OSX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C14 | sing | 1.53Å | 1.51Å | |
C16 | C15 | sing | 1.53Å | 1.51Å | |
C14 | C13 | sing | 1.53Å | 1.48Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C13 | C12 | sing | 1.53Å | 1.51Å | |
C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C17 | sing | 1.51Å | 1.50Å | |
C12 | N10 | sing | 1.47Å | 1.45Å | |
C17 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
F26 | C25 | sing | 1.35Å | 1.34Å | |
C33 | N34 | doub | 1.31Å | 1.31Å | Aromatic |
C33 | N32 | sing | 1.35Å | 1.36Å | Aromatic |
C20 | C24 | sing | 1.48Å | 1.46Å | |
C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
N9 | N10 | sing | 1.40Å | 1.35Å | Aromatic |
N9 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
C25 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
CL28 | C27 | sing | 1.74Å | 1.73Å | |
N10 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
C24 | C31 | sing | 1.40Å | 1.40Å | Aromatic |
N34 | N35 | sing | 1.28Å | 1.38Å | Aromatic |
C27 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | N32 | sing | 1.40Å | 1.39Å | |
C31 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
N22 | C21 | sing | 1.32Å | 1.35Å | Aromatic |
N22 | O23 | sing | 1.42Å | 1.26Å | |
N32 | N36 | sing | 1.41Å | 1.34Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
N35 | N36 | doub | 1.29Å | 1.33Å | Aromatic |
C11 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.48Å | 1.46Å | |
C6 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
C6 | S5 | sing | 1.76Å | 1.72Å | Aromatic |
C1 | C2 | sing | 1.51Å | 1.47Å | |
C2 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
S5 | C4 | sing | 1.71Å | 1.72Å | Aromatic |
N3 | C4 | doub | 1.29Å | 1.32Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.08Å | 1.08Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
C29 | H18 | sing | 1.08Å | 1.08Å | |
C30 | H19 | sing | 1.08Å | 1.08Å | |
C33 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C16 | C15 | 60.0° | 60.0° |
C16 | C14 | C13 | 118.0° | 117.5° |
C16 | C14 | C15 | 60.0° | 60.0° |
C16 | C14 | H13 | 115.9° | 117.6° |
C14 | C16 | H14 | 120.0° | 117.5° |
C14 | C16 | H15 | 120.0° | 117.5° |
C16 | C15 | C14 | 60.0° | 60.0° |
C16 | C15 | H5 | 120.0° | 117.5° |
C16 | C15 | H6 | 120.0° | 117.5° |
C15 | C16 | H14 | 120.0° | 117.5° |
C15 | C16 | H15 | 120.0° | 117.5° |
C13 | C14 | C15 | 119.1° | 117.5° |
C14 | C13 | C12 | 110.7° | 109.5° |
C14 | C13 | H3 | 109.2° | 109.5° |
C14 | C13 | H4 | 109.2° | 109.4° |
C13 | C14 | H13 | 116.2° | 115.5° |
C14 | C15 | H5 | 120.0° | 117.5° |
C14 | C15 | H6 | 120.0° | 117.4° |
C15 | C14 | H13 | 115.9° | 117.5° |
C13 | C12 | C17 | 112.0° | 109.5° |
C13 | C12 | N10 | 110.4° | 109.5° |
C12 | C13 | H3 | 109.2° | 109.5° |
C12 | C13 | H4 | 109.2° | 109.5° |
C13 | C12 | H12 | 106.2° | 109.5° |
C19 | C18 | C17 | 118.9° | 119.3° |
C18 | C19 | C20 | 120.5° | 118.3° |
C19 | C18 | H16 | 120.5° | 120.3° |
C18 | C19 | H17 | 119.8° | 120.8° |
C18 | C17 | C12 | 124.4° | 119.5° |
C18 | C17 | N22 | 119.9° | 121.0° |
C17 | C18 | H16 | 120.6° | 120.4° |
C19 | C20 | C24 | 122.8° | 120.5° |
C19 | C20 | C21 | 117.6° | 119.0° |
C20 | C19 | H17 | 119.7° | 120.9° |
C17 | C12 | N10 | 114.4° | 109.4° |
C12 | C17 | N22 | 115.7° | 119.5° |
C17 | C12 | H12 | 106.4° | 109.5° |
C12 | N10 | N9 | 120.0° | 125.9° |
C12 | N10 | C11 | 125.5° | 125.9° |
N10 | C12 | H12 | 106.9° | 109.4° |
C17 | N22 | C21 | 121.7° | 121.9° |
C17 | N22 | O23 | 118.6° | 119.1° |
F26 | C25 | C24 | 118.7° | 120.1° |
F26 | C25 | C27 | 119.6° | 120.1° |
N34 | C33 | N32 | 108.6° | 107.3° |
C33 | N34 | N35 | 105.5° | 110.6° |
N34 | C33 | H20 | 125.7° | 126.3° |
C33 | N32 | C31 | 127.1° | 127.4° |
C33 | N32 | N36 | 109.8° | 105.2° |
N32 | C33 | H20 | 125.7° | 126.4° |
C24 | C20 | C21 | 119.6° | 120.5° |
C20 | C24 | C25 | 117.8° | 120.2° |
C20 | C24 | C31 | 123.8° | 120.2° |
C20 | C21 | N22 | 121.5° | 120.5° |
C20 | C21 | H7 | 119.3° | 119.7° |
N10 | N9 | C8 | 103.1° | 108.6° |
N9 | N10 | C11 | 114.5° | 108.2° |
N9 | C8 | C7 | 112.3° | 108.1° |
N9 | C8 | H2 | 123.8° | 126.0° |
C24 | C25 | C27 | 121.7° | 119.9° |
C25 | C24 | C31 | 118.4° | 119.6° |
C25 | C27 | CL28 | 120.0° | 119.9° |
C25 | C27 | C29 | 119.7° | 120.2° |
CL28 | C27 | C29 | 120.3° | 119.9° |
N10 | C11 | C7 | 104.9° | 107.6° |
N10 | C11 | H11 | 127.6° | 126.2° |
C24 | C31 | N32 | 121.3° | 120.1° |
C24 | C31 | C30 | 120.4° | 119.8° |
N34 | N35 | N36 | 111.3° | 110.2° |
C27 | C29 | C30 | 119.2° | 120.3° |
C27 | C29 | H18 | 120.4° | 119.8° |
N32 | C31 | C30 | 118.2° | 120.1° |
C31 | N32 | N36 | 123.1° | 127.4° |
C31 | C30 | C29 | 120.5° | 120.2° |
C31 | C30 | H19 | 119.8° | 119.9° |
C21 | N22 | O23 | 119.7° | 119.1° |
N22 | C21 | H7 | 119.3° | 119.7° |
N32 | N36 | N35 | 104.8° | 106.7° |
C30 | C29 | H18 | 120.4° | 119.9° |
C29 | C30 | H19 | 119.8° | 119.9° |
C8 | C7 | C11 | 105.2° | 107.5° |
C8 | C7 | C6 | 128.1° | 126.3° |
C7 | C8 | H2 | 123.8° | 125.9° |
C11 | C7 | C6 | 126.6° | 126.2° |
C7 | C11 | H11 | 127.6° | 126.2° |
C7 | C6 | C2 | 127.9° | 126.2° |
C7 | C6 | S5 | 121.7° | 126.1° |
C2 | C6 | S5 | 110.4° | 107.8° |
C6 | C2 | C1 | 127.2° | 122.8° |
C6 | C2 | N3 | 114.6° | 114.3° |
C6 | S5 | C4 | 88.8° | 90.3° |
C1 | C2 | N3 | 118.2° | 122.9° |
C2 | C1 | H8 | 109.5° | 109.5° |
C2 | C1 | H9 | 109.4° | 109.4° |
C2 | C1 | H10 | 109.5° | 109.5° |
C2 | N3 | C4 | 109.9° | 117.2° |
S5 | C4 | N3 | 116.2° | 110.4° |
S5 | C4 | H1 | 121.9° | 124.8° |
N3 | C4 | H1 | 121.9° | 124.8° |
H3 | C13 | H4 | 109.5° | 109.5° |
H5 | C15 | H6 | 109.5° | 115.6° |
H8 | C1 | H9 | 109.5° | 109.5° |
H8 | C1 | H10 | 109.5° | 109.5° |
H9 | C1 | H10 | 109.5° | 109.5° |
H14 | C16 | H15 | 109.4° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C16 | C15 | H14 | 109.5° | 107.5° |
C14 | C16 | C15 | H15 | 109.5° | 107.5° |
C16 | C14 | C13 | C15 | 69.3° | 68.6° |
C16 | C14 | C13 | H13 | 144.4° | 145.7° |
C16 | C14 | C15 | H13 | 106.2° | 107.6° |
C16 | C14 | C13 | C12 | 140.1° | 116.4° |
C16 | C14 | C13 | H3 | 99.7° | 123.6° |
C16 | C14 | C13 | H4 | 19.9° | 3.7° |
C14 | C16 | C15 | H5 | 109.5° | 107.5° |
C14 | C16 | C15 | H6 | 109.5° | 107.4° |
C14 | C16 | H14 | H15 | 144.7° | 145.8° |
C16 | C15 | H5 | H6 | 144.8° | 145.8° |
C15 | C16 | H14 | H15 | 144.8° | 145.6° |
C13 | C14 | C15 | H13 | 146.4° | 144.9° |
C14 | C13 | C12 | H3 | 120.2° | 120.0° |
C14 | C13 | C12 | H4 | 120.2° | 120.0° |
C14 | C13 | C12 | C17 | 174.4° | 175.0° |
C14 | C13 | C12 | N10 | 45.6° | 65.0° |
C14 | C13 | H3 | H4 | 119.4° | 119.9° |
C13 | C14 | C15 | H5 | 2.1° | 145.0° |
C13 | C14 | C15 | H6 | 143.1° | 0.0° |
C14 | C13 | C12 | H12 | 69.9° | 55.0° |
C13 | C14 | C16 | H14 | 0.3° | 145.0° |
C13 | C14 | C16 | H15 | 141.3° | 0.1° |
C15 | C14 | C13 | C12 | 70.8° | 175.0° |
C15 | C14 | C13 | H3 | 169.0° | 55.0° |
C15 | C14 | C13 | H4 | 49.4° | 65.0° |
C14 | C15 | H5 | H6 | 144.7° | 145.6° |
C13 | C12 | C17 | C18 | 27.3° | 34.7° |
C13 | C12 | C17 | N10 | 126.6° | 120.0° |
C13 | C12 | C17 | H12 | 115.6° | 120.1° |
C13 | C12 | N10 | H12 | 115.1° | 120.0° |
C13 | C12 | C17 | N22 | 151.8° | 145.0° |
C13 | C12 | N10 | N9 | 65.3° | 95.2° |
C13 | C12 | N10 | C11 | 114.5° | 85.0° |
C12 | C13 | H3 | H4 | 119.5° | 120.1° |
C12 | C13 | C14 | H13 | 75.5° | 29.4° |
C19 | C18 | C17 | H16 | 180.0° | 180.0° |
C18 | C19 | C20 | H17 | 180.0° | 179.9° |
C19 | C18 | C17 | C12 | 179.2° | 179.7° |
C19 | C18 | C17 | N22 | 0.2° | 0.1° |
C18 | C19 | C20 | C24 | 178.3° | 179.7° |
C18 | C19 | C20 | C21 | 0.2° | 0.2° |
C17 | C18 | C19 | C20 | 0.3° | 0.1° |
C18 | C17 | C12 | N22 | 179.1° | 179.8° |
C18 | C17 | C12 | N10 | 99.3° | 85.2° |
C18 | C17 | N22 | C21 | 0.0° | 0.2° |
C18 | C17 | N22 | O23 | 179.4° | 179.7° |
C18 | C17 | C12 | H12 | 142.9° | 154.8° |
C17 | C18 | C19 | H17 | 179.7° | 180.0° |
C19 | C20 | C24 | C21 | 178.5° | 179.5° |
C19 | C20 | C24 | C25 | 110.5° | 115.8° |
C19 | C20 | C24 | C31 | 69.5° | 64.4° |
C19 | C20 | C21 | N22 | 0.0° | 0.5° |
C19 | C20 | C21 | H7 | 180.0° | 179.5° |
C20 | C19 | C18 | H16 | 179.7° | 180.0° |
C17 | C12 | N10 | H12 | 117.5° | 120.0° |
C17 | C12 | N10 | N9 | 62.2° | 144.8° |
C17 | C12 | N10 | C11 | 118.1° | 35.0° |
C12 | C17 | N22 | C21 | 179.1° | 180.0° |
C12 | C17 | N22 | O23 | 0.2° | 0.0° |
C17 | C12 | C13 | H3 | 54.2° | 55.0° |
C17 | C12 | C13 | H4 | 65.4° | 65.0° |
C12 | C17 | C18 | H16 | 0.8° | 0.3° |
N10 | C12 | C17 | N22 | 81.6° | 95.0° |
C12 | N10 | N9 | C11 | 179.8° | 179.9° |
C12 | N10 | N9 | C8 | 179.3° | 179.9° |
C12 | N10 | C11 | C7 | 179.2° | 180.0° |
N10 | C12 | C13 | H3 | 74.6° | 175.0° |
N10 | C12 | C13 | H4 | 165.8° | 55.0° |
C12 | N10 | C11 | H11 | 0.8° | 0.0° |
C17 | N22 | C21 | C20 | 0.1° | 0.5° |
C17 | N22 | C21 | O23 | 179.3° | 180.0° |
C17 | N22 | C21 | H7 | 179.9° | 179.4° |
N22 | C17 | C12 | H12 | 36.2° | 25.0° |
N22 | C17 | C18 | H16 | 179.8° | 180.0° |
F26 | C25 | C24 | C20 | 0.4° | 0.1° |
F26 | C25 | C24 | C27 | 179.8° | 180.0° |
F26 | C25 | C27 | CL28 | 0.2° | 0.1° |
F26 | C25 | C24 | C31 | 179.6° | 179.8° |
F26 | C25 | C27 | C29 | 179.6° | 179.9° |
N34 | C33 | N32 | H20 | 180.0° | 179.7° |
N34 | C33 | N32 | C31 | 178.7° | 180.0° |
N34 | C33 | N32 | N36 | 0.2° | 0.0° |
C33 | N34 | N35 | N36 | 0.2° | 0.0° |
C33 | N32 | C31 | C24 | 122.5° | 180.0° |
N32 | C33 | N34 | N35 | 0.2° | 0.0° |
C33 | N32 | C31 | N36 | 178.8° | 180.0° |
C33 | N32 | C31 | C30 | 55.4° | 0.2° |
C33 | N32 | N36 | N35 | 0.1° | 0.0° |
C20 | C24 | C25 | C31 | 179.9° | 179.7° |
C20 | C24 | C25 | C27 | 179.3° | 180.0° |
C20 | C24 | C31 | N32 | 2.9° | 0.0° |
C20 | C24 | C31 | C30 | 179.3° | 179.8° |
C24 | C20 | C21 | N22 | 178.6° | 180.0° |
C24 | C20 | C21 | H7 | 1.4° | 0.0° |
C24 | C20 | C19 | H17 | 1.7° | 0.3° |
C21 | C20 | C24 | C25 | 68.0° | 64.7° |
C21 | C20 | C24 | C31 | 111.9° | 115.0° |
C20 | C21 | N22 | H7 | 180.0° | 180.0° |
C20 | C21 | N22 | O23 | 179.5° | 179.4° |
C21 | C20 | C19 | H17 | 179.8° | 179.7° |
N10 | N9 | C8 | C7 | 0.3° | 0.2° |
N9 | N10 | C11 | C7 | 0.5° | 0.2° |
N10 | N9 | C8 | H2 | 179.7° | 179.8° |
N9 | N10 | C11 | H11 | 179.5° | 179.8° |
N9 | N10 | C12 | H12 | 179.6° | 24.8° |
C8 | N9 | N10 | C11 | 0.5° | 0.0° |
N9 | C8 | C7 | H2 | 180.0° | 180.0° |
N9 | C8 | C7 | C11 | 0.0° | 0.3° |
N9 | C8 | C7 | C6 | 178.4° | 180.0° |
C24 | C25 | C27 | CL28 | 179.9° | 180.0° |
C24 | C25 | C27 | C29 | 0.2° | 0.0° |
C25 | C24 | C31 | N32 | 177.2° | 179.7° |
C25 | C24 | C31 | C30 | 0.6° | 0.5° |
C25 | C27 | CL28 | C29 | 179.8° | 180.0° |
C27 | C25 | C24 | C31 | 0.6° | 0.3° |
C25 | C27 | C29 | C30 | 0.9° | 0.0° |
C25 | C27 | C29 | H18 | 179.1° | 180.0° |
CL28 | C27 | C29 | C30 | 179.4° | 180.0° |
CL28 | C27 | C29 | H18 | 0.7° | 0.0° |
N10 | C11 | C7 | C8 | 0.3° | 0.3° |
N10 | C11 | C7 | H11 | 180.0° | 180.0° |
N10 | C11 | C7 | C6 | 178.7° | 180.0° |
C11 | N10 | C12 | H12 | 0.6° | 155.0° |
C24 | C31 | N32 | C30 | 177.9° | 179.8° |
C24 | C31 | N32 | N36 | 56.3° | 0.1° |
C24 | C31 | C30 | C29 | 0.1° | 0.5° |
C24 | C31 | C30 | H19 | 179.9° | 179.7° |
N34 | N35 | N36 | N32 | 0.0° | 0.0° |
N35 | N34 | C33 | H20 | 179.8° | 179.7° |
C27 | C29 | C30 | C31 | 0.8° | 0.2° |
C27 | C29 | C30 | H18 | 180.0° | 180.0° |
C27 | C29 | C30 | H19 | 179.2° | 180.0° |
N32 | C31 | C30 | C29 | 178.0° | 179.7° |
C31 | N32 | N36 | N35 | 178.9° | 180.0° |
N32 | C31 | C30 | H19 | 2.0° | 0.1° |
C31 | N32 | C33 | H20 | 1.3° | 0.3° |
C30 | C31 | N32 | N36 | 125.8° | 179.7° |
C31 | C30 | C29 | H19 | 180.0° | 179.8° |
C31 | C30 | C29 | H18 | 179.1° | 179.8° |
O23 | N22 | C21 | H7 | 0.6° | 0.6° |
N36 | N32 | C33 | H20 | 179.8° | 179.7° |
C8 | C7 | C11 | C6 | 178.4° | 179.7° |
C8 | C7 | C6 | C2 | 158.7° | 46.6° |
C8 | C7 | C6 | S5 | 21.7° | 133.3° |
C8 | C7 | C11 | H11 | 179.7° | 179.7° |
C11 | C7 | C6 | C2 | 23.3° | 133.0° |
C11 | C7 | C6 | S5 | 156.3° | 47.0° |
C11 | C7 | C8 | H2 | 180.0° | 179.7° |
C7 | C6 | C2 | S5 | 179.7° | 180.0° |
C7 | C6 | C2 | C1 | 0.3° | 0.0° |
C7 | C6 | C2 | N3 | 179.4° | 179.9° |
C7 | C6 | S5 | C4 | 179.3° | 179.9° |
C6 | C7 | C8 | H2 | 1.6° | 0.0° |
C6 | C7 | C11 | H11 | 1.3° | 0.1° |
C6 | C2 | C1 | N3 | 179.7° | 179.9° |
C2 | C6 | S5 | C4 | 0.4° | 0.0° |
C6 | C2 | N3 | C4 | 0.1° | 0.0° |
C6 | C2 | C1 | H8 | 179.7° | 84.7° |
C6 | C2 | C1 | H9 | 59.7° | 155.3° |
C6 | C2 | C1 | H10 | 60.3° | 35.3° |
S5 | C6 | C2 | C1 | 180.0° | 180.0° |
S5 | C6 | C2 | N3 | 0.3° | 0.0° |
C6 | S5 | C4 | N3 | 0.4° | 0.0° |
C6 | S5 | C4 | H1 | 179.6° | 180.0° |
C1 | C2 | N3 | C4 | 179.7° | 180.0° |
C2 | C1 | H8 | H9 | 120.0° | 120.0° |
C2 | C1 | H8 | H10 | 120.0° | 120.0° |
C2 | C1 | H9 | H10 | 120.0° | 120.0° |
C2 | N3 | C4 | S5 | 0.4° | 0.0° |
C2 | N3 | C4 | H1 | 179.6° | 179.9° |
N3 | C2 | C1 | H8 | 0.0° | 95.2° |
N3 | C2 | C1 | H9 | 120.0° | 24.8° |
N3 | C2 | C1 | H10 | 120.0° | 144.7° |
S5 | C4 | N3 | H1 | 180.0° | 180.0° |
H3 | C13 | C12 | H12 | 169.9° | 65.0° |
H3 | C13 | C14 | H13 | 44.7° | 90.6° |
H4 | C13 | C12 | H12 | 50.3° | 174.9° |
H4 | C13 | C14 | H13 | 164.3° | 149.4° |
H5 | C15 | C14 | H13 | 144.3° | 0.1° |
H5 | C15 | C16 | H14 | 0.0° | 0.1° |
H5 | C15 | C16 | H15 | 141.1° | 145.0° |
H6 | C15 | C14 | H13 | 3.3° | 144.9° |
H6 | C15 | C16 | H14 | 141.1° | 145.1° |
H6 | C15 | C16 | H15 | 0.0° | 0.1° |
H8 | C1 | H9 | H10 | 120.0° | 120.0° |
H13 | C14 | C16 | H14 | 144.2° | 0.0° |
H13 | C14 | C16 | H15 | 3.2° | 145.1° |
H16 | C18 | C19 | H17 | 0.3° | 0.0° |
H18 | C29 | C30 | H19 | 0.8° | 0.0° |