8XV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F24 | C21 | sing | 1.35Å | 1.36Å | |
C22 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
C23 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
C20 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
C17 | N18 | sing | 1.38Å | 1.43Å | |
C16 | C15 | sing | 1.47Å | 1.45Å | |
C25 | C26 | sing | 1.53Å | 1.52Å | |
C25 | N18 | sing | 1.46Å | 1.48Å | |
C26 | C27 | sing | 1.53Å | 1.54Å | |
N18 | C19 | sing | 1.34Å | 1.41Å | |
C15 | O29 | sing | 1.35Å | 1.33Å | |
C15 | C14 | doub | 1.39Å | 1.40Å | |
C19 | C14 | sing | 1.42Å | 1.45Å | |
C19 | O28 | doub | 1.22Å | 1.23Å | |
C27 | C30 | sing | 1.53Å | 1.50Å | |
C27 | C31 | sing | 1.53Å | 1.49Å | |
C14 | C10 | sing | 1.47Å | 1.52Å | |
C30 | C31 | sing | 1.53Å | 1.50Å | |
C10 | N9 | doub | 1.30Å | 1.32Å | |
C10 | N11 | sing | 1.36Å | 1.38Å | |
N9 | S8 | sing | 1.66Å | 1.59Å | |
N11 | C2 | sing | 1.40Å | 1.40Å | |
O12 | S8 | doub | 1.42Å | 1.44Å | |
S8 | C1 | sing | 1.76Å | 1.75Å | |
S8 | O13 | doub | 1.42Å | 1.43Å | |
C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | O7 | sing | 1.36Å | 1.38Å | |
O7 | C32 | sing | 1.43Å | 1.43Å | |
C32 | C33 | sing | 1.51Å | 1.51Å | |
N34 | C33 | sing | 1.35Å | 1.32Å | |
C33 | O35 | doub | 1.21Å | 1.23Å | |
C20 | H40 | sing | 1.08Å | 1.08Å | |
C22 | H41 | sing | 1.08Å | 1.08Å | |
C23 | H42 | sing | 1.08Å | 1.08Å | |
C27 | H47 | sing | 1.09Å | 1.10Å | |
C3 | H36 | sing | 1.08Å | 1.08Å | |
C4 | H37 | sing | 1.08Å | 1.08Å | |
C6 | H38 | sing | 1.08Å | 1.08Å | |
N11 | H39 | sing | 0.97Å | 1.00Å | |
C25 | H44 | sing | 1.09Å | 1.10Å | |
C25 | H43 | sing | 1.09Å | 1.10Å | |
C26 | H46 | sing | 1.09Å | 1.10Å | |
C26 | H45 | sing | 1.09Å | 1.10Å | |
O29 | H48 | sing | 0.97Å | 0.95Å | |
C30 | H50 | sing | 1.09Å | 1.10Å | |
C30 | H49 | sing | 1.09Å | 1.10Å | |
C31 | H51 | sing | 1.09Å | 1.10Å | |
C31 | H52 | sing | 1.09Å | 1.10Å | |
C32 | H54 | sing | 1.09Å | 1.10Å | |
C32 | H53 | sing | 1.09Å | 1.10Å | |
N34 | H55 | sing | 0.97Å | 1.00Å | |
N34 | H56 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F24 | C21 | C22 | 118.5° | 119.9° |
F24 | C21 | C20 | 118.0° | 119.9° |
C21 | C22 | C23 | 118.4° | 120.7° |
C22 | C21 | C20 | 123.5° | 120.3° |
C21 | C22 | H41 | 120.8° | 119.6° |
C22 | C23 | C17 | 120.7° | 120.0° |
C23 | C22 | H41 | 120.8° | 119.7° |
C22 | C23 | H42 | 119.6° | 120.0° |
C21 | C20 | C16 | 118.7° | 119.6° |
C21 | C20 | H40 | 120.7° | 120.1° |
C23 | C17 | C16 | 119.4° | 119.4° |
C23 | C17 | N18 | 121.5° | 120.6° |
C17 | C23 | H42 | 119.7° | 120.0° |
C20 | C16 | C17 | 119.3° | 120.0° |
C20 | C16 | C15 | 121.5° | 120.9° |
C16 | C20 | H40 | 120.6° | 120.2° |
C16 | C17 | N18 | 118.9° | 120.0° |
C17 | C16 | C15 | 118.9° | 119.1° |
C17 | N18 | C25 | 120.9° | 119.3° |
C17 | N18 | C19 | 123.0° | 121.6° |
C16 | C15 | O29 | 115.2° | 121.0° |
C16 | C15 | C14 | 121.2° | 118.1° |
C26 | C25 | N18 | 112.5° | 109.5° |
C25 | C26 | C27 | 110.0° | 109.4° |
C26 | C25 | H44 | 108.7° | 109.5° |
C26 | C25 | H43 | 108.7° | 109.5° |
C25 | C26 | H46 | 109.3° | 109.5° |
C25 | C26 | H45 | 109.3° | 109.5° |
C25 | N18 | C19 | 115.9° | 119.2° |
N18 | C25 | H44 | 108.7° | 109.5° |
N18 | C25 | H43 | 108.7° | 109.4° |
C26 | C27 | C30 | 121.7° | 117.5° |
C26 | C27 | C31 | 120.3° | 117.5° |
C26 | C27 | H47 | 114.3° | 115.6° |
C27 | C26 | H46 | 109.3° | 109.5° |
C27 | C26 | H45 | 109.3° | 109.4° |
N18 | C19 | C14 | 117.4° | 121.6° |
N18 | C19 | O28 | 119.9° | 119.2° |
O29 | C15 | C14 | 123.4° | 120.9° |
C15 | O29 | H48 | 109.5° | 114.0° |
C15 | C14 | C19 | 120.2° | 119.7° |
C15 | C14 | C10 | 120.0° | 120.1° |
C14 | C19 | O28 | 122.7° | 119.2° |
C19 | C14 | C10 | 119.2° | 120.2° |
C30 | C27 | C31 | 60.2° | 60.0° |
C27 | C30 | C31 | 59.6° | 60.0° |
C30 | C27 | H47 | 114.8° | 117.5° |
C27 | C30 | H50 | 120.1° | 117.5° |
C27 | C30 | H49 | 120.1° | 117.5° |
C27 | C31 | C30 | 60.3° | 60.0° |
C31 | C27 | H47 | 115.0° | 117.5° |
C27 | C31 | H51 | 120.0° | 117.5° |
C27 | C31 | H52 | 120.0° | 117.5° |
C14 | C10 | N9 | 117.3° | 117.3° |
C14 | C10 | N11 | 119.0° | 117.2° |
C31 | C30 | H50 | 120.1° | 117.5° |
C31 | C30 | H49 | 120.1° | 117.5° |
C30 | C31 | H51 | 119.9° | 117.5° |
C30 | C31 | H52 | 119.9° | 117.5° |
N9 | C10 | N11 | 123.7° | 125.5° |
C10 | N9 | S8 | 123.7° | 120.9° |
C10 | N11 | C2 | 122.1° | 124.4° |
C10 | N11 | H39 | 119.0° | 117.9° |
N9 | S8 | O12 | 109.1° | 106.7° |
N9 | S8 | C1 | 105.6° | 106.0° |
N9 | S8 | O13 | 109.0° | 106.6° |
N11 | C2 | C1 | 121.0° | 120.2° |
N11 | C2 | C3 | 120.6° | 120.4° |
C2 | N11 | H39 | 118.9° | 117.8° |
O12 | S8 | C1 | 108.9° | 106.6° |
O12 | S8 | O13 | 115.5° | 123.3° |
C1 | S8 | O13 | 108.4° | 106.5° |
S8 | C1 | C2 | 118.4° | 118.6° |
S8 | C1 | C6 | 120.8° | 120.7° |
C1 | C2 | C3 | 118.3° | 119.5° |
C2 | C1 | C6 | 120.8° | 120.6° |
C2 | C3 | C4 | 121.0° | 120.0° |
C2 | C3 | H36 | 119.5° | 120.0° |
C1 | C6 | C5 | 120.0° | 119.8° |
C1 | C6 | H38 | 120.1° | 120.2° |
C3 | C4 | C5 | 119.7° | 120.3° |
C4 | C3 | H36 | 119.5° | 120.0° |
C3 | C4 | H37 | 120.1° | 119.9° |
C6 | C5 | C4 | 120.2° | 119.9° |
C6 | C5 | O7 | 121.3° | 120.0° |
C5 | C6 | H38 | 120.0° | 120.1° |
C4 | C5 | O7 | 118.5° | 120.0° |
C5 | C4 | H37 | 120.1° | 119.9° |
C5 | O7 | C32 | 119.1° | 117.0° |
O7 | C32 | C33 | 110.0° | 109.5° |
O7 | C32 | H54 | 109.3° | 109.5° |
O7 | C32 | H53 | 109.3° | 109.5° |
C32 | C33 | N34 | 116.4° | 120.0° |
C32 | C33 | O35 | 120.2° | 120.0° |
C33 | C32 | H54 | 109.3° | 109.5° |
C33 | C32 | H53 | 109.3° | 109.5° |
N34 | C33 | O35 | 123.3° | 120.0° |
C33 | N34 | H55 | 120.0° | 120.0° |
C33 | N34 | H56 | 120.0° | 120.0° |
H44 | C25 | H43 | 109.5° | 109.4° |
H46 | C26 | H45 | 109.4° | 109.5° |
H50 | C30 | H49 | 109.4° | 115.6° |
H51 | C31 | H52 | 109.5° | 115.5° |
H54 | C32 | H53 | 109.5° | 109.4° |
H55 | N34 | H56 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F24 | C21 | C22 | C20 | 179.2° | 179.9° |
F24 | C21 | C22 | C23 | 179.8° | 179.8° |
F24 | C21 | C20 | C16 | 179.6° | 180.0° |
F24 | C21 | C20 | H40 | 0.4° | 0.0° |
F24 | C21 | C22 | H41 | 0.2° | 0.0° |
C21 | C22 | C23 | H41 | 180.0° | 179.8° |
C21 | C22 | C23 | C17 | 0.9° | 0.5° |
C22 | C21 | C20 | C16 | 1.2° | 0.1° |
C22 | C21 | C20 | H40 | 178.8° | 179.9° |
C21 | C22 | C23 | H42 | 179.1° | 180.0° |
C23 | C22 | C21 | C20 | 0.6° | 0.3° |
C22 | C23 | C17 | H42 | 180.0° | 179.5° |
C22 | C23 | C17 | C16 | 1.7° | 0.4° |
C22 | C23 | C17 | N18 | 174.0° | 179.8° |
C21 | C20 | C16 | H40 | 180.0° | 180.0° |
C21 | C20 | C16 | C17 | 0.3° | 0.1° |
C21 | C20 | C16 | C15 | 173.8° | 179.9° |
C20 | C21 | C22 | H41 | 179.4° | 179.9° |
C23 | C17 | C16 | C20 | 1.1° | 0.2° |
C23 | C17 | C16 | N18 | 175.8° | 179.7° |
C23 | C17 | C16 | C15 | 175.4° | 179.8° |
C23 | C17 | N18 | C25 | 15.3° | 0.3° |
C23 | C17 | N18 | C19 | 171.0° | 179.8° |
C17 | C23 | C22 | H41 | 179.1° | 179.7° |
C20 | C16 | C17 | C15 | 174.3° | 180.0° |
C20 | C16 | C17 | N18 | 174.7° | 180.0° |
C20 | C16 | C15 | O29 | 16.7° | 0.0° |
C20 | C16 | C15 | C14 | 168.8° | 180.0° |
C16 | C17 | N18 | C25 | 169.0° | 180.0° |
C16 | C17 | N18 | C19 | 4.7° | 0.0° |
C17 | C16 | C15 | O29 | 169.2° | 180.0° |
C17 | C16 | C15 | C14 | 5.3° | 0.0° |
C17 | C16 | C20 | H40 | 179.7° | 180.0° |
C16 | C17 | C23 | H42 | 178.3° | 180.0° |
N18 | C17 | C16 | C15 | 0.4° | 0.0° |
C17 | N18 | C25 | C26 | 69.2° | 90.0° |
C17 | N18 | C25 | C19 | 174.1° | 180.0° |
C17 | N18 | C19 | C14 | 3.1° | 0.0° |
C17 | N18 | C19 | O28 | 177.1° | 180.0° |
N18 | C17 | C23 | H42 | 6.0° | 0.3° |
C17 | N18 | C25 | H44 | 51.3° | 150.0° |
C17 | N18 | C25 | H43 | 170.4° | 30.0° |
C16 | C15 | O29 | C14 | 174.4° | 180.0° |
C16 | C15 | C14 | C19 | 7.0° | 0.0° |
C16 | C15 | C14 | C10 | 164.2° | 180.0° |
C15 | C16 | C20 | H40 | 6.2° | 0.1° |
C16 | C15 | O29 | H48 | 180.0° | 174.8° |
C26 | C25 | N18 | H44 | 120.4° | 120.1° |
C26 | C25 | N18 | H43 | 120.4° | 120.0° |
C25 | C26 | C27 | H46 | 120.1° | 120.0° |
C25 | C26 | C27 | H45 | 120.1° | 120.0° |
C26 | C25 | N18 | C19 | 104.9° | 90.1° |
C25 | C26 | C27 | C30 | 157.3° | 174.9° |
C25 | C26 | C27 | C31 | 85.7° | 116.4° |
C25 | C26 | C27 | H47 | 57.6° | 29.3° |
C26 | C25 | H44 | H43 | 118.6° | 120.1° |
C25 | C26 | H46 | H45 | 119.7° | 120.1° |
N18 | C25 | C26 | C27 | 62.2° | 179.9° |
C25 | N18 | C19 | C14 | 170.8° | 180.0° |
C25 | N18 | C19 | O28 | 8.9° | 0.0° |
N18 | C25 | H44 | H43 | 118.7° | 119.9° |
N18 | C25 | C26 | H46 | 177.7° | 60.1° |
N18 | C25 | C26 | H45 | 57.9° | 60.0° |
C26 | C27 | C30 | C31 | 109.2° | 107.5° |
C26 | C27 | C30 | H47 | 145.0° | 144.9° |
C26 | C27 | C31 | H47 | 143.0° | 145.1° |
C27 | C26 | C25 | H44 | 177.3° | 60.0° |
C27 | C26 | C25 | H43 | 58.2° | 60.0° |
C27 | C26 | H46 | H45 | 119.7° | 120.0° |
C26 | C27 | C30 | H50 | 0.1° | 0.1° |
C26 | C27 | C30 | H49 | 141.4° | 145.0° |
C26 | C27 | C31 | H51 | 138.9° | 145.0° |
C26 | C27 | C31 | H52 | 2.0° | 0.0° |
N18 | C19 | C14 | C15 | 2.7° | 0.0° |
N18 | C19 | C14 | O28 | 179.8° | 180.0° |
N18 | C19 | C14 | C10 | 168.5° | 180.0° |
C19 | N18 | C25 | H44 | 134.6° | 30.0° |
C19 | N18 | C25 | H43 | 15.5° | 149.9° |
O29 | C15 | C14 | C19 | 167.1° | 180.0° |
O29 | C15 | C14 | C10 | 21.7° | 0.1° |
C15 | C14 | C19 | C10 | 171.3° | 179.9° |
C15 | C14 | C19 | O28 | 177.0° | 180.0° |
C15 | C14 | C10 | N9 | 4.9° | 65.7° |
C15 | C14 | C10 | N11 | 177.4° | 114.5° |
C14 | C15 | O29 | H48 | 5.6° | 5.2° |
C19 | C14 | C10 | N9 | 166.4° | 114.4° |
C19 | C14 | C10 | N11 | 11.3° | 65.5° |
O28 | C19 | C14 | C10 | 11.7° | 0.1° |
C30 | C27 | C31 | H47 | 105.4° | 107.5° |
C27 | C30 | C31 | H50 | 109.4° | 107.5° |
C27 | C30 | C31 | H49 | 109.3° | 107.5° |
C30 | C27 | C26 | H46 | 37.2° | 55.0° |
C30 | C27 | C26 | H45 | 82.6° | 65.0° |
C27 | C30 | H50 | H49 | 145.0° | 145.8° |
C30 | C27 | C31 | H51 | 109.5° | 107.5° |
C30 | C27 | C31 | H52 | 109.5° | 107.5° |
C31 | C27 | C26 | H46 | 34.4° | 123.6° |
C31 | C27 | C26 | H45 | 154.2° | 3.6° |
C27 | C31 | H51 | H52 | 144.6° | 145.7° |
C14 | C10 | N9 | N11 | 177.5° | 179.8° |
C14 | C10 | N9 | S8 | 179.1° | 179.5° |
C14 | C10 | N11 | C2 | 158.2° | 159.9° |
C14 | C10 | N11 | H39 | 21.8° | 20.4° |
C31 | C30 | H50 | H49 | 145.0° | 145.6° |
C30 | C31 | H51 | H52 | 144.5° | 145.7° |
N9 | C10 | N11 | C2 | 19.3° | 19.9° |
C10 | N9 | S8 | O12 | 135.5° | 127.8° |
C10 | N9 | S8 | C1 | 18.7° | 14.5° |
C10 | N9 | S8 | O13 | 97.6° | 98.7° |
N9 | C10 | N11 | H39 | 160.7° | 159.8° |
N11 | C10 | N9 | S8 | 3.4° | 0.3° |
C10 | N11 | C2 | H39 | 180.0° | 179.7° |
C10 | N11 | C2 | C1 | 21.0° | 19.1° |
C10 | N11 | C2 | C3 | 162.6° | 161.1° |
N9 | S8 | O12 | C1 | 114.7° | 112.9° |
N9 | S8 | O12 | O13 | 123.1° | 123.7° |
N9 | S8 | C1 | O13 | 116.6° | 113.2° |
N9 | S8 | C1 | C2 | 15.6° | 14.0° |
N9 | S8 | C1 | C6 | 167.4° | 165.6° |
N11 | C2 | C1 | S8 | 2.0° | 0.6° |
N11 | C2 | C1 | C3 | 176.4° | 179.8° |
N11 | C2 | C1 | C6 | 175.1° | 179.7° |
N11 | C2 | C3 | C4 | 175.4° | 179.8° |
N11 | C2 | C3 | H36 | 4.6° | 0.3° |
O12 | S8 | C1 | O13 | 126.4° | 133.3° |
O12 | S8 | C1 | C2 | 132.6° | 127.4° |
O12 | S8 | C1 | C6 | 50.4° | 52.2° |
S8 | C1 | C2 | C6 | 177.0° | 179.6° |
S8 | C1 | C2 | C3 | 178.4° | 179.6° |
S8 | C1 | C6 | C5 | 177.2° | 179.6° |
S8 | C1 | C6 | H38 | 2.8° | 0.5° |
O13 | S8 | C1 | C2 | 101.1° | 99.2° |
O13 | S8 | C1 | C6 | 76.0° | 81.1° |
C1 | C2 | C3 | C4 | 1.0° | 0.1° |
C2 | C1 | C6 | C5 | 0.2° | 0.0° |
C1 | C2 | C3 | H36 | 179.0° | 179.9° |
C2 | C1 | C6 | H38 | 179.8° | 179.9° |
C1 | C2 | N11 | H39 | 159.0° | 160.6° |
C3 | C2 | C1 | C6 | 1.3° | 0.1° |
C2 | C3 | C4 | H36 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.5° | 0.0° |
C2 | C3 | C4 | H37 | 179.5° | 180.0° |
C3 | C2 | N11 | H39 | 17.3° | 19.2° |
C1 | C6 | C5 | H38 | 180.0° | 179.9° |
C1 | C6 | C5 | C4 | 1.3° | 0.1° |
C1 | C6 | C5 | O7 | 177.6° | 180.0° |
C3 | C4 | C5 | C6 | 1.7° | 0.1° |
C3 | C4 | C5 | H37 | 180.0° | 180.0° |
C3 | C4 | C5 | O7 | 177.3° | 179.9° |
C6 | C5 | C4 | O7 | 179.0° | 180.0° |
C6 | C5 | O7 | C32 | 1.4° | 180.0° |
C6 | C5 | C4 | H37 | 178.3° | 180.0° |
C4 | C5 | O7 | C32 | 179.6° | 0.0° |
C5 | C4 | C3 | H36 | 179.5° | 179.9° |
C4 | C5 | C6 | H38 | 178.7° | 180.0° |
C5 | O7 | C32 | C33 | 171.9° | 180.0° |
O7 | C5 | C4 | H37 | 2.7° | 0.0° |
O7 | C5 | C6 | H38 | 2.3° | 0.1° |
C5 | O7 | C32 | H54 | 68.0° | 60.0° |
C5 | O7 | C32 | H53 | 51.9° | 60.0° |
O7 | C32 | C33 | H54 | 120.1° | 120.0° |
O7 | C32 | C33 | H53 | 120.1° | 120.0° |
O7 | C32 | C33 | N34 | 28.6° | 180.0° |
O7 | C32 | C33 | O35 | 154.0° | 0.0° |
O7 | C32 | H54 | H53 | 119.7° | 120.0° |
C32 | C33 | N34 | O35 | 177.3° | 180.0° |
C33 | C32 | H54 | H53 | 119.7° | 120.0° |
C32 | C33 | N34 | H55 | 177.4° | 180.0° |
C32 | C33 | N34 | H56 | 2.7° | 0.0° |
N34 | C33 | C32 | H54 | 148.7° | 60.0° |
N34 | C33 | C32 | H53 | 91.4° | 60.0° |
C33 | N34 | H55 | H56 | 179.9° | 180.0° |
O35 | C33 | C32 | H54 | 33.9° | 120.0° |
O35 | C33 | C32 | H53 | 86.0° | 120.0° |
O35 | C33 | N34 | H55 | 0.0° | 0.0° |
O35 | C33 | N34 | H56 | 180.0° | 180.0° |
H41 | C22 | C23 | H42 | 0.9° | 0.2° |
H47 | C27 | C26 | H46 | 177.7° | 90.6° |
H47 | C27 | C26 | H45 | 62.5° | 149.4° |
H47 | C27 | C30 | H50 | 144.9° | 145.1° |
H47 | C27 | C30 | H49 | 3.6° | 0.1° |
H47 | C27 | C31 | H51 | 4.1° | 0.1° |
H47 | C27 | C31 | H52 | 145.0° | 145.1° |
H36 | C3 | C4 | H37 | 0.5° | 0.1° |
H44 | C25 | C26 | H46 | 57.2° | 60.0° |
H44 | C25 | C26 | H45 | 62.6° | NaN° |
H43 | C25 | C26 | H46 | 61.9° | 180.0° |
H43 | C25 | C26 | H45 | 178.3° | 60.0° |
H50 | C30 | C31 | H51 | 141.1° | 145.0° |
H50 | C30 | C31 | H52 | 0.2° | 0.0° |
H49 | C30 | C31 | H51 | 0.2° | 0.0° |
H49 | C30 | C31 | H52 | 141.1° | 145.0° |