A1IBQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F14 | C13 | sing | 1.35Å | 1.36Å | |
C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
C13 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
C15 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | F11 | sing | 1.35Å | 1.36Å | |
C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | S5 | sing | 1.76Å | 1.76Å | |
O7 | S5 | doub | 1.42Å | 1.43Å | |
S5 | N4 | sing | 1.66Å | 1.61Å | |
S5 | O6 | doub | 1.42Å | 1.43Å | |
N4 | C3 | sing | 1.46Å | 1.46Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C2 | C16 | sing | 1.51Å | 1.52Å | |
C2 | N1 | sing | 1.47Å | 1.49Å | |
C21 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | H25 | sing | 1.09Å | 1.10Å | |
C3 | H27 | sing | 1.09Å | 1.10Å | |
C3 | H26 | sing | 1.09Å | 1.10Å | |
N4 | H28 | sing | 0.97Å | 1.00Å | |
C12 | H30 | sing | 1.08Å | 1.08Å | |
C15 | H31 | sing | 1.08Å | 1.08Å | |
C19 | H34 | sing | 1.08Å | 1.08Å | |
C21 | H36 | sing | 1.08Å | 1.08Å | |
N1 | H22 | sing | 1.01Å | 1.00Å | |
N1 | H23 | sing | 1.01Å | 1.00Å | |
C9 | H29 | sing | 1.08Å | 1.08Å | |
C17 | H32 | sing | 1.08Å | 1.08Å | |
C18 | H33 | sing | 1.08Å | 1.08Å | |
C20 | H35 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F14 | C13 | C12 | 118.7° | 120.0° |
F14 | C13 | C15 | 118.7° | 120.0° |
C12 | C13 | C15 | 122.7° | 120.0° |
C13 | C12 | C10 | 117.3° | 119.9° |
C13 | C12 | H30 | 121.3° | 120.1° |
C13 | C15 | C8 | 118.4° | 120.0° |
C13 | C15 | H31 | 120.8° | 120.0° |
C12 | C10 | F11 | 118.7° | 120.0° |
C12 | C10 | C9 | 122.7° | 120.0° |
C10 | C12 | H30 | 121.4° | 120.1° |
C15 | C8 | C9 | 120.1° | 120.1° |
C15 | C8 | S5 | 120.0° | 120.0° |
C8 | C15 | H31 | 120.8° | 120.0° |
F11 | C10 | C9 | 118.6° | 120.0° |
C10 | C9 | C8 | 118.9° | 120.0° |
C10 | C9 | H29 | 120.6° | 120.0° |
C9 | C8 | S5 | 119.9° | 120.0° |
C8 | C9 | H29 | 120.6° | 120.0° |
C8 | S5 | O7 | 107.6° | 106.4° |
C8 | S5 | N4 | 107.1° | 107.2° |
C8 | S5 | O6 | 107.6° | 106.4° |
O7 | S5 | N4 | 106.3° | 106.4° |
O7 | S5 | O6 | 118.9° | 123.2° |
N4 | S5 | O6 | 108.7° | 106.3° |
S5 | N4 | C3 | 120.3° | 120.0° |
S5 | N4 | H28 | 106.7° | 120.0° |
N4 | C3 | C2 | 112.6° | 109.5° |
N4 | C3 | H27 | 108.7° | 109.5° |
N4 | C3 | H26 | 108.7° | 109.5° |
C3 | N4 | H28 | 106.7° | 120.0° |
C3 | C2 | C16 | 112.6° | 109.5° |
C3 | C2 | N1 | 109.3° | 109.5° |
C3 | C2 | H25 | 107.7° | 109.5° |
C2 | C3 | H27 | 108.7° | 109.5° |
C2 | C3 | H26 | 108.7° | 109.4° |
C16 | C2 | N1 | 111.0° | 109.4° |
C2 | C16 | C21 | 120.8° | 120.0° |
C2 | C16 | C17 | 120.6° | 120.0° |
C16 | C2 | H25 | 107.9° | 109.5° |
N1 | C2 | H25 | 108.2° | 109.5° |
C2 | N1 | H22 | 109.5° | 111.0° |
C2 | N1 | H23 | 109.4° | 111.0° |
C16 | C21 | C20 | 120.8° | 119.9° |
C21 | C16 | C17 | 118.6° | 120.0° |
C16 | C21 | H36 | 119.6° | 120.0° |
C21 | C20 | C19 | 120.0° | 120.0° |
C20 | C21 | H36 | 119.6° | 120.0° |
C21 | C20 | H35 | 120.0° | 120.0° |
C16 | C17 | C18 | 120.7° | 120.0° |
C16 | C17 | H32 | 119.6° | 120.0° |
C20 | C19 | C18 | 119.9° | 120.0° |
C20 | C19 | H34 | 120.1° | 120.0° |
C19 | C20 | H35 | 120.0° | 120.0° |
C17 | C18 | C19 | 120.1° | 120.0° |
C18 | C17 | H32 | 119.7° | 120.0° |
C17 | C18 | H33 | 120.0° | 120.0° |
C18 | C19 | H34 | 120.1° | 119.9° |
C19 | C18 | H33 | 119.9° | 120.1° |
H27 | C3 | H26 | 109.5° | 109.4° |
H22 | N1 | H23 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F14 | C13 | C12 | C15 | 179.9° | 179.3° |
F14 | C13 | C12 | C10 | 180.0° | 180.0° |
F14 | C13 | C15 | C8 | 179.9° | 179.7° |
F14 | C13 | C12 | H30 | 0.0° | 0.5° |
F14 | C13 | C15 | H31 | 0.1° | 0.2° |
C13 | C12 | C10 | H30 | 180.0° | 179.5° |
C12 | C13 | C15 | C8 | 0.0° | 0.4° |
C13 | C12 | C10 | F11 | 179.9° | 179.5° |
C13 | C12 | C10 | C9 | 0.1° | 0.6° |
C12 | C13 | C15 | H31 | 180.0° | 179.5° |
C15 | C13 | C12 | C10 | 0.1° | 0.8° |
C13 | C15 | C8 | H31 | 180.0° | 179.9° |
C13 | C15 | C8 | C9 | 0.1° | 0.1° |
C13 | C15 | C8 | S5 | 180.0° | 179.7° |
C15 | C13 | C12 | H30 | 180.0° | 179.7° |
C12 | C10 | F11 | C9 | 180.0° | 179.9° |
C12 | C10 | C9 | C8 | 0.0° | 0.0° |
C12 | C10 | C9 | H29 | 180.0° | 180.0° |
C15 | C8 | C9 | C10 | 0.1° | 0.3° |
C15 | C8 | C9 | S5 | 179.9° | 179.6° |
C15 | C8 | S5 | O7 | 36.0° | 23.2° |
C15 | C8 | S5 | N4 | 78.0° | 90.3° |
C15 | C8 | S5 | O6 | 165.3° | 156.2° |
C15 | C8 | C9 | H29 | 179.9° | 179.7° |
F11 | C10 | C9 | C8 | 180.0° | 180.0° |
F11 | C10 | C12 | H30 | 0.0° | 0.0° |
F11 | C10 | C9 | H29 | 0.0° | 0.1° |
C10 | C9 | C8 | H29 | 180.0° | 180.0° |
C10 | C9 | C8 | S5 | 180.0° | 179.9° |
C9 | C10 | C12 | H30 | 179.9° | 179.9° |
C9 | C8 | S5 | O7 | 143.9° | 156.5° |
C9 | C8 | S5 | N4 | 102.1° | 90.0° |
C9 | C8 | S5 | O6 | 14.6° | 23.5° |
C9 | C8 | C15 | H31 | 179.9° | 180.0° |
C8 | S5 | O7 | N4 | 114.5° | 114.1° |
C8 | S5 | O7 | O6 | 122.5° | 123.1° |
C8 | S5 | N4 | O6 | 116.0° | 113.5° |
C8 | S5 | N4 | C3 | 49.5° | 65.0° |
C8 | S5 | N4 | H28 | 72.0° | 115.0° |
S5 | C8 | C15 | H31 | 0.0° | 0.4° |
S5 | C8 | C9 | H29 | 0.0° | 0.0° |
O7 | S5 | N4 | O6 | 129.2° | 132.9° |
O7 | S5 | N4 | C3 | 164.3° | 48.5° |
O7 | S5 | N4 | H28 | 42.8° | 131.4° |
S5 | N4 | C3 | H28 | 121.5° | 180.0° |
S5 | N4 | C3 | C2 | 163.7° | 165.0° |
S5 | N4 | C3 | H27 | 43.3° | 45.0° |
S5 | N4 | C3 | H26 | 75.8° | 75.0° |
O6 | S5 | N4 | C3 | 66.5° | 178.6° |
O6 | S5 | N4 | H28 | 172.0° | 1.5° |
N4 | C3 | C2 | H27 | 120.5° | 120.1° |
N4 | C3 | C2 | H26 | 120.5° | 120.0° |
N4 | C3 | C2 | C16 | 174.8° | 175.0° |
N4 | C3 | C2 | N1 | 61.4° | 55.0° |
N4 | C3 | C2 | H25 | 56.0° | 65.0° |
N4 | C3 | H27 | H26 | 118.6° | 120.0° |
C3 | C2 | C16 | N1 | 122.9° | 120.0° |
C3 | C2 | C16 | H25 | 118.8° | 120.0° |
C3 | C2 | N1 | H25 | 117.1° | 120.0° |
C3 | C2 | C16 | C21 | 126.7° | 79.7° |
C3 | C2 | C16 | C17 | 53.3° | 100.0° |
C2 | C3 | H27 | H26 | 118.6° | 119.9° |
C2 | C3 | N4 | H28 | 74.7° | 15.0° |
C3 | C2 | N1 | H22 | 180.0° | 60.0° |
C3 | C2 | N1 | H23 | 60.0° | 176.0° |
C16 | C2 | N1 | H25 | 118.2° | 120.0° |
C2 | C16 | C21 | C17 | 180.0° | 179.7° |
C2 | C16 | C21 | C20 | 180.0° | 180.0° |
C2 | C16 | C17 | C18 | 180.0° | 180.0° |
C16 | C2 | C3 | H27 | 64.7° | 64.9° |
C16 | C2 | C3 | H26 | 54.3° | 55.0° |
C2 | C16 | C21 | H36 | 0.0° | 0.1° |
C16 | C2 | N1 | H22 | 55.2° | 60.1° |
C16 | C2 | N1 | H23 | 175.2° | 63.9° |
C2 | C16 | C17 | H32 | 0.0° | 0.0° |
N1 | C2 | C16 | C21 | 110.4° | 40.3° |
N1 | C2 | C16 | C17 | 69.6° | 140.0° |
N1 | C2 | C3 | H27 | 59.1° | 175.1° |
N1 | C2 | C3 | H26 | 178.2° | 65.0° |
C2 | N1 | H22 | H23 | 120.0° | 124.0° |
C16 | C21 | C20 | H36 | 180.0° | 179.9° |
C16 | C21 | C20 | C19 | 0.1° | 0.0° |
C21 | C16 | C17 | C18 | 0.0° | 0.3° |
C21 | C16 | C2 | H25 | 8.0° | 160.3° |
C21 | C16 | C17 | H32 | 180.0° | 179.7° |
C16 | C21 | C20 | H35 | 180.0° | 179.9° |
C20 | C21 | C16 | C17 | 0.0° | 0.4° |
C21 | C20 | C19 | H35 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 0.1° | 0.3° |
C21 | C20 | C19 | H34 | 179.9° | 180.0° |
C16 | C17 | C18 | H32 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.0° | 0.0° |
C17 | C16 | C2 | H25 | 172.0° | 20.0° |
C17 | C16 | C21 | H36 | 180.0° | 179.7° |
C16 | C17 | C18 | H33 | 180.0° | 179.7° |
C20 | C19 | C18 | C17 | 0.0° | 0.3° |
C20 | C19 | C18 | H34 | 180.0° | 179.7° |
C19 | C20 | C21 | H36 | 179.9° | 180.0° |
C20 | C19 | C18 | H33 | 180.0° | 180.0° |
C17 | C18 | C19 | H33 | 180.0° | 179.7° |
C17 | C18 | C19 | H34 | 179.9° | 180.0° |
C19 | C18 | C17 | H32 | 180.0° | 180.0° |
C18 | C19 | C20 | H35 | 179.9° | 179.7° |
H25 | C2 | C3 | H27 | 176.4° | 55.0° |
H25 | C2 | C3 | H26 | 64.5° | 175.0° |
H25 | C2 | N1 | H22 | 63.0° | 180.0° |
H25 | C2 | N1 | H23 | 57.0° | 56.0° |
H27 | C3 | N4 | H28 | 164.8° | 135.0° |
H26 | C3 | N4 | H28 | 45.7° | 105.0° |
H34 | C19 | C18 | H33 | 0.1° | 0.3° |
H34 | C19 | C20 | H35 | 0.1° | 0.0° |
H36 | C21 | C20 | H35 | 0.1° | 0.0° |
H32 | C17 | C18 | H33 | 0.0° | 0.3° |