QO0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
C13 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
C19 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | N | sing | 1.40Å | 1.41Å | |
N | C10 | sing | 1.35Å | 1.35Å | |
C | O | sing | 1.43Å | 1.43Å | |
O | C1 | sing | 1.43Å | 1.42Å | |
C10 | C1 | sing | 1.51Å | 1.55Å | |
C10 | O2 | doub | 1.21Å | 1.22Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C1 | C9 | sing | 1.51Å | 1.51Å | |
C3 | O1 | sing | 1.43Å | 1.44Å | |
C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
O1 | C4 | sing | 1.36Å | 1.38Å | |
C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | CL1 | sing | 1.74Å | 1.73Å | |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | CL | sing | 1.74Å | 1.73Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
N | H13 | sing | 0.97Å | 1.00Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C14 | 120.6° | 119.6° |
C15 | C16 | C17 | 120.6° | 121.0° |
C16 | C15 | H4 | 119.7° | 120.3° |
C15 | C16 | H15 | 119.7° | 119.5° |
C15 | C14 | C13 | 123.3° | 122.0° |
C15 | C14 | C19 | 119.0° | 119.3° |
C14 | C15 | H4 | 119.7° | 120.2° |
C16 | C17 | C18 | 120.6° | 121.0° |
C16 | C17 | H5 | 119.7° | 119.5° |
C17 | C16 | H15 | 119.7° | 119.5° |
C14 | C13 | N1 | 124.1° | 120.2° |
C13 | C14 | C19 | 117.7° | 118.7° |
C14 | C13 | H3 | 118.0° | 119.9° |
C13 | N1 | C12 | 117.5° | 122.9° |
N1 | C13 | H3 | 117.9° | 119.9° |
C14 | C19 | C18 | 118.2° | 119.6° |
C14 | C19 | C11 | 118.1° | 118.2° |
N1 | C12 | C11 | 125.0° | 121.6° |
N1 | C12 | H16 | 117.5° | 119.2° |
C17 | C18 | C19 | 120.9° | 119.5° |
C18 | C17 | H5 | 119.7° | 119.5° |
C17 | C18 | H14 | 119.5° | 120.2° |
C18 | C19 | C11 | 123.6° | 122.2° |
C19 | C18 | H14 | 119.6° | 120.3° |
C19 | C11 | C12 | 117.5° | 118.4° |
C19 | C11 | N | 118.2° | 120.7° |
C12 | C11 | N | 124.3° | 120.9° |
C11 | C12 | H16 | 117.5° | 119.2° |
C11 | N | C10 | 125.1° | 120.0° |
C11 | N | H13 | 117.5° | 120.1° |
N | C10 | C1 | 115.4° | 120.0° |
N | C10 | O2 | 123.9° | 120.0° |
C10 | N | H13 | 117.4° | 120.0° |
C | O | C1 | 116.9° | 114.0° |
O | C | H10 | 109.5° | 109.5° |
O | C | H11 | 109.5° | 109.5° |
O | C | H12 | 109.4° | 109.5° |
O | C1 | C10 | 102.7° | 109.4° |
O | C1 | C2 | 113.6° | 109.4° |
O | C1 | C9 | 109.9° | 109.5° |
C1 | C10 | O2 | 120.6° | 120.0° |
C10 | C1 | C2 | 104.7° | 109.4° |
C10 | C1 | C9 | 113.5° | 109.4° |
C1 | C2 | C3 | 110.2° | 108.3° |
C2 | C1 | C9 | 112.0° | 109.7° |
C1 | C2 | H8 | 109.3° | 109.7° |
C1 | C2 | H9 | 109.3° | 109.7° |
C2 | C3 | O1 | 112.3° | 108.4° |
C2 | C3 | H6 | 108.8° | 109.6° |
C2 | C3 | H7 | 108.7° | 109.7° |
C3 | C2 | H8 | 109.3° | 109.7° |
C3 | C2 | H9 | 109.3° | 109.7° |
C1 | C9 | C8 | 120.9° | 118.8° |
C1 | C9 | C4 | 120.1° | 121.4° |
C3 | O1 | C4 | 115.5° | 117.8° |
O1 | C3 | H6 | 108.7° | 109.7° |
O1 | C3 | H7 | 108.8° | 109.8° |
C8 | C9 | C4 | 118.1° | 119.9° |
C9 | C8 | C7 | 120.3° | 120.3° |
C9 | C8 | H2 | 119.9° | 119.8° |
C9 | C4 | O1 | 122.7° | 121.8° |
C9 | C4 | C5 | 121.9° | 119.7° |
C8 | C7 | CL1 | 119.1° | 120.0° |
C8 | C7 | C6 | 120.4° | 119.9° |
C7 | C8 | H2 | 119.9° | 119.9° |
O1 | C4 | C5 | 115.4° | 118.5° |
C4 | C5 | C6 | 118.8° | 120.2° |
C4 | C5 | H1 | 120.6° | 119.9° |
CL1 | C7 | C6 | 120.5° | 120.0° |
C7 | C6 | C5 | 120.5° | 119.9° |
C7 | C6 | CL | 120.5° | 120.0° |
C5 | C6 | CL | 118.9° | 120.0° |
C6 | C5 | H1 | 120.6° | 119.9° |
H6 | C3 | H7 | 109.5° | 109.7° |
H8 | C2 | H9 | 109.5° | 109.7° |
H10 | C | H11 | 109.4° | 109.4° |
H10 | C | H12 | 109.5° | 109.5° |
H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C14 | H4 | 180.0° | 180.0° |
C15 | C16 | C17 | H15 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 179.4° | 180.0° |
C16 | C15 | C14 | C19 | 0.5° | 0.0° |
C15 | C16 | C17 | C18 | 0.3° | 0.0° |
C15 | C16 | C17 | H5 | 179.7° | 180.0° |
C14 | C15 | C16 | C17 | 0.7° | 0.0° |
C15 | C14 | C13 | C19 | 179.8° | 179.9° |
C15 | C14 | C13 | N1 | 179.6° | 180.0° |
C15 | C14 | C19 | C18 | 0.1° | 0.0° |
C15 | C14 | C19 | C11 | 179.9° | 180.0° |
C15 | C14 | C13 | H3 | 0.4° | 0.1° |
C14 | C15 | C16 | H15 | 179.4° | 180.0° |
C16 | C17 | C18 | H5 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.2° | 0.0° |
C17 | C16 | C15 | H4 | 179.3° | 180.0° |
C16 | C17 | C18 | H14 | 179.8° | 180.0° |
C14 | C13 | N1 | H3 | 180.0° | 179.9° |
C14 | C13 | N1 | C12 | 0.6° | 0.1° |
C13 | C14 | C19 | C18 | 179.9° | 179.9° |
C13 | C14 | C19 | C11 | 0.3° | 0.0° |
C13 | C14 | C15 | H4 | 0.6° | 0.0° |
N1 | C13 | C14 | C19 | 0.6° | 0.1° |
C13 | N1 | C12 | C11 | 0.4° | 0.1° |
C13 | N1 | C12 | H16 | 179.6° | 179.9° |
C14 | C19 | C18 | C17 | 0.4° | 0.0° |
C14 | C19 | C18 | C11 | 179.8° | 180.0° |
C14 | C19 | C11 | C12 | 0.1° | 0.0° |
C14 | C19 | C11 | N | 177.3° | 180.0° |
C19 | C14 | C13 | H3 | 179.4° | 179.9° |
C19 | C14 | C15 | H4 | 179.5° | 180.0° |
C14 | C19 | C18 | H14 | 179.6° | 180.0° |
N1 | C12 | C11 | C19 | 0.1° | 0.0° |
N1 | C12 | C11 | H16 | 180.0° | 180.0° |
N1 | C12 | C11 | N | 177.2° | 180.0° |
C12 | N1 | C13 | H3 | 179.3° | 180.0° |
C17 | C18 | C19 | H14 | 180.0° | 180.0° |
C17 | C18 | C19 | C11 | 179.8° | 180.0° |
C18 | C17 | C16 | H15 | 179.7° | 180.0° |
C18 | C19 | C11 | C12 | 179.9° | 180.0° |
C18 | C19 | C11 | N | 2.9° | 0.0° |
C19 | C18 | C17 | H5 | 179.8° | 180.0° |
C19 | C11 | C12 | N | 177.0° | 180.0° |
C19 | C11 | N | C10 | 97.4° | 161.2° |
C19 | C11 | N | H13 | 82.6° | 18.8° |
C11 | C19 | C18 | H14 | 0.2° | 0.0° |
C19 | C11 | C12 | H16 | 179.8° | 180.0° |
C12 | C11 | N | C10 | 79.6° | 18.8° |
C12 | C11 | N | H13 | 100.4° | 161.2° |
C11 | N | C10 | H13 | 180.0° | 180.0° |
C11 | N | C10 | C1 | 178.8° | 174.8° |
C11 | N | C10 | O2 | 0.6° | 5.2° |
N | C11 | C12 | H16 | 2.8° | 0.0° |
N | C10 | C1 | O | 40.9° | 37.1° |
N | C10 | C1 | O2 | 178.3° | 180.0° |
N | C10 | C1 | C2 | 78.0° | 157.0° |
N | C10 | C1 | C9 | 159.5° | 82.8° |
C | O | C1 | C10 | 169.6° | 64.4° |
C | O | C1 | C2 | 57.1° | 55.5° |
C | O | C1 | C9 | 69.3° | 175.7° |
O | C | H10 | H11 | 120.0° | 120.0° |
O | C | H10 | H12 | 120.0° | 120.1° |
O | C | H11 | H12 | 120.0° | 120.0° |
O | C1 | C10 | C2 | 118.9° | 119.9° |
O | C1 | C10 | C9 | 118.6° | 119.9° |
O | C1 | C10 | O2 | 140.9° | 142.9° |
O | C1 | C2 | C9 | 125.3° | 120.1° |
O | C1 | C2 | C3 | 167.4° | 168.3° |
O | C1 | C9 | C8 | 42.4° | 42.1° |
O | C1 | C9 | C4 | 148.4° | 137.8° |
O | C1 | C2 | H8 | 72.5° | 72.1° |
O | C1 | C2 | H9 | 47.3° | 48.5° |
C1 | O | C | H10 | 180.0° | 64.4° |
C1 | O | C | H11 | 60.0° | 55.6° |
C1 | O | C | H12 | 60.0° | 175.5° |
C10 | C1 | C2 | C9 | 123.4° | 120.0° |
C10 | C1 | C2 | C3 | 81.3° | 71.8° |
C10 | C1 | C9 | C8 | 72.0° | 77.8° |
C10 | C1 | C9 | C4 | 97.2° | 102.3° |
C10 | C1 | C2 | H8 | 38.8° | 47.8° |
C10 | C1 | C2 | H9 | 158.6° | 168.4° |
C1 | C10 | N | H13 | 1.2° | 5.2° |
O2 | C10 | C1 | C2 | 100.2° | 23.0° |
O2 | C10 | C1 | C9 | 22.3° | 97.2° |
O2 | C10 | N | H13 | 179.4° | 174.8° |
C1 | C2 | C3 | H8 | 120.1° | 119.7° |
C1 | C2 | C3 | H9 | 120.1° | 119.7° |
C1 | C2 | C3 | O1 | 57.4° | 64.8° |
C2 | C1 | C9 | C8 | 169.7° | 162.1° |
C2 | C1 | C9 | C4 | 21.1° | 17.8° |
C1 | C2 | C3 | H6 | 63.0° | 175.6° |
C1 | C2 | C3 | H7 | 177.9° | 55.1° |
C1 | C2 | H8 | H9 | 119.7° | 120.6° |
C3 | C2 | C1 | C9 | 42.1° | 48.2° |
C2 | C3 | O1 | H6 | 120.4° | 119.6° |
C2 | C3 | O1 | H7 | 120.4° | 119.8° |
C2 | C3 | O1 | C4 | 49.5° | 49.3° |
C2 | C3 | H6 | H7 | 118.7° | 120.5° |
C3 | C2 | H8 | H9 | 119.7° | 120.6° |
C1 | C9 | C8 | C4 | 169.4° | 179.9° |
C1 | C9 | C8 | C7 | 169.5° | 179.9° |
C1 | C9 | C4 | O1 | 12.9° | 0.5° |
C1 | C9 | C4 | C5 | 169.2° | 179.8° |
C1 | C9 | C8 | H2 | 10.5° | 0.1° |
C9 | C1 | C2 | H8 | 162.2° | 167.9° |
C9 | C1 | C2 | H9 | 78.0° | 71.5° |
C3 | O1 | C4 | C9 | 26.9° | 17.3° |
C3 | O1 | C4 | C5 | 155.1° | 163.0° |
O1 | C3 | H6 | H7 | 118.7° | 120.6° |
O1 | C3 | C2 | H8 | 177.6° | 175.6° |
O1 | C3 | C2 | H9 | 62.7° | 55.0° |
C9 | C8 | C7 | H2 | 180.0° | 180.0° |
C8 | C9 | C4 | O1 | 177.6° | 179.5° |
C8 | C9 | C4 | C5 | 0.3° | 0.3° |
C9 | C8 | C7 | CL1 | 179.9° | 180.0° |
C9 | C8 | C7 | C6 | 0.1° | 0.0° |
C4 | C9 | C8 | C7 | 0.1° | 0.2° |
C9 | C4 | O1 | C5 | 178.0° | 179.7° |
C9 | C4 | C5 | C6 | 0.6° | 0.2° |
C9 | C4 | C5 | H1 | 179.4° | 179.8° |
C4 | C9 | C8 | H2 | 180.0° | 179.8° |
C8 | C7 | CL1 | C6 | 179.8° | 180.0° |
C8 | C7 | C6 | C5 | 0.2° | 0.1° |
C8 | C7 | C6 | CL | 177.7° | 179.8° |
O1 | C4 | C5 | C6 | 177.4° | 179.6° |
O1 | C4 | C5 | H1 | 2.6° | 0.5° |
C4 | O1 | C3 | H6 | 70.9° | 168.9° |
C4 | O1 | C3 | H7 | 169.9° | 70.6° |
C4 | C5 | C6 | C7 | 0.5° | 0.0° |
C4 | C5 | C6 | H1 | 180.0° | 179.9° |
C4 | C5 | C6 | CL | 177.4° | 179.9° |
CL1 | C7 | C6 | C5 | 179.6° | 179.9° |
CL1 | C7 | C6 | CL | 2.5° | 0.1° |
CL1 | C7 | C8 | H2 | 0.1° | 0.0° |
C7 | C6 | C5 | CL | 178.0° | 179.9° |
C7 | C6 | C5 | H1 | 179.5° | 179.9° |
C6 | C7 | C8 | H2 | 179.9° | 180.0° |
CL | C6 | C5 | H1 | 2.6° | 0.0° |
H4 | C15 | C16 | H15 | 0.7° | 0.0° |
H5 | C17 | C18 | H14 | 0.2° | 0.0° |
H5 | C17 | C16 | H15 | 0.3° | 0.0° |
H6 | C3 | C2 | H8 | 57.2° | 55.9° |
H6 | C3 | C2 | H9 | 176.9° | 64.7° |
H7 | C3 | C2 | H8 | 62.0° | 64.6° |
H7 | C3 | C2 | H9 | 57.8° | 174.8° |
H10 | C | H11 | H12 | 120.0° | 120.0° |