° | 114.1° |
N1 | S1 | O3 | C6 | 104.7° | 114.1° |
N1 | S1 | C6 | C5 | 62.4° | 90.0° |
N1 | S1 | C6 | C7 | 112.1° | 90.0° |
C14 | C15 | C10 | H6 | 149.5° | 60.0° |
C15 | C14 | C13 | H7 | 95.6° | 180.0° |
C15 | C14 | C13 | H8 | 144.7° | 60.0° |
C14 | C15 | H9 | H10 | 118.4° | 120.0° |
C15 | C14 | H19 | H20 | 118.8° | 120.1° |
O2 | S1 | O3 | C6 | 124.5° | 123.0° |
O2 | S1 | C6 | C5 | 173.8° | 23.5° |
O2 | S1 | C6 | C7 | 11.7° | 156.4° |
O2 | S1 | N1 | H1 | 166.8° | 1.4° |
O3 | S1 | C6 | C5 | 43.5° | 156.5° |
O3 | S1 | C6 | C7 | 142.0° | 23.5° |
O3 | S1 | N1 | H1 | 61.8° | 131.5° |
S1 | C6 | C5 | C7 | 174.6° | 180.0° |
S1 | C6 | C5 | C4 | 178.5° | 179.9° |
S1 | C6 | C7 | C8 | 178.3° | 179.9° |
C6 | S1 | N1 | H1 | 49.5° | 115.0° |
S1 | C6 | C5 | H3 | 1.5° | 0.0° |
S1 | C6 | C7 | H4 | 1.7° | 0.0° |
C6 | C5 | C4 | H3 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 3.9° | 0.0° |
C6 | C5 | C4 | C3 | 2.0° | 0.0° |
C6 | C5 | C4 | H2 | 178.0° | 179.7° |
C5 | C6 | C7 | H4 | 176.1° | 179.9° |
C7 | C6 | C5 | C4 | 3.9° | 0.0° |
C6 | C7 | C8 | H4 | 180.0° | 179.9° |
C6 | C7 | C8 | C3 | 2.0° | 0.1° |
C7 | C6 | C5 | H3 | 176.1° | 180.0° |
C6 | C7 | C8 | H5 | 178.0° | 180.0° |
C5 | C4 | C3 | H2 | 180.0° | 179.7° |
C5 | C4 | C3 | C8 | 0.2° | 0.0° |
C5 | C4 | C3 | C2 | 178.7° | 179.7° |
C7 | C8 | C3 | C4 | 0.1° | 0.1° |
C7 | C8 | C3 | H5 | 180.0° | 179.9° |
C7 | C8 | C3 | C2 | 178.7° | 179.6° |
C4 | C3 | C8 | C2 | 178.5° | 179.7° |
C4 | C3 | C2 | O1 | 38.7° | 0.0° |
C4 | C3 | C2 | C1 | 138.0° | 180.0° |
C3 | C4 | C5 | H3 | 178.0° | 180.0° |
C4 | C3 | C8 | H5 | 179.8° | 180.0° |
C8 | C3 | C2 | O1 | 142.8° | 179.7° |
C8 | C3 | C2 | C1 | 40.5° | 0.3° |
C8 | C3 | C4 | H2 | 179.8° | 179.7° |
C3 | C8 | C7 | H4 | 178.0° | 180.0° |
C3 | C2 | O1 | C1 | 176.6° | 180.0° |
C2 | C3 | C4 | H2 | 1.3° | 0.0° |
C2 | C3 | C8 | H5 | 1.3° | 0.3° |
C3 | C2 | C1 | H11 | 176.7° | 180.0° |
C3 | C2 | C1 | H12 | 63.4° | 60.1° |
C3 | C2 | C1 | H13 | 56.6° | 60.0° |
O1 | C2 | C1 | H11 | 0.0° | 0.0° |
O1 | C2 | C1 | H12 | 120.0° | 120.0° |
O1 | C2 | C1 | H13 | 120.0° | 120.0° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
C2 | C1 | H11 | H13 | 120.0° | 120.1° |
C2 | C1 | H12 | H13 | 120.0° | 120.1° |
H2 | C4 | C5 | H3 | 2.0° | 0.4° |
H4 | C7 | C8 | H5 | 2.0° | 0.1° |
H6 | C10 | C15 | H9 | 90.0° | NaN° |
H6 | C10 | C15 | H10 | 29.0° | 60.0° |
H6 | C10 | N2 | H14 | 135.2° | 145.0° |
H6 | C10 | C11 | H15 | 151.1° | 60.0° |
H6 | C10 | C11 | H16 | 31.6° | 180.0° |
H7 | C13 | C12 | H17 | 36.1° | 59.9° |
H7 | C13 | C12 | H18 | 83.3° | 60.0° |
H7 | C13 | C14 | H19 | 24.8° | 60.0° |
H7 | C13 | C14 | H20 | 144.0° | 60.0° |
H8 | C13 | C12 | H17 | 155.8° | 60.0° |
H8 | C13 | C12 | H18 | 36.4° | 180.0° |
H8 | C13 | C14 | H19 | 94.8° | 180.0° |
H8 | C13 | C14 | H20 | 24.3° | 60.0° |
H9 | C15 | C14 | H19 | 57.1° | 180.0° |
H9 | C15 | C14 | H20 | 62.1° | 60.0° |
H10 | C15 | C14 | H19 | 61.9° | 60.0° |
H10 | C15 | C14 | H20 | 178.9° | 60.1° |
H11 | C1 | H12 | H13 | 120.0° | 119.9° |
H15 | C11 | C12 | H17 | 173.0° | 59.9° |
H15 | C11 | C12 | H18 | 67.6° | 60.0° |
H16 | C11 | C12 | H17 | 67.6° | 60.0° |
H16 | C11 | C12 | H18 | 51.8° | 180.0° |