FXU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F18 | C15 | sing | 1.40Å | 1.32Å | |
C21 | S19 | sing | 1.81Å | 1.66Å | |
F16 | C15 | sing | 1.40Å | 1.32Å | |
O22 | S19 | doub | 1.42Å | 1.41Å | |
C15 | F17 | sing | 1.40Å | 1.33Å | |
C15 | O14 | sing | 1.43Å | 1.43Å | |
S19 | O20 | doub | 1.42Å | 1.43Å | |
S19 | C12 | sing | 1.81Å | 1.66Å | |
O14 | C2 | sing | 1.36Å | 1.36Å | |
C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C11 | C9 | sing | 1.53Å | 1.54Å | |
C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
C4 | N7 | sing | 1.40Å | 1.37Å | |
N7 | C8 | sing | 1.35Å | 1.35Å | |
O13 | C8 | doub | 1.21Å | 1.23Å | |
C8 | C9 | sing | 1.51Å | 1.49Å | |
C9 | N10 | sing | 1.47Å | 1.49Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
N7 | H5 | sing | 0.97Å | 1.00Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
N10 | H7 | sing | 1.01Å | 1.00Å | |
N10 | H8 | sing | 1.01Å | 1.00Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F18 | C15 | F16 | 105.7° | 109.5° |
F18 | C15 | F17 | 110.0° | 109.5° |
F18 | C15 | O14 | 112.4° | 109.4° |
C21 | S19 | O22 | 107.2° | 108.6° |
C21 | S19 | O20 | 111.1° | 108.6° |
C21 | S19 | C12 | 110.1° | 101.9° |
S19 | C21 | H14 | 109.5° | 109.5° |
S19 | C21 | H15 | 109.5° | 109.5° |
S19 | C21 | H16 | 109.5° | 109.5° |
F16 | C15 | F17 | 113.1° | 109.5° |
F16 | C15 | O14 | 110.4° | 109.4° |
O22 | S19 | O20 | 110.9° | 119.2° |
O22 | S19 | C12 | 111.5° | 108.6° |
F17 | C15 | O14 | 105.4° | 109.5° |
C15 | O14 | C2 | 123.7° | 117.0° |
O20 | S19 | C12 | 106.0° | 108.6° |
S19 | C12 | C11 | 113.1° | 109.5° |
S19 | C12 | H12 | 108.6° | 109.4° |
S19 | C12 | H13 | 108.6° | 109.5° |
O14 | C2 | C1 | 123.5° | 120.0° |
O14 | C2 | C3 | 115.5° | 120.1° |
C2 | C1 | C6 | 118.7° | 120.1° |
C1 | C2 | C3 | 120.9° | 119.9° |
C2 | C1 | H1 | 120.6° | 120.0° |
C1 | C6 | C5 | 120.8° | 120.1° |
C6 | C1 | H1 | 120.6° | 119.9° |
C1 | C6 | H4 | 119.6° | 120.0° |
C2 | C3 | C4 | 122.1° | 119.9° |
C2 | C3 | H2 | 119.0° | 120.0° |
C6 | C5 | C4 | 118.7° | 120.1° |
C6 | C5 | H3 | 120.7° | 120.0° |
C5 | C6 | H4 | 119.6° | 119.9° |
C12 | C11 | C9 | 113.2° | 109.5° |
C12 | C11 | H10 | 108.5° | 109.5° |
C12 | C11 | H11 | 108.5° | 109.5° |
C11 | C12 | H12 | 108.5° | 109.5° |
C11 | C12 | H13 | 108.5° | 109.5° |
C11 | C9 | C8 | 102.7° | 109.5° |
C11 | C9 | N10 | 110.9° | 109.5° |
C11 | C9 | H6 | 111.1° | 109.5° |
C9 | C11 | H10 | 108.5° | 109.5° |
C9 | C11 | H11 | 108.5° | 109.5° |
C3 | C4 | C5 | 118.8° | 119.9° |
C3 | C4 | N7 | 114.6° | 120.1° |
C4 | C3 | H2 | 119.0° | 120.0° |
C5 | C4 | N7 | 126.7° | 120.0° |
C4 | C5 | H3 | 120.6° | 120.0° |
C4 | N7 | C8 | 126.5° | 120.0° |
C4 | N7 | H5 | 116.8° | 120.0° |
N7 | C8 | O13 | 126.4° | 120.0° |
N7 | C8 | C9 | 117.0° | 120.0° |
C8 | N7 | H5 | 116.8° | 120.0° |
O13 | C8 | C9 | 116.4° | 120.0° |
C8 | C9 | N10 | 108.1° | 109.4° |
C8 | C9 | H6 | 111.8° | 109.4° |
N10 | C9 | H6 | 111.9° | 109.5° |
C9 | N10 | H7 | 109.5° | 111.0° |
C9 | N10 | H8 | 109.5° | 111.0° |
H7 | N10 | H8 | 109.5° | 111.0° |
H10 | C11 | H11 | 109.5° | 109.4° |
H12 | C12 | H13 | 109.5° | 109.5° |
H14 | C21 | H15 | 109.4° | 109.4° |
H14 | C21 | H16 | 109.5° | 109.5° |
H15 | C21 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F18 | C15 | F16 | F17 | 120.4° | 120.1° |
F18 | C15 | F16 | O14 | 121.8° | 119.9° |
F18 | C15 | F17 | O14 | 121.3° | 120.0° |
F18 | C15 | O14 | C2 | 59.4° | 180.0° |
C21 | S19 | O22 | O20 | 121.5° | 125.0° |
C21 | S19 | O22 | C12 | 120.6° | 110.1° |
C21 | S19 | O20 | C12 | 119.6° | 110.1° |
C21 | S19 | C12 | C11 | 61.7° | 180.0° |
C21 | S19 | C12 | H12 | 58.8° | 60.0° |
C21 | S19 | C12 | H13 | 177.7° | 60.0° |
S19 | C21 | H14 | H15 | 120.0° | 120.0° |
S19 | C21 | H14 | H16 | 120.0° | 120.0° |
S19 | C21 | H15 | H16 | 120.0° | 120.0° |
F16 | C15 | F17 | O14 | 120.7° | 120.0° |
F16 | C15 | O14 | C2 | 58.3° | 60.0° |
O22 | S19 | O20 | C12 | 121.2° | 125.0° |
O22 | S19 | C12 | C11 | 57.2° | 65.5° |
O22 | S19 | C12 | H12 | 177.7° | 174.5° |
O22 | S19 | C12 | H13 | 63.4° | 54.5° |
O22 | S19 | C21 | H14 | 180.0° | 174.5° |
O22 | S19 | C21 | H15 | 60.0° | 54.6° |
O22 | S19 | C21 | H16 | 60.0° | 65.5° |
F17 | C15 | O14 | C2 | 179.2° | 60.0° |
C15 | O14 | C2 | C1 | 68.1° | 0.0° |
C15 | O14 | C2 | C3 | 115.2° | 180.0° |
O20 | S19 | C12 | C11 | 178.0° | 65.5° |
O20 | S19 | C12 | H12 | 61.5° | 54.5° |
O20 | S19 | C12 | H13 | 57.5° | 174.5° |
O20 | S19 | C21 | H14 | 58.6° | 54.5° |
O20 | S19 | C21 | H15 | 178.6° | 174.5° |
O20 | S19 | C21 | H16 | 61.4° | 65.5° |
S19 | C12 | C11 | H12 | 120.5° | 119.9° |
S19 | C12 | C11 | H13 | 120.5° | 120.0° |
S19 | C12 | C11 | C9 | 179.7° | 180.0° |
S19 | C12 | C11 | H10 | 59.1° | 60.0° |
S19 | C12 | C11 | H11 | 59.8° | 60.0° |
S19 | C12 | H12 | H13 | 118.3° | 120.0° |
C12 | S19 | C21 | H14 | 58.5° | 60.0° |
C12 | S19 | C21 | H15 | 61.4° | 59.9° |
C12 | S19 | C21 | H16 | 178.6° | 180.0° |
O14 | C2 | C1 | C3 | 176.5° | 180.0° |
O14 | C2 | C1 | C6 | 177.3° | 180.0° |
O14 | C2 | C3 | C4 | 178.4° | 180.0° |
O14 | C2 | C1 | H1 | 2.7° | 0.3° |
O14 | C2 | C3 | H2 | 1.6° | 0.0° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C2 | C1 | C6 | C5 | 0.1° | 0.0° |
C1 | C2 | C3 | C4 | 1.6° | 0.0° |
C1 | C2 | C3 | H2 | 178.4° | 180.0° |
C2 | C1 | C6 | H4 | 179.9° | 180.0° |
C6 | C1 | C2 | C3 | 0.8° | 0.0° |
C1 | C6 | C5 | H4 | 180.0° | 180.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.0° |
C1 | C6 | C5 | H3 | 179.8° | 180.0° |
C2 | C3 | C4 | H2 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 1.5° | 0.0° |
C2 | C3 | C4 | N7 | 178.9° | 180.0° |
C3 | C2 | C1 | H1 | 179.2° | 179.7° |
C6 | C5 | C4 | C3 | 0.6° | 0.0° |
C6 | C5 | C4 | H3 | 180.0° | 180.0° |
C6 | C5 | C4 | N7 | 179.8° | 180.0° |
C5 | C6 | C1 | H1 | 179.9° | 179.7° |
C12 | C11 | C9 | H10 | 120.5° | 120.0° |
C12 | C11 | C9 | H11 | 120.6° | 120.0° |
C12 | C11 | C9 | C8 | 168.1° | 175.0° |
C12 | C11 | C9 | N10 | 76.6° | 65.0° |
C12 | C11 | C9 | H6 | 48.4° | 55.0° |
C12 | C11 | H10 | H11 | 118.3° | 120.0° |
C11 | C12 | H12 | H13 | 118.3° | 120.1° |
C11 | C9 | C8 | N7 | 81.0° | 80.0° |
C11 | C9 | C8 | O13 | 94.3° | 100.0° |
C11 | C9 | C8 | N10 | 117.2° | 120.0° |
C11 | C9 | C8 | H6 | 119.2° | 120.0° |
C11 | C9 | N10 | H6 | 124.6° | 120.0° |
C11 | C9 | N10 | H7 | 180.0° | 63.9° |
C11 | C9 | N10 | H8 | 60.0° | 60.0° |
C9 | C11 | H10 | H11 | 118.3° | 120.0° |
C9 | C11 | C12 | H12 | 59.8° | 60.1° |
C9 | C11 | C12 | H13 | 59.1° | 60.0° |
C3 | C4 | C5 | N7 | 179.5° | 179.9° |
C3 | C4 | N7 | C8 | 179.5° | 33.4° |
C3 | C4 | C5 | H3 | 179.4° | 179.9° |
C3 | C4 | N7 | H5 | 0.4° | 146.7° |
C5 | C4 | N7 | C8 | 0.0° | 146.7° |
C5 | C4 | C3 | H2 | 178.5° | 180.0° |
C4 | C5 | C6 | H4 | 179.9° | 180.0° |
C5 | C4 | N7 | H5 | 180.0° | 33.2° |
C4 | N7 | C8 | H5 | 180.0° | 179.9° |
C4 | N7 | C8 | O13 | 6.9° | 5.2° |
C4 | N7 | C8 | C9 | 178.4° | 174.7° |
N7 | C4 | C3 | H2 | 1.1° | 0.0° |
N7 | C4 | C5 | H3 | 0.2° | 0.0° |
N7 | C8 | O13 | C9 | 174.8° | 179.9° |
N7 | C8 | C9 | N10 | 161.8° | 160.0° |
N7 | C8 | C9 | H6 | 38.2° | 40.1° |
O13 | C8 | C9 | N10 | 22.9° | 20.1° |
O13 | C8 | N7 | H5 | 173.1° | 174.7° |
O13 | C8 | C9 | H6 | 146.5° | 140.0° |
C8 | C9 | N10 | H6 | 123.6° | 119.9° |
C9 | C8 | N7 | H5 | 1.6° | 5.4° |
C8 | C9 | N10 | H7 | 68.2° | 176.0° |
C8 | C9 | N10 | H8 | 171.8° | 60.1° |
C8 | C9 | C11 | H10 | 71.3° | 55.0° |
C8 | C9 | C11 | H11 | 47.6° | 65.0° |
C9 | N10 | H7 | H8 | 120.0° | 123.9° |
N10 | C9 | C11 | H10 | 43.9° | 175.0° |
N10 | C9 | C11 | H11 | 162.8° | 55.0° |
H1 | C1 | C6 | H4 | 0.1° | 0.3° |
H3 | C5 | C6 | H4 | 0.1° | 0.0° |
H6 | C9 | N10 | H7 | 55.3° | 56.1° |
H6 | C9 | N10 | H8 | 64.7° | 180.0° |
H6 | C9 | C11 | H10 | 169.0° | 65.0° |
H6 | C9 | C11 | H11 | 72.1° | 175.0° |
H10 | C11 | C12 | H12 | 179.6° | 179.9° |
H10 | C11 | C12 | H13 | 61.5° | 60.0° |
H11 | C11 | C12 | H12 | 60.8° | 60.0° |
H11 | C11 | C12 | H13 | 179.7° | 180.0° |
H14 | C21 | H15 | H16 | 120.0° | 120.0° |