RF4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C01 | sing | 1.51Å | 1.53Å | |
C02 | C01 | doub | 1.38Å | 1.35Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
C01 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.36Å | Aromatic |
C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
C06 | O07 | sing | 1.36Å | 1.46Å | |
C05 | C10 | sing | 1.51Å | 1.56Å | |
O07 | C08 | sing | 1.43Å | 1.44Å | |
C08 | C11 | sing | 1.53Å | 1.58Å | |
C11 | S12 | sing | 1.81Å | 1.80Å | |
C22 | N14 | sing | 1.47Å | 1.43Å | |
C22 | C23 | sing | 1.51Å | 1.55Å | |
O24 | C23 | doub | 1.21Å | 1.29Å | |
N14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
N14 | C13 | sing | 1.37Å | 1.34Å | Aromatic |
C18 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C23 | O25 | sing | 1.34Å | 1.30Å | |
S12 | C13 | sing | 1.76Å | 1.81Å | |
C15 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
C13 | N17 | doub | 1.31Å | 1.34Å | Aromatic |
C19 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
C16 | N17 | sing | 1.36Å | 1.37Å | Aromatic |
C16 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C08 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C19 | H15 | sing | 1.08Å | 1.08Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
O25 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C01 | C02 | 120.3° | 120.0° |
C09 | C01 | C06 | 119.9° | 120.0° |
C01 | C09 | H6 | 109.5° | 109.5° |
C01 | C09 | H7 | 109.5° | 109.5° |
C01 | C09 | H8 | 109.5° | 109.5° |
C01 | C02 | C03 | 120.5° | 120.1° |
C02 | C01 | C06 | 119.8° | 120.0° |
C01 | C02 | H1 | 119.8° | 120.0° |
C02 | C03 | C04 | 120.0° | 120.1° |
C03 | C02 | H1 | 119.8° | 119.9° |
C02 | C03 | H2 | 120.0° | 120.0° |
C01 | C06 | C05 | 119.6° | 119.9° |
C01 | C06 | O07 | 119.3° | 120.0° |
C03 | C04 | C05 | 119.9° | 120.0° |
C04 | C03 | H2 | 120.0° | 119.9° |
C03 | C04 | H3 | 120.1° | 120.0° |
C04 | C05 | C06 | 120.2° | 120.0° |
C04 | C05 | C10 | 119.2° | 120.0° |
C05 | C04 | H3 | 120.1° | 120.0° |
C05 | C06 | O07 | 121.1° | 120.1° |
C06 | C05 | C10 | 120.5° | 120.0° |
C06 | O07 | C08 | 116.7° | 117.0° |
C05 | C10 | H9 | 109.5° | 109.5° |
C05 | C10 | H10 | 109.4° | 109.4° |
C05 | C10 | H11 | 109.5° | 109.5° |
O07 | C08 | C11 | 106.8° | 109.5° |
O07 | C08 | H4 | 110.2° | 109.5° |
O07 | C08 | H5 | 110.2° | 109.5° |
C08 | C11 | S12 | 113.8° | 109.5° |
C11 | C08 | H4 | 110.1° | 109.5° |
C11 | C08 | H5 | 110.1° | 109.5° |
C08 | C11 | H12 | 108.4° | 109.5° |
C08 | C11 | H13 | 108.4° | 109.5° |
C11 | S12 | C13 | 112.3° | 100.0° |
S12 | C11 | H12 | 108.4° | 109.5° |
S12 | C11 | H13 | 108.4° | 109.5° |
N14 | C22 | C23 | 109.2° | 109.5° |
C22 | N14 | C15 | 127.4° | 126.4° |
C22 | N14 | C13 | 125.5° | 126.4° |
N14 | C22 | H18 | 109.5° | 109.5° |
N14 | C22 | H19 | 109.6° | 109.5° |
C22 | C23 | O24 | 120.1° | 120.0° |
C22 | C23 | O25 | 120.6° | 120.0° |
C23 | C22 | H18 | 109.5° | 109.4° |
C23 | C22 | H19 | 109.5° | 109.5° |
O24 | C23 | O25 | 119.3° | 120.0° |
C15 | N14 | C13 | 107.1° | 107.2° |
N14 | C15 | C18 | 132.5° | 133.9° |
N14 | C15 | C16 | 106.3° | 106.2° |
N14 | C13 | S12 | 122.6° | 125.0° |
N14 | C13 | N17 | 112.5° | 109.9° |
C15 | C18 | C19 | 118.1° | 119.9° |
C18 | C15 | C16 | 121.2° | 119.9° |
C15 | C18 | H14 | 121.0° | 120.0° |
C18 | C19 | C20 | 120.7° | 120.4° |
C19 | C18 | H14 | 121.0° | 120.1° |
C18 | C19 | H15 | 119.7° | 119.8° |
C23 | O25 | H20 | 109.5° | 117.0° |
S12 | C13 | N17 | 124.9° | 125.1° |
C15 | C16 | N17 | 107.6° | 107.1° |
C15 | C16 | C21 | 120.6° | 119.5° |
C13 | N17 | C16 | 106.5° | 109.6° |
C19 | C20 | C21 | 121.4° | 120.5° |
C20 | C19 | H15 | 119.6° | 119.8° |
C19 | C20 | H16 | 119.3° | 119.8° |
N17 | C16 | C21 | 131.8° | 133.4° |
C16 | C21 | C20 | 118.0° | 119.8° |
C16 | C21 | H17 | 121.0° | 120.1° |
C21 | C20 | H16 | 119.3° | 119.8° |
C20 | C21 | H17 | 121.0° | 120.1° |
H4 | C08 | H5 | 109.5° | 109.4° |
H6 | C09 | H7 | 109.5° | 109.4° |
H6 | C09 | H8 | 109.5° | 109.5° |
H7 | C09 | H8 | 109.5° | 109.5° |
H9 | C10 | H10 | 109.5° | 109.5° |
H9 | C10 | H11 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
H12 | C11 | H13 | 109.5° | 109.5° |
H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C01 | C02 | C06 | 179.7° | 179.8° |
C09 | C01 | C02 | C03 | 179.5° | 179.7° |
C09 | C01 | C06 | C05 | 179.6° | 179.7° |
C09 | C01 | C06 | O07 | 0.3° | 0.2° |
C09 | C01 | C02 | H1 | 0.4° | 0.3° |
C01 | C09 | H6 | H7 | 120.0° | 120.0° |
C01 | C09 | H6 | H8 | 120.0° | 120.1° |
C01 | C09 | H7 | H8 | 120.0° | 120.1° |
C01 | C02 | C03 | H1 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 1.2° | 0.0° |
C02 | C01 | C06 | C05 | 0.0° | 0.0° |
C02 | C01 | C06 | O07 | 179.4° | 180.0° |
C01 | C02 | C03 | H2 | 178.8° | 179.9° |
C02 | C01 | C09 | H6 | 89.9° | 89.7° |
C02 | C01 | C09 | H7 | 150.1° | 30.2° |
C02 | C01 | C09 | H8 | 30.1° | 150.3° |
C03 | C02 | C01 | C06 | 0.8° | 0.0° |
C02 | C03 | C04 | H2 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.8° | 0.0° |
C02 | C03 | C04 | H3 | 179.2° | 180.0° |
C01 | C06 | C05 | C04 | 0.4° | 0.0° |
C01 | C06 | C05 | O07 | 179.4° | 180.0° |
C01 | C06 | C05 | C10 | 179.6° | 180.0° |
C01 | C06 | O07 | C08 | 98.8° | 90.0° |
C06 | C01 | C02 | H1 | 179.2° | 179.9° |
C06 | C01 | C09 | H6 | 89.8° | 90.1° |
C06 | C01 | C09 | H7 | 30.2° | 150.0° |
C06 | C01 | C09 | H8 | 150.2° | 30.0° |
C03 | C04 | C05 | H3 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.0° | 0.0° |
C03 | C04 | C05 | C10 | 179.2° | 180.0° |
C04 | C03 | C02 | H1 | 178.8° | 180.0° |
C04 | C05 | C06 | C10 | 179.2° | 180.0° |
C04 | C05 | C06 | O07 | 179.8° | 180.0° |
C05 | C04 | C03 | H2 | 179.2° | 179.9° |
C04 | C05 | C10 | H9 | 89.6° | 90.0° |
C04 | C05 | C10 | H10 | 150.4° | 150.0° |
C04 | C05 | C10 | H11 | 30.4° | 30.0° |
C05 | C06 | O07 | C08 | 81.8° | 90.0° |
C06 | C05 | C04 | H3 | 180.0° | 180.0° |
C06 | C05 | C10 | H9 | 89.6° | 90.0° |
C06 | C05 | C10 | H10 | 30.4° | 30.0° |
C06 | C05 | C10 | H11 | 150.4° | 150.0° |
O07 | C06 | C05 | C10 | 1.0° | 0.0° |
C06 | O07 | C08 | C11 | 177.8° | 180.0° |
C06 | O07 | C08 | H4 | 58.3° | 60.0° |
C06 | O07 | C08 | H5 | 62.6° | 59.9° |
C10 | C05 | C04 | H3 | 0.8° | 0.1° |
C05 | C10 | H9 | H10 | 120.0° | 120.0° |
C05 | C10 | H9 | H11 | 120.0° | 120.0° |
C05 | C10 | H10 | H11 | 120.0° | 120.0° |
O07 | C08 | C11 | H4 | 119.6° | 120.0° |
O07 | C08 | C11 | H5 | 119.6° | 120.1° |
O07 | C08 | C11 | S12 | 145.2° | 180.0° |
O07 | C08 | H4 | H5 | 121.3° | 120.0° |
O07 | C08 | C11 | H12 | 94.2° | 60.0° |
O07 | C08 | C11 | H13 | 24.5° | 60.0° |
C08 | C11 | S12 | H12 | 120.6° | 120.0° |
C08 | C11 | S12 | H13 | 120.6° | 120.0° |
C08 | C11 | S12 | C13 | 14.5° | 180.0° |
C11 | C08 | H4 | H5 | 121.2° | 120.0° |
C08 | C11 | H12 | H13 | 118.0° | 120.0° |
C11 | S12 | C13 | N14 | 110.3° | 179.7° |
C11 | S12 | C13 | N17 | 68.3° | 0.0° |
S12 | C11 | C08 | H4 | 25.6° | 60.0° |
S12 | C11 | C08 | H5 | 95.3° | 60.0° |
S12 | C11 | H12 | H13 | 118.0° | 120.0° |
N14 | C22 | C23 | H18 | 120.0° | 120.0° |
N14 | C22 | C23 | H19 | 120.0° | 120.0° |
N14 | C22 | C23 | O24 | 177.6° | 0.0° |
C22 | N14 | C15 | C13 | 177.8° | 180.0° |
C22 | N14 | C15 | C18 | 2.1° | 0.0° |
N14 | C22 | C23 | O25 | 3.1° | 180.0° |
C22 | N14 | C13 | S12 | 2.6° | 0.1° |
C22 | N14 | C15 | C16 | 178.8° | 179.9° |
C22 | N14 | C13 | N17 | 178.7° | 179.8° |
N14 | C22 | H18 | H19 | 120.2° | 120.0° |
C22 | C23 | O24 | O25 | 179.3° | 180.0° |
C23 | C22 | N14 | C15 | 83.2° | 90.0° |
C23 | C22 | N14 | C13 | 94.2° | 89.9° |
C23 | C22 | H18 | H19 | 120.1° | 120.0° |
C22 | C23 | O25 | H20 | 179.3° | 180.0° |
O24 | C23 | C22 | H18 | 62.4° | 120.1° |
O24 | C23 | C22 | H19 | 57.6° | 120.0° |
O24 | C23 | O25 | H20 | 0.0° | 0.0° |
N14 | C15 | C18 | C16 | 179.0° | 180.0° |
N14 | C15 | C18 | C19 | 179.8° | 180.0° |
C15 | N14 | C13 | S12 | 179.6° | 180.0° |
C15 | N14 | C13 | N17 | 0.9° | 0.3° |
N14 | C15 | C16 | N17 | 0.9° | 0.3° |
N14 | C15 | C16 | C21 | 179.4° | 180.0° |
N14 | C15 | C18 | H14 | 0.3° | 0.1° |
C15 | N14 | C22 | H18 | 36.8° | 150.0° |
C15 | N14 | C22 | H19 | 156.9° | 30.0° |
C13 | N14 | C15 | C18 | 179.8° | 180.0° |
N14 | C13 | S12 | N17 | 178.6° | 179.7° |
C13 | N14 | C15 | C16 | 1.1° | 0.0° |
N14 | C13 | N17 | C16 | 0.3° | 0.5° |
C13 | N14 | C22 | H18 | 145.9° | 30.1° |
C13 | N14 | C22 | H19 | 25.8° | 150.1° |
C15 | C18 | C19 | H14 | 180.0° | 179.9° |
C15 | C18 | C19 | C20 | 1.8° | 0.0° |
C18 | C15 | C16 | N17 | 179.8° | 179.7° |
C18 | C15 | C16 | C21 | 0.2° | 0.0° |
C15 | C18 | C19 | H15 | 178.2° | 180.0° |
C19 | C18 | C15 | C16 | 1.2° | 0.0° |
C18 | C19 | C20 | H15 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 1.3° | 0.1° |
C18 | C19 | C20 | H16 | 178.7° | 180.0° |
O25 | C23 | C22 | H18 | 116.8° | 60.0° |
O25 | C23 | C22 | H19 | 123.1° | 60.0° |
S12 | C13 | N17 | C16 | 179.0° | 179.8° |
C13 | S12 | C11 | H12 | 135.2° | 60.0° |
C13 | S12 | C11 | H13 | 106.1° | 60.0° |
C15 | C16 | N17 | C13 | 0.4° | 0.5° |
C15 | C16 | N17 | C21 | 179.6° | 179.6° |
C15 | C16 | C21 | C20 | 0.3° | 0.1° |
C16 | C15 | C18 | H14 | 178.8° | 179.9° |
C15 | C16 | C21 | H17 | 179.7° | 179.9° |
C13 | N17 | C16 | C21 | 180.0° | 179.9° |
C19 | C20 | C21 | C16 | 0.3° | 0.1° |
C19 | C20 | C21 | H16 | 180.0° | 179.9° |
C20 | C19 | C18 | H14 | 178.2° | 179.9° |
C19 | C20 | C21 | H17 | 179.7° | 179.9° |
N17 | C16 | C21 | C20 | 179.2° | 179.7° |
N17 | C16 | C21 | H17 | 0.8° | 0.3° |
C16 | C21 | C20 | H17 | 180.0° | 180.0° |
C16 | C21 | C20 | H16 | 179.7° | 180.0° |
C21 | C20 | C19 | H15 | 178.6° | 179.9° |
H1 | C02 | C03 | H2 | 1.2° | 0.0° |
H2 | C03 | C04 | H3 | 0.8° | 0.0° |
H4 | C08 | C11 | H12 | 146.2° | 180.0° |
H4 | C08 | C11 | H13 | 95.0° | 60.0° |
H5 | C08 | C11 | H12 | 25.4° | 60.0° |
H5 | C08 | C11 | H13 | 144.1° | 179.9° |
H6 | C09 | H7 | H8 | 120.0° | 119.9° |
H9 | C10 | H10 | H11 | 120.0° | 120.0° |
H14 | C18 | C19 | H15 | 1.8° | 0.1° |
H15 | C19 | C20 | H16 | 1.4° | 0.0° |
H16 | C20 | C21 | H17 | 0.3° | 0.0° |