94F
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O15 | C12 | doub | 1.21Å | 1.22Å | |
F26 | C25 | sing | 1.40Å | 1.35Å | |
F28 | C25 | sing | 1.40Å | 1.36Å | |
F27 | C25 | sing | 1.40Å | 1.36Å | |
C14 | C13 | sing | 1.53Å | 1.51Å | |
C10 | N11 | sing | 1.47Å | 1.45Å | |
C10 | C9 | sing | 1.53Å | 1.51Å | |
C25 | C24 | sing | 1.51Å | 1.48Å | |
C12 | C13 | sing | 1.51Å | 1.48Å | |
C12 | N11 | sing | 1.35Å | 1.38Å | |
N11 | C16 | sing | 1.47Å | 1.45Å | |
C9 | N8 | sing | 1.47Å | 1.45Å | |
C24 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
N6 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
N6 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
C5 | N4 | sing | 1.31Å | 1.33Å | Aromatic |
C16 | C17 | sing | 1.53Å | 1.52Å | |
C17 | N8 | sing | 1.47Å | 1.46Å | |
N8 | C7 | sing | 1.38Å | 1.42Å | |
C7 | C18 | doub | 1.42Å | 1.39Å | Aromatic |
N4 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
C3 | C18 | sing | 1.42Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
F1 | C2 | sing | 1.35Å | 1.35Å | |
C19 | C20 | doub | 1.36Å | 1.38Å | Aromatic |
C2 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
C20 | CL | sing | 1.74Å | 1.73Å | |
C22 | C23 | sing | 1.48Å | 1.44Å | |
C23 | C32 | doub | 1.39Å | 1.38Å | Aromatic |
C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
C31 | H1 | sing | 1.08Å | 1.08Å | |
C30 | H2 | sing | 1.08Å | 1.08Å | |
C32 | H3 | sing | 1.08Å | 1.08Å | |
C29 | H4 | sing | 1.08Å | 1.08Å | |
C19 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O15 | C12 | C13 | 119.8° | 120.0° |
O15 | C12 | N11 | 124.6° | 120.0° |
F26 | C25 | F28 | 106.9° | 109.5° |
F26 | C25 | F27 | 106.6° | 109.5° |
F26 | C25 | C24 | 112.1° | 109.5° |
F28 | C25 | F27 | 106.1° | 109.5° |
F28 | C25 | C24 | 110.7° | 109.5° |
F27 | C25 | C24 | 114.1° | 109.4° |
C14 | C13 | C12 | 110.8° | 109.5° |
C13 | C14 | H7 | 109.5° | 109.5° |
C13 | C14 | H8 | 109.5° | 109.4° |
C13 | C14 | H9 | 109.4° | 109.4° |
C14 | C13 | H10 | 109.1° | 109.4° |
C14 | C13 | H11 | 109.2° | 109.5° |
N11 | C10 | C9 | 112.9° | 108.5° |
C10 | N11 | C12 | 117.0° | 120.9° |
C10 | N11 | C16 | 117.6° | 118.2° |
N11 | C10 | H16 | 108.6° | 109.6° |
N11 | C10 | H17 | 108.6° | 109.6° |
C10 | C9 | N8 | 112.6° | 109.4° |
C10 | C9 | H12 | 108.7° | 109.5° |
C10 | C9 | H13 | 108.7° | 109.5° |
C9 | C10 | H16 | 108.6° | 109.6° |
C9 | C10 | H17 | 108.6° | 109.6° |
C25 | C24 | C29 | 119.8° | 120.1° |
C25 | C24 | C23 | 119.8° | 120.0° |
C13 | C12 | N11 | 115.5° | 120.0° |
C12 | C13 | H10 | 109.2° | 109.5° |
C12 | C13 | H11 | 109.1° | 109.5° |
C12 | N11 | C16 | 122.3° | 120.9° |
N11 | C16 | C17 | 111.1° | 108.5° |
N11 | C16 | H18 | 109.1° | 109.6° |
N11 | C16 | H19 | 109.1° | 109.7° |
C9 | N8 | C17 | 116.4° | 111.3° |
C9 | N8 | C7 | 114.7° | 111.0° |
N8 | C9 | H12 | 108.7° | 109.5° |
N8 | C9 | H13 | 108.7° | 109.5° |
C29 | C24 | C23 | 120.4° | 119.9° |
C24 | C29 | C30 | 120.3° | 120.1° |
C24 | C29 | H4 | 119.8° | 119.9° |
C24 | C23 | C22 | 124.0° | 120.2° |
C24 | C23 | C32 | 118.8° | 119.7° |
C29 | C30 | C31 | 119.8° | 120.3° |
C29 | C30 | H2 | 120.1° | 119.8° |
C30 | C29 | H4 | 119.9° | 120.0° |
C5 | N6 | C7 | 117.0° | 121.5° |
N6 | C5 | N4 | 126.8° | 122.9° |
N6 | C5 | H6 | 116.6° | 118.5° |
N6 | C7 | N8 | 116.3° | 120.9° |
N6 | C7 | C18 | 120.6° | 118.2° |
C5 | N4 | C3 | 115.9° | 120.4° |
N4 | C5 | H6 | 116.6° | 118.5° |
C16 | C17 | N8 | 110.0° | 109.4° |
C16 | C17 | H14 | 109.4° | 109.5° |
C16 | C17 | H15 | 109.3° | 109.5° |
C17 | C16 | H18 | 109.0° | 109.7° |
C17 | C16 | H19 | 109.1° | 109.7° |
C17 | N8 | C7 | 111.0° | 111.0° |
N8 | C17 | H14 | 109.3° | 109.5° |
N8 | C17 | H15 | 109.3° | 109.5° |
N8 | C7 | C18 | 123.1° | 120.9° |
C7 | C18 | C3 | 117.7° | 118.1° |
C7 | C18 | C19 | 123.4° | 121.9° |
N4 | C3 | C18 | 122.0° | 118.8° |
N4 | C3 | C2 | 119.3° | 121.8° |
C18 | C3 | C2 | 118.7° | 119.4° |
C3 | C18 | C19 | 118.9° | 120.0° |
C3 | C2 | F1 | 118.6° | 120.4° |
C3 | C2 | C22 | 122.8° | 119.3° |
C18 | C19 | C20 | 121.5° | 119.8° |
C18 | C19 | H5 | 119.2° | 120.1° |
F1 | C2 | C22 | 118.6° | 120.3° |
C19 | C20 | C22 | 119.8° | 120.7° |
C19 | C20 | CL | 120.5° | 119.6° |
C20 | C19 | H5 | 119.3° | 120.1° |
C2 | C22 | C20 | 118.3° | 120.6° |
C2 | C22 | C23 | 119.5° | 119.7° |
C22 | C20 | CL | 119.7° | 119.7° |
C20 | C22 | C23 | 122.1° | 119.7° |
C22 | C23 | C32 | 117.2° | 120.1° |
C23 | C32 | C31 | 121.0° | 119.9° |
C23 | C32 | H3 | 119.5° | 120.0° |
C30 | C31 | C32 | 119.6° | 120.1° |
C30 | C31 | H1 | 120.2° | 120.0° |
C31 | C30 | H2 | 120.1° | 119.9° |
C32 | C31 | H1 | 120.2° | 119.9° |
C31 | C32 | H3 | 119.5° | 120.1° |
H7 | C14 | H8 | 109.5° | 109.5° |
H7 | C14 | H9 | 109.5° | 109.5° |
H8 | C14 | H9 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.4° | 109.5° |
H12 | C9 | H13 | 109.5° | 109.5° |
H14 | C17 | H15 | 109.4° | 109.4° |
H16 | C10 | H17 | 109.5° | 109.8° |
H18 | C16 | H19 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O15 | C12 | C13 | C14 | 66.3° | 0.1° |
O15 | C12 | N11 | C10 | 5.9° | 0.0° |
O15 | C12 | C13 | N11 | 179.0° | 179.9° |
O15 | C12 | N11 | C16 | 165.6° | 179.9° |
O15 | C12 | C13 | H10 | 173.5° | 120.0° |
O15 | C12 | C13 | H11 | 53.9° | 120.0° |
F26 | C25 | F28 | F27 | 113.4° | 120.0° |
F26 | C25 | F28 | C24 | 122.4° | 120.0° |
F26 | C25 | F27 | C24 | 124.3° | 120.0° |
F26 | C25 | C24 | C29 | 13.1° | 0.0° |
F26 | C25 | C24 | C23 | 166.8° | 179.8° |
F28 | C25 | F27 | C24 | 122.1° | 120.0° |
F28 | C25 | C24 | C29 | 106.2° | 120.0° |
F28 | C25 | C24 | C23 | 73.9° | 60.2° |
F27 | C25 | C24 | C29 | 134.3° | 120.0° |
F27 | C25 | C24 | C23 | 45.6° | 59.8° |
C14 | C13 | C12 | H10 | 120.2° | 120.0° |
C14 | C13 | C12 | H11 | 120.2° | 120.0° |
C14 | C13 | C12 | N11 | 114.7° | 180.0° |
C13 | C14 | H7 | H8 | 120.0° | 120.0° |
C13 | C14 | H7 | H9 | 120.0° | 120.0° |
C13 | C14 | H8 | H9 | 120.0° | 119.9° |
C14 | C13 | H10 | H11 | 119.4° | 120.0° |
N11 | C10 | C9 | H16 | 120.5° | 119.7° |
N11 | C10 | C9 | H17 | 120.5° | 119.7° |
C10 | N11 | C12 | C13 | 175.1° | 180.0° |
C10 | N11 | C12 | C16 | 159.7° | 180.0° |
N11 | C10 | C9 | N8 | 47.8° | 53.8° |
C10 | N11 | C16 | C17 | 15.2° | 51.2° |
N11 | C10 | C9 | H12 | 72.7° | 173.8° |
N11 | C10 | C9 | H13 | 168.2° | 66.2° |
N11 | C10 | H16 | H17 | 118.4° | 120.5° |
C10 | N11 | C16 | H18 | 135.5° | 68.5° |
C10 | N11 | C16 | H19 | 105.0° | 171.0° |
C9 | C10 | N11 | C12 | 162.8° | 128.9° |
C9 | C10 | N11 | C16 | 36.5° | 51.2° |
C10 | C9 | N8 | H12 | 120.5° | 120.0° |
C10 | C9 | N8 | H13 | 120.5° | 120.0° |
C10 | C9 | N8 | C17 | 5.4° | 63.1° |
C10 | C9 | N8 | C7 | 126.6° | 172.7° |
C10 | C9 | H12 | H13 | 118.6° | 120.1° |
C9 | C10 | H16 | H17 | 118.4° | 120.5° |
C25 | C24 | C29 | C23 | 179.9° | 179.8° |
C25 | C24 | C29 | C30 | 179.7° | 180.0° |
C25 | C24 | C23 | C22 | 0.3° | 0.0° |
C25 | C24 | C23 | C32 | 179.6° | 180.0° |
C25 | C24 | C29 | H4 | 0.3° | 0.0° |
C13 | C12 | N11 | C16 | 15.4° | 0.0° |
C12 | C13 | C14 | H7 | 180.0° | 60.0° |
C12 | C13 | C14 | H8 | 60.0° | 60.0° |
C12 | C13 | C14 | H9 | 60.0° | 180.0° |
C12 | C13 | H10 | H11 | 119.4° | 120.0° |
C12 | N11 | C16 | C17 | 144.3° | 128.8° |
N11 | C12 | C13 | H10 | 5.5° | 60.0° |
N11 | C12 | C13 | H11 | 125.1° | 60.0° |
C12 | N11 | C10 | H16 | 42.3° | 9.2° |
C12 | N11 | C10 | H17 | 76.7° | 111.5° |
C12 | N11 | C16 | H18 | 24.1° | 111.4° |
C12 | N11 | C16 | H19 | 95.4° | 9.0° |
N11 | C16 | C17 | H18 | 120.2° | 119.7° |
N11 | C16 | C17 | H19 | 120.2° | 119.9° |
N11 | C16 | C17 | N8 | 57.0° | 53.8° |
N11 | C16 | C17 | H14 | 63.1° | 66.1° |
N11 | C16 | C17 | H15 | 177.1° | 173.9° |
C16 | N11 | C10 | H16 | 157.0° | 170.9° |
C16 | N11 | C10 | H17 | 84.0° | 68.5° |
N11 | C16 | H18 | H19 | 119.3° | 120.5° |
C9 | N8 | C7 | N6 | 131.2° | 62.2° |
C9 | N8 | C17 | C16 | 46.0° | 63.1° |
C9 | N8 | C17 | C7 | 133.7° | 124.2° |
C9 | N8 | C7 | C18 | 49.7° | 117.8° |
N8 | C9 | H12 | H13 | 118.6° | 120.1° |
C9 | N8 | C17 | H14 | 74.1° | 56.9° |
C9 | N8 | C17 | H15 | 166.1° | 176.9° |
N8 | C9 | C10 | H16 | 168.3° | 173.5° |
N8 | C9 | C10 | H17 | 72.7° | 65.9° |
C24 | C29 | C30 | H4 | 180.0° | 180.0° |
C29 | C24 | C23 | C22 | 179.7° | 179.8° |
C29 | C24 | C23 | C32 | 0.5° | 0.2° |
C24 | C29 | C30 | C31 | 0.0° | 0.0° |
C24 | C29 | C30 | H2 | 179.9° | 180.0° |
C23 | C24 | C29 | C30 | 0.4° | 0.2° |
C24 | C23 | C22 | C2 | 88.5° | 90.0° |
C24 | C23 | C22 | C20 | 94.9° | 89.9° |
C24 | C23 | C22 | C32 | 179.3° | 180.0° |
C24 | C23 | C32 | C31 | 0.2° | 0.1° |
C24 | C23 | C32 | H3 | 179.8° | 180.0° |
C23 | C24 | C29 | H4 | 179.6° | 179.8° |
C29 | C30 | C31 | H2 | 180.0° | 179.9° |
C29 | C30 | C31 | C32 | 0.2° | 0.3° |
C29 | C30 | C31 | H1 | 179.8° | 180.0° |
N6 | C5 | N4 | H6 | 180.0° | 180.0° |
C5 | N6 | C7 | N8 | 179.7° | 180.0° |
C5 | N6 | C7 | C18 | 0.6° | 0.0° |
N6 | C5 | N4 | C3 | 0.1° | 0.1° |
C7 | N6 | C5 | N4 | 0.5° | 0.0° |
N6 | C7 | N8 | C17 | 3.3° | 62.1° |
N6 | C7 | N8 | C18 | 179.1° | 180.0° |
N6 | C7 | C18 | C3 | 0.4° | 0.0° |
N6 | C7 | C18 | C19 | 179.6° | 179.9° |
C7 | N6 | C5 | H6 | 179.5° | 180.0° |
C5 | N4 | C3 | C18 | 0.1° | 0.1° |
C5 | N4 | C3 | C2 | 179.8° | 180.0° |
C16 | C17 | N8 | H14 | 120.1° | 120.0° |
C16 | C17 | N8 | H15 | 120.1° | 120.0° |
C16 | C17 | N8 | C7 | 179.7° | 172.8° |
C16 | C17 | H14 | H15 | 119.8° | 120.0° |
C17 | C16 | H18 | H19 | 119.3° | 120.4° |
C17 | N8 | C7 | C18 | 175.7° | 117.8° |
C17 | N8 | C9 | H12 | 115.1° | 177.0° |
C17 | N8 | C9 | H13 | 125.9° | 56.9° |
N8 | C17 | H14 | H15 | 119.8° | 120.1° |
N8 | C17 | C16 | H18 | 177.3° | 65.9° |
N8 | C17 | C16 | H19 | 63.2° | 173.7° |
N8 | C7 | C18 | C3 | 179.5° | 180.0° |
N8 | C7 | C18 | C19 | 1.3° | 0.1° |
C7 | N8 | C9 | H12 | 112.9° | 52.8° |
C7 | N8 | C9 | H13 | 6.2° | 67.3° |
C7 | N8 | C17 | H14 | 59.6° | 67.2° |
C7 | N8 | C17 | H15 | 60.2° | 52.7° |
C7 | C18 | C3 | N4 | 0.0° | 0.1° |
C7 | C18 | C3 | C19 | 179.3° | 179.9° |
C7 | C18 | C3 | C2 | 180.0° | 180.0° |
C7 | C18 | C19 | C20 | 179.7° | 180.0° |
C7 | C18 | C19 | H5 | 0.3° | 0.4° |
N4 | C3 | C18 | C2 | 179.9° | 180.0° |
N4 | C3 | C18 | C19 | 179.3° | 180.0° |
N4 | C3 | C2 | F1 | 0.8° | 0.0° |
N4 | C3 | C2 | C22 | 180.0° | 180.0° |
C3 | N4 | C5 | H6 | 179.9° | 180.0° |
C18 | C3 | C2 | F1 | 179.2° | 180.0° |
C3 | C18 | C19 | C20 | 1.1° | 0.1° |
C18 | C3 | C2 | C22 | 0.1° | 0.0° |
C3 | C18 | C19 | H5 | 178.9° | 179.7° |
C2 | C3 | C18 | C19 | 0.8° | 0.1° |
C3 | C2 | F1 | C22 | 179.2° | 180.0° |
C3 | C2 | C22 | C20 | 0.3° | 0.1° |
C3 | C2 | C22 | C23 | 176.4° | 180.0° |
C18 | C19 | C20 | H5 | 180.0° | 179.6° |
C18 | C19 | C20 | C22 | 0.8° | 0.0° |
C18 | C19 | C20 | CL | 179.3° | 179.7° |
F1 | C2 | C22 | C20 | 178.9° | 180.0° |
F1 | C2 | C22 | C23 | 4.4° | 0.1° |
C19 | C20 | C22 | C2 | 0.1° | 0.0° |
C19 | C20 | C22 | CL | 179.9° | 179.7° |
C19 | C20 | C22 | C23 | 176.7° | 180.0° |
C2 | C22 | C20 | C23 | 176.6° | 179.9° |
C2 | C22 | C20 | CL | 180.0° | 179.8° |
C2 | C22 | C23 | C32 | 90.8° | 90.0° |
C20 | C22 | C23 | C32 | 85.8° | 90.0° |
C22 | C20 | C19 | H5 | 179.2° | 179.7° |
CL | C20 | C22 | C23 | 3.4° | 0.3° |
CL | C20 | C19 | H5 | 0.7° | 0.1° |
C22 | C23 | C32 | C31 | 179.6° | 180.0° |
C22 | C23 | C32 | H3 | 0.4° | 0.0° |
C23 | C32 | C31 | C30 | 0.1° | 0.3° |
C23 | C32 | C31 | H3 | 180.0° | 179.9° |
C23 | C32 | C31 | H1 | 179.9° | 179.9° |
C30 | C31 | C32 | H1 | 180.0° | 179.8° |
C30 | C31 | C32 | H3 | 179.9° | 179.8° |
C31 | C30 | C29 | H4 | 180.0° | 180.0° |
C32 | C31 | C30 | H2 | 179.8° | 179.8° |
H1 | C31 | C30 | H2 | 0.2° | 0.0° |
H1 | C31 | C32 | H3 | 0.1° | 0.0° |
H2 | C30 | C29 | H4 | 0.1° | 0.0° |
H7 | C14 | H8 | H9 | 120.0° | 120.1° |
H7 | C14 | C13 | H10 | 59.8° | 60.0° |
H7 | C14 | C13 | H11 | 59.8° | 180.0° |
H8 | C14 | C13 | H10 | 60.2° | 180.0° |
H8 | C14 | C13 | H11 | 179.8° | 60.0° |
H9 | C14 | C13 | H10 | 179.8° | 60.0° |
H9 | C14 | C13 | H11 | 60.2° | 60.0° |
H12 | C9 | C10 | H16 | 47.8° | 66.5° |
H12 | C9 | C10 | H17 | 166.8° | 54.1° |
H13 | C9 | C10 | H16 | 71.3° | 53.5° |
H13 | C9 | C10 | H17 | 47.7° | 174.2° |
H14 | C17 | C16 | H18 | 57.2° | 174.2° |
H14 | C17 | C16 | H19 | 176.7° | 53.7° |
H15 | C17 | C16 | H18 | 62.7° | 54.2° |
H15 | C17 | C16 | H19 | 56.9° | 66.2° |