QOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | N | sing | 1.45Å | 1.48Å | |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C12 | doub | 1.33Å | 1.34Å | 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 | 1.43Å | |
| N | C10 | sing | 1.33Å | 1.37Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C10 | C6 | sing | 1.50Å | 1.52Å | |
| C10 | O | doub | 1.21Å | 1.22Å | |
| C6 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.73Å | |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| 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° | 119.5° |
| C15 | C16 | C17 | 120.7° | 121.1° |
| C16 | C15 | H8 | 119.7° | 120.2° |
| C15 | C16 | H15 | 119.6° | 119.5° |
| C15 | C14 | C13 | 123.2° | 122.0° |
| C15 | C14 | C19 | 119.1° | 119.3° |
| C14 | C15 | H8 | 119.7° | 120.3° |
| C16 | C17 | C18 | 120.6° | 121.0° |
| C16 | C17 | H9 | 119.7° | 119.5° |
| C17 | C16 | H15 | 119.7° | 119.4° |
| C8 | C9 | N | 113.7° | 110.5° |
| C9 | C8 | C7 | 112.4° | 108.7° |
| C9 | C8 | H5 | 108.7° | 109.6° |
| C9 | C8 | H6 | 108.7° | 109.8° |
| C8 | C9 | H12 | 108.4° | 109.3° |
| C8 | C9 | H13 | 108.4° | 109.3° |
| C9 | N | C11 | 115.1° | 117.8° |
| C9 | N | C10 | 124.1° | 124.2° |
| N | C9 | H12 | 108.4° | 109.4° |
| N | C9 | H13 | 108.4° | 109.3° |
| C14 | C13 | N1 | 124.3° | 120.2° |
| C13 | C14 | C19 | 117.8° | 118.8° |
| C14 | C13 | H7 | 117.9° | 119.9° |
| C13 | N1 | C12 | 117.3° | 122.9° |
| N1 | C13 | H7 | 117.9° | 119.9° |
| C14 | C19 | C18 | 117.9° | 119.6° |
| C14 | C19 | C11 | 117.8° | 118.2° |
| C8 | C7 | C6 | 110.2° | 108.4° |
| C8 | C7 | H3 | 109.3° | 109.7° |
| C8 | C7 | H4 | 109.3° | 109.7° |
| C7 | C8 | H5 | 108.7° | 109.6° |
| C7 | C8 | H6 | 108.7° | 109.6° |
| C17 | C18 | C19 | 121.1° | 119.5° |
| C18 | C17 | H9 | 119.7° | 119.5° |
| C17 | C18 | H14 | 119.5° | 120.2° |
| N1 | C12 | C11 | 125.3° | 121.6° |
| N1 | C12 | H16 | 117.3° | 119.1° |
| C18 | C19 | C11 | 124.3° | 122.2° |
| C19 | C18 | H14 | 119.5° | 120.3° |
| C19 | C11 | C12 | 117.6° | 118.5° |
| C19 | C11 | N | 124.1° | 120.8° |
| C12 | C11 | N | 118.4° | 120.7° |
| C11 | C12 | H16 | 117.3° | 119.3° |
| C11 | N | C10 | 120.2° | 118.0° |
| N | C10 | C6 | 116.5° | 123.5° |
| N | C10 | O | 121.9° | 118.2° |
| C7 | C6 | C10 | 109.2° | 109.8° |
| C7 | C6 | C3 | 116.4° | 109.4° |
| C7 | C6 | H2 | 105.4° | 109.4° |
| C6 | C7 | H3 | 109.3° | 109.7° |
| C6 | C7 | H4 | 109.3° | 109.6° |
| C6 | C10 | O | 121.6° | 118.3° |
| C10 | C6 | C3 | 113.7° | 109.4° |
| C10 | C6 | H2 | 105.5° | 109.4° |
| C6 | C3 | C4 | 119.1° | 120.0° |
| C6 | C3 | C2 | 121.9° | 120.0° |
| C3 | C6 | H2 | 105.6° | 109.4° |
| C4 | C3 | C2 | 118.9° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | H10 | 119.6° | 120.0° |
| C4 | C5 | CL1 | 118.9° | 120.0° |
| C4 | C5 | C | 120.2° | 119.9° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C2 | C1 | C | 119.8° | 120.0° |
| C1 | C2 | H10 | 119.6° | 120.0° |
| C2 | C1 | H11 | 120.1° | 120.0° |
| CL1 | C5 | C | 120.9° | 120.0° |
| C5 | C | C1 | 119.8° | 120.0° |
| C5 | C | CL | 121.1° | 120.0° |
| C1 | C | CL | 119.1° | 120.0° |
| C | C1 | H11 | 120.1° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.7° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 178.5° | 180.0° |
| C16 | C15 | C14 | C19 | 0.9° | 0.1° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H9 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C19 | 179.3° | 179.9° |
| C15 | C14 | C13 | N1 | 179.5° | 180.0° |
| C15 | C14 | C19 | C18 | 1.1° | 0.0° |
| C15 | C14 | C19 | C11 | 179.3° | 179.9° |
| C15 | C14 | C13 | H7 | 0.5° | 0.1° |
| C14 | C15 | C16 | H15 | 179.9° | 179.9° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C16 | C15 | H8 | 179.9° | 180.0° |
| C16 | C17 | C18 | H14 | 179.8° | 180.0° |
| C8 | C9 | N | H12 | 120.6° | 120.3° |
| C8 | C9 | N | H13 | 120.6° | 120.3° |
| C9 | C8 | C7 | H5 | 120.4° | 119.8° |
| C9 | C8 | C7 | H6 | 120.4° | 120.0° |
| C8 | C9 | N | C11 | 165.0° | 161.0° |
| C8 | C9 | N | C10 | 24.0° | 19.0° |
| C9 | C8 | C7 | C6 | 55.4° | 67.5° |
| C9 | C8 | C7 | H3 | 64.8° | 172.7° |
| C9 | C8 | C7 | H4 | 175.5° | 52.2° |
| C9 | C8 | H5 | H6 | 118.7° | 120.5° |
| C8 | C9 | H12 | H13 | 118.1° | 119.4° |
| N | C9 | C8 | C7 | 36.0° | 50.7° |
| C9 | N | C11 | C19 | 67.4° | 90.0° |
| C9 | N | C11 | C12 | 112.8° | 90.0° |
| C9 | N | C11 | C10 | 171.3° | 180.0° |
| C9 | N | C10 | C6 | 29.7° | 2.2° |
| C9 | N | C10 | O | 151.8° | 177.8° |
| N | C9 | C8 | H5 | 156.4° | 69.1° |
| N | C9 | C8 | H6 | 84.4° | 170.5° |
| N | C9 | H12 | H13 | 118.0° | 119.5° |
| C14 | C13 | N1 | H7 | 180.0° | 179.9° |
| C14 | C13 | N1 | C12 | 0.9° | 0.1° |
| C13 | C14 | C19 | C18 | 178.3° | 179.9° |
| C13 | C14 | C19 | C11 | 1.3° | 0.0° |
| C13 | C14 | C15 | H8 | 1.5° | 0.1° |
| N1 | C13 | C14 | C19 | 0.2° | 0.1° |
| C13 | N1 | C12 | C11 | 0.9° | 0.0° |
| C13 | N1 | C12 | H16 | 179.1° | 180.0° |
| C14 | C19 | C18 | C17 | 0.6° | 0.0° |
| C14 | C19 | C18 | C11 | 179.6° | 180.0° |
| C14 | C19 | C11 | C12 | 1.4° | 0.0° |
| C14 | C19 | C11 | N | 178.8° | 179.9° |
| C19 | C14 | C13 | H7 | 179.8° | 180.0° |
| C19 | C14 | C15 | H8 | 179.2° | 180.0° |
| C14 | C19 | C18 | H14 | 179.4° | 179.9° |
| C8 | C7 | C6 | H3 | 120.1° | 119.8° |
| C8 | C7 | C6 | H4 | 120.1° | 119.8° |
| C8 | C7 | C6 | C10 | 58.9° | 48.9° |
| C8 | C7 | C6 | C3 | 170.6° | 169.0° |
| C8 | C7 | C6 | H2 | 54.1° | 71.1° |
| C8 | C7 | H3 | H4 | 119.7° | 120.6° |
| C7 | C8 | H5 | H6 | 118.7° | 120.3° |
| C7 | C8 | C9 | H12 | 156.6° | 171.1° |
| C7 | C8 | C9 | H13 | 84.6° | 69.6° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C11 | 179.8° | 180.0° |
| C18 | C17 | C16 | H15 | 179.6° | 180.0° |
| N1 | C12 | C11 | C19 | 0.3° | 0.0° |
| N1 | C12 | C11 | H16 | 180.0° | 180.0° |
| N1 | C12 | C11 | N | 179.9° | 179.9° |
| C12 | N1 | C13 | H7 | 179.1° | 180.0° |
| C18 | C19 | C11 | C12 | 178.2° | 180.0° |
| C18 | C19 | C11 | N | 1.6° | 0.1° |
| C19 | C18 | C17 | H9 | 179.8° | 180.0° |
| C19 | C11 | C12 | N | 179.8° | 179.9° |
| C19 | C11 | N | C10 | 103.9° | 90.0° |
| C11 | C19 | C18 | H14 | 0.2° | 0.1° |
| C19 | C11 | C12 | H16 | 179.7° | 180.0° |
| C12 | C11 | N | C10 | 75.9° | 89.9° |
| C11 | N | C10 | C6 | 159.8° | 177.8° |
| C11 | N | C10 | O | 18.7° | 2.2° |
| C11 | N | C9 | H12 | 44.4° | 40.7° |
| C11 | N | C9 | H13 | 74.4° | 78.7° |
| N | C11 | C12 | H16 | 0.1° | 0.1° |
| N | C10 | C6 | C7 | 46.0° | 17.6° |
| N | C10 | C6 | O | 178.5° | 180.0° |
| N | C10 | C6 | C3 | 177.9° | 137.7° |
| N | C10 | C6 | H2 | 66.9° | 102.5° |
| C10 | N | C9 | H12 | 144.7° | 139.3° |
| C10 | N | C9 | H13 | 96.6° | 101.3° |
| C7 | C6 | C10 | C3 | 131.9° | 120.1° |
| C7 | C6 | C10 | H2 | 112.9° | 120.1° |
| C7 | C6 | C10 | O | 135.5° | 162.4° |
| C7 | C6 | C3 | H2 | 116.5° | 119.8° |
| C7 | C6 | C3 | C4 | 115.6° | 119.9° |
| C7 | C6 | C3 | C2 | 65.8° | 60.2° |
| C6 | C7 | H3 | H4 | 119.7° | 120.5° |
| C6 | C7 | C8 | H5 | 175.8° | 52.3° |
| C6 | C7 | C8 | H6 | 65.1° | 172.5° |
| C10 | C6 | C3 | H2 | 115.2° | 119.8° |
| C10 | C6 | C3 | C4 | 116.2° | 119.8° |
| C10 | C6 | C3 | C2 | 62.5° | 60.2° |
| C10 | C6 | C7 | H3 | 61.2° | 168.7° |
| C10 | C6 | C7 | H4 | 179.0° | 70.8° |
| O | C10 | C6 | C3 | 3.6° | 42.3° |
| O | C10 | C6 | H2 | 111.6° | 77.5° |
| C6 | C3 | C4 | C2 | 178.7° | 180.0° |
| C6 | C3 | C4 | C5 | 177.3° | 180.0° |
| C6 | C3 | C2 | C1 | 176.5° | 180.0° |
| C6 | C3 | C4 | H1 | 2.7° | 0.2° |
| C3 | C6 | C7 | H3 | 69.3° | 71.2° |
| C3 | C6 | C7 | H4 | 50.5° | 49.3° |
| C6 | C3 | C2 | H10 | 3.5° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 2.2° | 0.0° |
| C3 | C4 | C5 | CL1 | 177.6° | 179.7° |
| C3 | C4 | C5 | C | 0.7° | 0.3° |
| C4 | C3 | C6 | H2 | 1.0° | 0.0° |
| C4 | C3 | C2 | H10 | 177.8° | 179.9° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.9° | 0.3° |
| C2 | C3 | C4 | H1 | 178.6° | 179.7° |
| C2 | C3 | C6 | H2 | 177.7° | 180.0° |
| C3 | C2 | C1 | H11 | 179.1° | 180.0° |
| C4 | C5 | CL1 | C | 178.3° | 180.0° |
| C4 | C5 | C | C1 | 2.0° | 0.5° |
| C4 | C5 | C | CL | 175.8° | 180.0° |
| C2 | C1 | C | C5 | 1.2° | 0.6° |
| C2 | C1 | C | H11 | 180.0° | 179.7° |
| C2 | C1 | C | CL | 176.7° | 180.0° |
| CL1 | C5 | C | C1 | 176.3° | 179.4° |
| CL1 | C5 | C | CL | 5.9° | 0.0° |
| CL1 | C5 | C4 | H1 | 2.3° | 0.0° |
| C5 | C | C1 | CL | 177.9° | 179.5° |
| C | C5 | C4 | H1 | 179.3° | 180.0° |
| C5 | C | C1 | H11 | 178.8° | 179.7° |
| C | C1 | C2 | H10 | 179.1° | 179.8° |
| CL | C | C1 | H11 | 3.3° | 0.3° |
| H2 | C6 | C7 | H3 | 174.2° | 48.6° |
| H2 | C6 | C7 | H4 | 66.0° | 169.1° |
| H3 | C7 | C8 | H5 | 55.7° | 67.5° |
| H3 | C7 | C8 | H6 | 174.8° | 52.8° |
| H4 | C7 | C8 | H5 | 64.1° | 172.0° |
| H4 | C7 | C8 | H6 | 55.0° | 67.8° |
| H5 | C8 | C9 | H12 | 82.9° | 51.3° |
| H5 | C8 | C9 | H13 | 35.8° | 170.6° |
| H6 | C8 | C9 | H12 | 36.2° | 69.1° |
| H6 | C8 | C9 | H13 | 154.9° | 50.3° |
| H8 | C15 | C16 | H15 | 0.1° | 0.0° |
| H9 | C17 | C18 | H14 | 0.2° | 0.1° |
| H9 | C17 | C16 | H15 | 0.5° | 0.1° |
| H10 | C2 | C1 | H11 | 0.9° | 0.1° |
