0XH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C22 | C20 | sing | 1.53Å | 1.53Å | |
C23 | C20 | sing | 1.53Å | 1.53Å | |
C23 | F1 | sing | 1.40Å | 1.39Å | |
C20 | C18 | sing | 1.51Å | 1.51Å | |
C18 | O19 | doub | 1.21Å | 1.22Å | |
C18 | N17 | sing | 1.35Å | 1.36Å | |
N17 | C15 | sing | 1.39Å | 1.40Å | |
C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | N14 | sing | 1.33Å | 1.33Å | Aromatic |
C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
N14 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
N10 | C11 | sing | 1.40Å | 1.40Å | |
N10 | C8 | sing | 1.35Å | 1.35Å | |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | CL2 | sing | 1.74Å | 1.73Å | |
C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | CL1 | sing | 1.74Å | 1.74Å | |
C4 | C8 | sing | 1.48Å | 1.48Å | |
C8 | O9 | doub | 1.22Å | 1.22Å | |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
N10 | H4 | sing | 0.97Å | 1.00Å | |
C12 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
N17 | H8 | sing | 0.97Å | 1.00Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | C22 | C20 | 59.8° | 60.0° |
C22 | C23 | C20 | 60.2° | 60.0° |
C22 | C23 | F1 | 117.7° | 117.5° |
C23 | C22 | H9 | 120.0° | 117.5° |
C23 | C22 | H10 | 120.1° | 117.5° |
C22 | C23 | H24 | 115.4° | 117.5° |
C22 | C20 | C23 | 60.0° | 60.1° |
C22 | C20 | C18 | 119.5° | 117.5° |
C22 | C20 | H21 | 115.5° | 117.5° |
C20 | C22 | H9 | 120.0° | 117.5° |
C20 | C22 | H10 | 120.0° | 117.5° |
C20 | C23 | F1 | 117.0° | 117.5° |
C23 | C20 | C18 | 118.9° | 117.5° |
C23 | C20 | H21 | 115.6° | 117.5° |
C20 | C23 | H24 | 115.5° | 117.5° |
F1 | C23 | H24 | 118.1° | 115.6° |
C20 | C18 | O19 | 120.5° | 120.0° |
C20 | C18 | N17 | 116.4° | 120.0° |
C18 | C20 | H21 | 115.9° | 115.5° |
O19 | C18 | N17 | 123.0° | 120.0° |
C18 | N17 | C15 | 127.0° | 120.0° |
C18 | N17 | H8 | 116.5° | 120.0° |
N17 | C15 | C16 | 120.9° | 119.7° |
N17 | C15 | N14 | 119.3° | 119.6° |
C15 | N17 | H8 | 116.5° | 120.0° |
C16 | C15 | N14 | 119.6° | 120.7° |
C15 | C16 | C11 | 120.4° | 119.0° |
C15 | C16 | H7 | 119.8° | 120.5° |
C15 | N14 | C13 | 122.2° | 121.8° |
C16 | C11 | N10 | 116.1° | 120.8° |
C16 | C11 | C12 | 117.7° | 118.4° |
C11 | C16 | H7 | 119.8° | 120.5° |
N14 | C13 | C12 | 121.0° | 121.0° |
N14 | C13 | H6 | 119.5° | 119.6° |
C11 | N10 | C8 | 129.0° | 120.0° |
N10 | C11 | C12 | 125.9° | 120.8° |
C11 | N10 | H4 | 115.5° | 120.0° |
N10 | C8 | C4 | 118.2° | 120.0° |
N10 | C8 | O9 | 123.0° | 120.0° |
C8 | N10 | H4 | 115.5° | 120.0° |
C2 | C1 | C6 | 119.9° | 120.4° |
C1 | C2 | C3 | 120.3° | 120.2° |
C2 | C1 | H1 | 120.0° | 119.8° |
C1 | C2 | H2 | 119.9° | 119.9° |
C1 | C6 | C5 | 120.7° | 120.2° |
C6 | C1 | H1 | 120.1° | 119.8° |
C1 | C6 | H3 | 119.7° | 120.0° |
C11 | C12 | C13 | 119.0° | 119.2° |
C11 | C12 | H5 | 120.5° | 120.4° |
C2 | C3 | CL2 | 119.3° | 120.1° |
C2 | C3 | C4 | 120.1° | 119.8° |
C3 | C2 | H2 | 119.8° | 119.8° |
C6 | C5 | C4 | 119.8° | 119.8° |
C6 | C5 | CL1 | 119.9° | 120.1° |
C5 | C6 | H3 | 119.6° | 119.9° |
CL2 | C3 | C4 | 120.6° | 120.1° |
C3 | C4 | C5 | 119.2° | 119.7° |
C3 | C4 | C8 | 122.2° | 120.2° |
C4 | C5 | CL1 | 120.2° | 120.1° |
C5 | C4 | C8 | 118.7° | 120.1° |
C4 | C8 | O9 | 118.8° | 120.0° |
C13 | C12 | H5 | 120.5° | 120.4° |
C12 | C13 | H6 | 119.5° | 119.5° |
H9 | C22 | H10 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C22 | C20 | H9 | 109.4° | 107.5° |
C23 | C22 | C20 | H10 | 109.4° | 107.5° |
C22 | C23 | C20 | F1 | 108.0° | 107.4° |
C22 | C23 | C20 | H24 | 106.0° | 107.5° |
C22 | C23 | F1 | H24 | 146.1° | 145.7° |
C23 | C22 | C20 | C18 | 108.3° | 107.6° |
C23 | C22 | C20 | H21 | 106.1° | 107.5° |
C23 | C22 | H9 | H10 | 144.9° | 145.7° |
C22 | C20 | C18 | H21 | 145.4° | 145.6° |
C22 | C20 | C18 | O19 | 17.0° | 0.0° |
C22 | C20 | C18 | N17 | 162.0° | 179.9° |
C20 | C22 | H9 | H10 | 144.8° | 145.7° |
C20 | C23 | F1 | H24 | 145.2° | 145.7° |
C23 | C20 | C18 | H21 | 144.7° | 145.7° |
C23 | C20 | C18 | O19 | 52.9° | 68.7° |
C23 | C20 | C18 | N17 | 128.1° | 111.2° |
F1 | C23 | C20 | C18 | 1.3° | 0.0° |
F1 | C23 | C20 | H21 | 146.1° | 145.0° |
F1 | C23 | C22 | H9 | 2.5° | 145.0° |
F1 | C23 | C22 | H10 | 143.6° | 0.0° |
C20 | C18 | O19 | N17 | 178.9° | 180.0° |
C20 | C18 | N17 | C15 | 178.2° | 174.9° |
C20 | C18 | N17 | H8 | 1.8° | 5.0° |
C18 | C20 | C22 | H9 | 1.1° | 145.0° |
C18 | C20 | C22 | H10 | 142.2° | 0.0° |
C18 | C20 | C23 | H24 | 144.8° | 145.0° |
O19 | C18 | N17 | C15 | 0.8° | 5.1° |
O19 | C18 | N17 | H8 | 179.3° | 175.0° |
O19 | C18 | C20 | H21 | 162.4° | 145.6° |
C18 | N17 | C15 | H8 | 180.0° | 179.9° |
C18 | N17 | C15 | C16 | 30.1° | 175.0° |
C18 | N17 | C15 | N14 | 155.5° | 4.6° |
N17 | C18 | C20 | H21 | 16.6° | 34.4° |
N17 | C15 | C16 | N14 | 174.4° | 179.6° |
N17 | C15 | C16 | C11 | 179.2° | 179.9° |
N17 | C15 | N14 | C13 | 177.1° | 179.8° |
N17 | C15 | C16 | H7 | 0.8° | 0.4° |
C15 | C16 | C11 | H7 | 180.0° | 179.6° |
C16 | C15 | N14 | C13 | 2.6° | 0.2° |
C15 | C16 | C11 | N10 | 178.2° | 179.8° |
C15 | C16 | C11 | C12 | 4.4° | 0.5° |
C16 | C15 | N17 | H8 | 149.8° | 4.9° |
N14 | C15 | C16 | C11 | 4.9° | 0.5° |
C15 | N14 | C13 | C12 | 0.0° | 0.0° |
C15 | N14 | C13 | H6 | 180.0° | 180.0° |
N14 | C15 | C16 | H7 | 175.1° | 179.9° |
N14 | C15 | N17 | H8 | 24.5° | 175.5° |
C16 | C11 | N10 | C12 | 173.3° | 179.7° |
C16 | C11 | N10 | C8 | 173.2° | 26.0° |
C16 | C11 | C12 | C13 | 1.8° | 0.3° |
C16 | C11 | N10 | H4 | 6.8° | 154.0° |
C16 | C11 | C12 | H5 | 178.2° | 179.8° |
N14 | C13 | C12 | C11 | 0.4° | 0.0° |
N14 | C13 | C12 | H6 | 180.0° | 180.0° |
N14 | C13 | C12 | H5 | 179.6° | 180.0° |
C11 | N10 | C8 | H4 | 180.0° | 179.9° |
C11 | N10 | C8 | C4 | 176.7° | 174.3° |
C11 | N10 | C8 | O9 | 1.1° | 5.6° |
N10 | C11 | C12 | C13 | 174.9° | 180.0° |
N10 | C11 | C12 | H5 | 5.1° | 0.1° |
N10 | C11 | C16 | H7 | 1.8° | 0.2° |
C8 | N10 | C11 | C12 | 13.5° | 154.3° |
N10 | C8 | C4 | C3 | 78.9° | 90.0° |
N10 | C8 | C4 | C5 | 101.2° | 90.0° |
N10 | C8 | C4 | O9 | 177.9° | 179.9° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.0° |
C1 | C2 | C3 | CL2 | 178.5° | 179.9° |
C1 | C2 | C3 | C4 | 0.4° | 0.0° |
C2 | C1 | C6 | H3 | 179.9° | 180.0° |
C6 | C1 | C2 | C3 | 0.1° | 0.0° |
C1 | C6 | C5 | H3 | 180.0° | 180.0° |
C1 | C6 | C5 | C4 | 0.5° | 0.0° |
C1 | C6 | C5 | CL1 | 179.5° | 180.0° |
C6 | C1 | C2 | H2 | 179.9° | 180.0° |
C11 | C12 | C13 | H5 | 180.0° | 179.9° |
C12 | C11 | N10 | H4 | 166.5° | 25.6° |
C11 | C12 | C13 | H6 | 179.6° | 180.0° |
C12 | C11 | C16 | H7 | 175.6° | 179.9° |
C2 | C3 | CL2 | C4 | 179.0° | 179.9° |
C2 | C3 | C4 | C5 | 1.0° | 0.1° |
C2 | C3 | C4 | C8 | 178.9° | 180.0° |
C3 | C2 | C1 | H1 | 179.9° | 179.7° |
C6 | C5 | C4 | C3 | 1.0° | 0.0° |
C6 | C5 | C4 | CL1 | 180.0° | 180.0° |
C6 | C5 | C4 | C8 | 178.9° | 180.0° |
C5 | C6 | C1 | H1 | 179.9° | 179.7° |
CL2 | C3 | C4 | C5 | 178.0° | 180.0° |
CL2 | C3 | C4 | C8 | 2.1° | 0.0° |
CL2 | C3 | C2 | H2 | 1.5° | 0.1° |
C3 | C4 | C5 | C8 | 179.9° | 180.0° |
C3 | C4 | C5 | CL1 | 179.0° | 180.0° |
C3 | C4 | C8 | O9 | 103.2° | 90.0° |
C4 | C3 | C2 | H2 | 179.6° | 180.0° |
C5 | C4 | C8 | O9 | 76.7° | 90.0° |
C4 | C5 | C6 | H3 | 179.6° | 180.0° |
CL1 | C5 | C4 | C8 | 1.1° | 0.0° |
CL1 | C5 | C6 | H3 | 0.4° | 0.0° |
C4 | C8 | N10 | H4 | 3.3° | 5.7° |
O9 | C8 | N10 | H4 | 178.9° | 174.3° |
H1 | C1 | C2 | H2 | 0.1° | 0.3° |
H1 | C1 | C6 | H3 | 0.1° | 0.3° |
H5 | C12 | C13 | H6 | 0.4° | 0.0° |
H21 | C20 | C22 | H9 | 144.5° | 0.0° |
H21 | C20 | C22 | H10 | 3.3° | 145.0° |
H21 | C20 | C23 | H24 | 0.1° | 0.0° |
H9 | C22 | C23 | H24 | 144.5° | 0.0° |
H10 | C22 | C23 | H24 | 3.3° | 145.0° |