1C9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
C5 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | N9 | sing | 1.32Å | 1.35Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C10 | N14 | sing | 1.38Å | 1.43Å | |
C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
C15 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
C17 | CL | sing | 1.74Å | 1.72Å | |
C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C24 | C23 | doub | 1.33Å | 1.54Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C26 | C24 | sing | 1.47Å | 1.52Å | |
C26 | O27 | doub | 1.22Å | 1.23Å | |
C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
C1 | N13 | sing | 1.40Å | 1.42Å | |
C2 | C1 | doub | 1.40Å | 1.44Å | Aromatic |
C18 | F21 | sing | 1.35Å | 1.34Å | |
C12 | O11 | sing | 1.43Å | 1.43Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C12 | H12B | sing | 1.09Å | 1.10Å | |
C23 | C25 | sing | 1.51Å | 1.53Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C25 | N33 | sing | 1.47Å | 1.51Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å | |
N7 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
N7 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
N9 | C10 | doub | 1.33Å | 1.38Å | Aromatic |
N14 | C15 | sing | 1.40Å | 1.42Å | |
N14 | HN14 | sing | 0.97Å | 1.00Å | |
N13 | C26 | sing | 1.35Å | 1.41Å | |
N13 | HN13 | sing | 0.97Å | 1.00Å | |
O11 | C2 | sing | 1.36Å | 1.39Å | |
N33 | C30 | sing | 1.47Å | 1.54Å | |
N33 | C34 | sing | 1.47Å | 1.54Å | |
C30 | C31 | sing | 1.53Å | 1.54Å | |
C31 | C32 | sing | 1.53Å | 1.54Å | |
C32 | C33 | sing | 1.53Å | 1.54Å | |
C33 | C34 | sing | 1.53Å | 1.54Å | |
C30 | H161 | sing | 1.09Å | 1.10Å | |
C30 | H17 | sing | 1.09Å | 1.10Å | |
C31 | H18 | sing | 1.09Å | 1.10Å | |
C31 | H191 | sing | 1.09Å | 1.10Å | |
C32 | H201 | sing | 1.09Å | 1.10Å | |
C32 | H21 | sing | 1.09Å | 1.10Å | |
C33 | H22 | sing | 1.09Å | 1.10Å | |
C33 | H231 | sing | 1.09Å | 1.10Å | |
C34 | H241 | sing | 1.09Å | 1.10Å | |
C34 | H251 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C5 | C6 | 119.3° | 120.0° |
C4 | C5 | C10 | 115.6° | 118.2° |
C5 | C4 | C3 | 119.1° | 119.6° |
C5 | C4 | N7 | 122.6° | 118.6° |
C6 | C5 | C10 | 125.2° | 121.9° |
C5 | C6 | H6 | 119.3° | 120.2° |
C5 | C6 | C1 | 121.3° | 119.5° |
C5 | C10 | N14 | 119.7° | 120.9° |
C5 | C10 | N9 | 121.0° | 118.3° |
H6 | C6 | C1 | 119.4° | 120.2° |
N9 | C8 | H8 | 117.0° | 118.5° |
N9 | C8 | N7 | 126.0° | 123.0° |
C8 | N9 | C10 | 117.9° | 121.4° |
H8 | C8 | N7 | 117.0° | 118.5° |
N14 | C10 | N9 | 119.3° | 120.9° |
C10 | N14 | C15 | 126.8° | 120.0° |
C10 | N14 | HN14 | 116.6° | 120.0° |
C16 | C15 | C20 | 118.3° | 120.0° |
C15 | C16 | C17 | 121.2° | 119.9° |
C15 | C16 | H16 | 119.4° | 120.1° |
C16 | C15 | N14 | 121.8° | 120.0° |
C15 | C20 | C19 | 120.6° | 120.0° |
C15 | C20 | H20 | 119.7° | 120.0° |
C20 | C15 | N14 | 119.9° | 120.1° |
CL | C17 | C18 | 121.6° | 120.0° |
CL | C17 | C16 | 118.5° | 120.0° |
C17 | C18 | C19 | 120.3° | 120.1° |
C18 | C17 | C16 | 119.9° | 120.0° |
C17 | C18 | F21 | 120.9° | 119.9° |
C19 | C20 | H20 | 119.7° | 120.0° |
C20 | C19 | C18 | 119.7° | 120.0° |
C20 | C19 | H19 | 120.2° | 120.0° |
C23 | C24 | H24 | 123.9° | 120.0° |
C23 | C24 | C26 | 112.2° | 120.0° |
C24 | C23 | C25 | 109.2° | 120.0° |
C24 | C23 | H23 | 125.4° | 120.0° |
H24 | C24 | C26 | 123.9° | 120.0° |
C24 | C26 | O27 | 122.0° | 120.0° |
C24 | C26 | N13 | 112.1° | 120.0° |
O27 | C26 | N13 | 126.0° | 120.0° |
C18 | C19 | H19 | 120.2° | 120.0° |
C19 | C18 | F21 | 118.8° | 119.9° |
C4 | C3 | C2 | 122.0° | 119.7° |
C4 | C3 | H3 | 119.0° | 120.1° |
C3 | C4 | N7 | 118.3° | 121.8° |
C2 | C3 | H3 | 119.0° | 120.2° |
C3 | C2 | C1 | 118.8° | 120.7° |
C3 | C2 | O11 | 126.0° | 119.6° |
C17 | C16 | H16 | 119.4° | 120.1° |
C6 | C1 | N13 | 122.7° | 119.7° |
C6 | C1 | C2 | 119.5° | 120.5° |
N13 | C1 | C2 | 117.8° | 119.8° |
C1 | N13 | C26 | 121.8° | 120.0° |
C1 | N13 | HN13 | 119.1° | 120.0° |
C1 | C2 | O11 | 115.2° | 119.7° |
O11 | C12 | H12 | 109.5° | 109.5° |
O11 | C12 | H12A | 109.4° | 109.5° |
O11 | C12 | H12B | 109.4° | 109.4° |
C12 | O11 | C2 | 120.0° | 117.0° |
H12 | C12 | H12A | 109.4° | 109.5° |
H12 | C12 | H12B | 109.5° | 109.4° |
H12A | C12 | H12B | 109.5° | 109.5° |
C25 | C23 | H23 | 125.4° | 120.0° |
C23 | C25 | N33 | 110.9° | 109.5° |
C23 | C25 | H25 | 109.1° | 109.5° |
C23 | C25 | H25A | 109.1° | 109.5° |
N33 | C25 | H25 | 109.1° | 109.5° |
N33 | C25 | H25A | 109.1° | 109.5° |
C25 | N33 | C30 | 98.8° | 111.0° |
C25 | N33 | C34 | 132.3° | 111.0° |
H25 | C25 | H25A | 109.5° | 109.4° |
C4 | N7 | C8 | 116.9° | 120.5° |
C15 | N14 | HN14 | 116.6° | 120.0° |
C26 | N13 | HN13 | 119.1° | 120.0° |
C30 | N33 | C34 | 120.0° | 111.2° |
N33 | C30 | C31 | 120.0° | 109.5° |
N33 | C30 | H161 | 106.8° | 109.5° |
N33 | C30 | H17 | 106.8° | 109.5° |
N33 | C34 | C33 | 120.0° | 109.5° |
N33 | C34 | H241 | 106.8° | 109.4° |
N33 | C34 | H251 | 106.8° | 109.4° |
C30 | C31 | C32 | 120.0° | 109.3° |
C31 | C30 | H161 | 106.8° | 109.5° |
C31 | C30 | H17 | 106.8° | 109.4° |
C30 | C31 | H18 | 106.8° | 109.5° |
C30 | C31 | H191 | 106.8° | 109.5° |
C31 | C32 | C33 | 120.0° | 109.2° |
C32 | C31 | H18 | 106.8° | 109.5° |
C32 | C31 | H191 | 106.8° | 109.5° |
C31 | C32 | H201 | 106.8° | 109.5° |
C31 | C32 | H21 | 106.8° | 109.5° |
C32 | C33 | C34 | 120.0° | 109.3° |
C33 | C32 | H201 | 106.8° | 109.5° |
C33 | C32 | H21 | 106.8° | 109.6° |
C32 | C33 | H22 | 106.8° | 109.5° |
C32 | C33 | H231 | 106.8° | 109.5° |
C34 | C33 | H22 | 106.8° | 109.5° |
C34 | C33 | H231 | 106.8° | 109.4° |
C33 | C34 | H241 | 106.8° | 109.5° |
C33 | C34 | H251 | 106.8° | 109.5° |
H161 | C30 | H17 | 109.5° | 109.4° |
H18 | C31 | H191 | 109.5° | 109.5° |
H201 | C32 | H21 | 109.5° | 109.5° |
H22 | C33 | H231 | 109.5° | 109.6° |
H241 | C34 | H251 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C5 | C6 | C10 | 179.9° | 179.9° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C4 | C5 | C10 | N14 | 179.4° | 180.0° |
C5 | C4 | C3 | N7 | 179.9° | 179.7° |
C5 | C4 | C3 | C2 | 0.5° | 0.0° |
C5 | C4 | C3 | H3 | 179.4° | 180.0° |
C4 | C5 | C6 | C1 | 0.1° | 0.1° |
C5 | C4 | N7 | C8 | 0.1° | 0.0° |
C4 | C5 | C10 | N9 | 0.5° | 0.0° |
C5 | C6 | H6 | C1 | 180.0° | 179.9° |
C6 | C5 | C10 | N14 | 0.7° | 0.1° |
C6 | C5 | C4 | C3 | 0.7° | 0.0° |
C5 | C6 | C1 | N13 | 178.4° | 180.0° |
C5 | C6 | C1 | C2 | 0.6° | 0.1° |
C6 | C5 | C4 | N7 | 179.4° | 179.7° |
C6 | C5 | C10 | N9 | 179.4° | 179.9° |
C10 | C5 | C6 | H6 | 0.0° | 0.1° |
C5 | C10 | N9 | C8 | 0.1° | 0.5° |
C5 | C10 | N14 | N9 | 179.9° | 180.0° |
C10 | C5 | C4 | C3 | 179.4° | 180.0° |
C10 | C5 | C6 | C1 | 180.0° | 180.0° |
C10 | C5 | C4 | N7 | 0.5° | 0.3° |
C5 | C10 | N14 | C15 | 154.6° | 175.2° |
C5 | C10 | N14 | HN14 | 25.4° | 4.8° |
H6 | C6 | C1 | N13 | 1.6° | 0.1° |
H6 | C6 | C1 | C2 | 179.4° | 180.0° |
N9 | C8 | H8 | N7 | 180.0° | 179.2° |
C8 | N9 | C10 | N14 | 179.8° | 179.5° |
N9 | C8 | N7 | C4 | 0.4° | 0.5° |
H8 | C8 | N7 | C4 | 179.6° | 179.7° |
H8 | C8 | N9 | C10 | 179.6° | 180.0° |
C10 | N14 | C15 | C16 | 28.5° | 145.0° |
C10 | N14 | C15 | C20 | 151.3° | 35.2° |
C10 | N14 | C15 | HN14 | 180.0° | 180.0° |
C16 | C15 | C20 | N14 | 179.7° | 179.8° |
C15 | C16 | C17 | CL | 179.8° | 180.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.0° |
C16 | C15 | C20 | C19 | 0.1° | 0.1° |
C16 | C15 | C20 | H20 | 179.9° | 179.9° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C16 | C15 | N14 | HN14 | 151.5° | 35.0° |
C15 | C20 | C19 | H20 | 180.0° | 180.0° |
C15 | C20 | C19 | C18 | 0.1° | 0.1° |
C15 | C20 | C19 | H19 | 179.9° | 180.0° |
C20 | C15 | C16 | C17 | 0.1° | 0.1° |
C20 | C15 | C16 | H16 | 179.9° | 180.0° |
C20 | C15 | N14 | HN14 | 28.7° | 144.8° |
CL | C17 | C18 | C16 | 179.8° | 180.0° |
CL | C17 | C18 | C19 | 179.8° | 180.0° |
CL | C17 | C16 | H16 | 0.2° | 0.1° |
CL | C17 | C18 | F21 | 0.1° | 0.0° |
C17 | C18 | C19 | C20 | 0.0° | 0.0° |
C17 | C18 | C19 | F21 | 179.9° | 180.0° |
C17 | C18 | C19 | H19 | 180.0° | 179.9° |
C18 | C17 | C16 | H16 | 180.0° | 179.9° |
C20 | C19 | C18 | H19 | 180.0° | 179.9° |
C20 | C19 | C18 | F21 | 179.9° | 179.9° |
C19 | C20 | C15 | N14 | 179.6° | 179.7° |
H20 | C20 | C19 | C18 | 179.9° | 179.9° |
H20 | C20 | C19 | H19 | 0.1° | 0.0° |
H20 | C20 | C15 | N14 | 0.4° | 0.3° |
C23 | C24 | H24 | C26 | 180.0° | 180.0° |
C23 | C24 | C26 | O27 | 0.0° | 0.0° |
C24 | C23 | C25 | H23 | 180.0° | 180.0° |
C24 | C23 | C25 | N33 | 165.3° | 125.0° |
C24 | C23 | C25 | H25 | 45.0° | 115.0° |
C24 | C23 | C25 | H25A | 74.5° | 4.9° |
C23 | C24 | C26 | N13 | 178.5° | 180.0° |
H24 | C24 | C26 | O27 | 180.0° | 180.0° |
H24 | C24 | C23 | C25 | 10.2° | 0.0° |
H24 | C24 | C23 | H23 | 169.9° | 180.0° |
H24 | C24 | C26 | N13 | 1.5° | 0.0° |
C24 | C26 | O27 | N13 | 178.3° | 179.9° |
C24 | C26 | N13 | C1 | 178.2° | 174.4° |
C26 | C24 | C23 | C25 | 169.9° | 180.0° |
C26 | C24 | C23 | H23 | 10.1° | 0.0° |
C24 | C26 | N13 | HN13 | 1.8° | 5.5° |
O27 | C26 | N13 | C1 | 0.2° | 5.6° |
O27 | C26 | N13 | HN13 | 179.8° | 174.4° |
C19 | C18 | C17 | C16 | 0.0° | 0.0° |
H19 | C19 | C18 | F21 | 0.1° | 0.0° |
C4 | C3 | C2 | H3 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 0.2° | 0.1° |
C3 | C4 | N7 | C8 | 179.8° | 179.7° |
C4 | C3 | C2 | O11 | 179.9° | 180.0° |
C3 | C2 | C1 | C6 | 0.7° | 0.1° |
C3 | C2 | C1 | N13 | 178.3° | 180.0° |
C3 | C2 | C1 | O11 | 179.9° | 179.9° |
C3 | C2 | O11 | C12 | 0.7° | 0.1° |
C2 | C3 | C4 | N7 | 179.5° | 179.7° |
H3 | C3 | C2 | C1 | 179.9° | 179.9° |
H3 | C3 | C4 | N7 | 0.5° | 0.3° |
H3 | C3 | C2 | O11 | 0.0° | 0.1° |
C16 | C17 | C18 | F21 | 179.8° | 179.9° |
C17 | C16 | C15 | N14 | 179.6° | 179.7° |
H16 | C16 | C15 | N14 | 0.3° | 0.2° |
C6 | C1 | N13 | C2 | 179.0° | 179.9° |
C6 | C1 | N13 | C26 | 52.8° | 24.9° |
C6 | C1 | N13 | HN13 | 127.3° | 155.1° |
C6 | C1 | C2 | O11 | 179.4° | 180.0° |
C1 | N13 | C26 | HN13 | 180.0° | 180.0° |
N13 | C1 | C2 | O11 | 1.6° | 0.1° |
C1 | C2 | O11 | C12 | 179.4° | 180.0° |
C2 | C1 | N13 | C26 | 126.3° | 155.2° |
C2 | C1 | N13 | HN13 | 53.7° | 24.9° |
O11 | C12 | H12 | H12A | 120.0° | 120.1° |
O11 | C12 | H12 | H12B | 120.0° | 119.9° |
O11 | C12 | H12A | H12B | 120.0° | 120.0° |
H12 | C12 | H12A | H12B | 120.0° | 120.0° |
H12 | C12 | O11 | C2 | 180.0° | 60.1° |
H12A | C12 | O11 | C2 | 60.0° | 60.0° |
H12B | C12 | O11 | C2 | 60.0° | 180.0° |
C23 | C25 | N33 | H25 | 120.2° | 120.0° |
C23 | C25 | N33 | H25A | 120.2° | 120.1° |
C23 | C25 | H25 | H25A | 119.3° | 120.0° |
C23 | C25 | N33 | C30 | 163.7° | 170.0° |
C23 | C25 | N33 | C34 | 18.2° | 65.8° |
H23 | C23 | C25 | N33 | 14.7° | 55.0° |
H23 | C23 | C25 | H25 | 134.9° | 65.0° |
H23 | C23 | C25 | H25A | 105.5° | 175.0° |
N33 | C25 | H25 | H25A | 119.4° | 120.0° |
C25 | N33 | C30 | C34 | 151.1° | 124.1° |
C25 | N33 | C30 | C31 | 151.1° | 174.2° |
C25 | N33 | C34 | C33 | 139.8° | 174.1° |
C25 | N33 | C30 | H161 | 87.4° | 54.1° |
C25 | N33 | C30 | H17 | 29.6° | 65.8° |
C25 | N33 | C34 | H241 | 18.3° | 65.8° |
C25 | N33 | C34 | H251 | 98.8° | 54.1° |
H25 | C25 | N33 | C30 | 76.1° | 50.0° |
H25 | C25 | N33 | C34 | 138.4° | 174.2° |
H25A | C25 | N33 | C30 | 43.5° | 70.0° |
H25A | C25 | N33 | C34 | 102.0° | 54.3° |
N7 | C8 | N9 | C10 | 0.4° | 0.8° |
N9 | C10 | N14 | C15 | 25.3° | 4.8° |
N9 | C10 | N14 | HN14 | 154.7° | 175.2° |
N33 | C30 | C31 | H161 | 121.5° | 120.0° |
N33 | C30 | C31 | H17 | 121.5° | 120.0° |
N33 | C30 | C31 | C32 | 0.0° | 59.2° |
C30 | N33 | C34 | C33 | 0.0° | 61.8° |
N33 | C30 | H161 | H17 | 115.2° | 120.0° |
N33 | C30 | C31 | H18 | 121.5° | 60.8° |
N33 | C30 | C31 | H191 | 121.5° | 179.1° |
C30 | N33 | C34 | H241 | 121.5° | 58.3° |
C30 | N33 | C34 | H251 | 121.5° | 178.2° |
C34 | N33 | C30 | C31 | 0.0° | 61.8° |
N33 | C34 | C33 | C32 | 0.0° | 59.2° |
N33 | C34 | C33 | H241 | 121.5° | 120.0° |
N33 | C34 | C33 | H251 | 121.5° | 120.0° |
C34 | N33 | C30 | H161 | 121.5° | 178.2° |
C34 | N33 | C30 | H17 | 121.5° | 58.3° |
N33 | C34 | C33 | H22 | 121.5° | 60.8° |
N33 | C34 | C33 | H231 | 121.5° | 179.1° |
N33 | C34 | H241 | H251 | 115.2° | 119.9° |
C30 | C31 | C32 | H18 | 121.5° | 119.9° |
C30 | C31 | C32 | H191 | 121.5° | 119.9° |
C30 | C31 | C32 | C33 | 0.0° | 57.7° |
C31 | C30 | H161 | H17 | 115.2° | 119.9° |
C30 | C31 | H18 | H191 | 115.2° | 120.1° |
C30 | C31 | C32 | H201 | 121.5° | 177.6° |
C30 | C31 | C32 | H21 | 121.5° | 62.3° |
C31 | C32 | C33 | H201 | 121.5° | 119.9° |
C31 | C32 | C33 | H21 | 121.5° | 119.9° |
C31 | C32 | C33 | C34 | 0.0° | 57.7° |
C32 | C31 | C30 | H161 | 121.5° | 179.2° |
C32 | C31 | C30 | H17 | 121.5° | 60.8° |
C32 | C31 | H18 | H191 | 115.2° | 120.1° |
C31 | C32 | H201 | H21 | 115.2° | 120.1° |
C31 | C32 | C33 | H22 | 121.5° | 62.3° |
C31 | C32 | C33 | H231 | 121.5° | 177.6° |
C32 | C33 | C34 | H22 | 121.5° | 120.0° |
C32 | C33 | C34 | H231 | 121.5° | 119.9° |
C33 | C32 | C31 | H18 | 121.5° | 62.3° |
C33 | C32 | C31 | H191 | 121.5° | 177.6° |
C33 | C32 | H201 | H21 | 115.3° | 120.2° |
C32 | C33 | H22 | H231 | 115.2° | 120.1° |
C32 | C33 | C34 | H241 | 121.5° | 60.8° |
C32 | C33 | C34 | H251 | 121.5° | 179.2° |
C34 | C33 | C32 | H201 | 121.5° | 177.6° |
C34 | C33 | C32 | H21 | 121.5° | 62.2° |
C34 | C33 | H22 | H231 | 115.2° | 120.1° |
C33 | C34 | H241 | H251 | 115.2° | 120.0° |
H161 | C30 | C31 | H18 | 0.0° | 59.3° |
H161 | C30 | C31 | H191 | 117.0° | 60.8° |
H17 | C30 | C31 | H18 | 117.0° | 179.2° |
H17 | C30 | C31 | H191 | 0.0° | 59.1° |
H18 | C31 | C32 | H201 | 0.0° | 57.7° |
H18 | C31 | C32 | H21 | 117.0° | 177.8° |
H191 | C31 | C32 | H201 | 117.0° | 62.5° |
H191 | C31 | C32 | H21 | 0.0° | 57.7° |
H201 | C32 | C33 | H22 | 0.0° | 57.7° |
H201 | C32 | C33 | H231 | 117.0° | 62.5° |
H21 | C32 | C33 | H22 | 117.0° | 177.8° |
H21 | C32 | C33 | H231 | 0.0° | 57.7° |
H22 | C33 | C34 | H241 | 117.0° | 179.2° |
H22 | C33 | C34 | H251 | 0.0° | 59.2° |
H231 | C33 | C34 | H241 | 0.0° | 59.1° |
H231 | C33 | C34 | H251 | 117.0° | 60.9° |