QHC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.50Å | 1.51Å | |
| CL7 | C2 | sing | 1.74Å | 1.74Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | N23 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N23 | C18 | sing | 1.35Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N10 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | O20 | doub | 1.21Å | 1.22Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F22 | C1 | C6 | 120.8° | 120.0° |
| F22 | C1 | C2 | 118.4° | 119.9° |
| C6 | C1 | C2 | 120.8° | 120.0° |
| C1 | C6 | C5 | 120.5° | 119.9° |
| C1 | C6 | H3 | 119.7° | 120.1° |
| C1 | C2 | CL7 | 118.5° | 119.9° |
| C1 | C2 | C3 | 119.7° | 120.2° |
| C17 | C16 | C15 | 114.8° | 108.5° |
| C16 | C17 | C12 | 114.0° | 110.5° |
| C17 | C16 | H9 | 108.1° | 109.6° |
| C17 | C16 | H10 | 108.1° | 109.7° |
| C16 | C17 | H11 | 108.3° | 109.3° |
| C16 | C17 | H12 | 108.3° | 109.3° |
| C16 | C15 | C14 | 107.4° | 108.5° |
| C16 | C15 | H7 | 110.0° | 109.6° |
| C16 | C15 | H8 | 110.0° | 109.8° |
| C15 | C16 | H9 | 108.1° | 109.6° |
| C15 | C16 | H10 | 108.1° | 109.7° |
| C6 | C5 | C8 | 120.8° | 120.1° |
| C6 | C5 | C4 | 117.7° | 119.8° |
| C5 | C6 | H3 | 119.8° | 120.1° |
| C17 | C12 | C13 | 122.0° | 122.9° |
| C17 | C12 | C8 | 119.0° | 118.8° |
| C12 | C17 | H11 | 108.4° | 109.3° |
| C12 | C17 | H12 | 108.3° | 109.3° |
| CL7 | C2 | C3 | 121.8° | 119.9° |
| C15 | C14 | C13 | 108.5° | 110.5° |
| C15 | C14 | N23 | 110.1° | 109.3° |
| C15 | C14 | H6 | 106.7° | 109.1° |
| C14 | C15 | H7 | 110.0° | 109.6° |
| C14 | C15 | H8 | 109.9° | 109.7° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C2 | C3 | H1 | 120.3° | 119.9° |
| C13 | C14 | N23 | 117.1° | 109.3° |
| C14 | C13 | C12 | 120.9° | 122.5° |
| C14 | C13 | C11 | 120.0° | 118.5° |
| C13 | C14 | H6 | 106.8° | 109.3° |
| C14 | N23 | C18 | 131.1° | 120.0° |
| N23 | C14 | H6 | 107.1° | 109.3° |
| C14 | N23 | H18 | 114.5° | 120.0° |
| C13 | C12 | C8 | 118.8° | 118.4° |
| C12 | C13 | C11 | 118.8° | 119.0° |
| C12 | C8 | C5 | 124.4° | 120.4° |
| C12 | C8 | C9 | 117.5° | 119.1° |
| C8 | C5 | C4 | 121.2° | 120.1° |
| C5 | C8 | C9 | 118.1° | 120.5° |
| C5 | C4 | C3 | 121.6° | 120.0° |
| C5 | C4 | H2 | 119.2° | 120.1° |
| C13 | C11 | N10 | 121.0° | 121.3° |
| C13 | C11 | H5 | 119.5° | 119.3° |
| N23 | C18 | C19 | 119.8° | 120.0° |
| N23 | C18 | O20 | 120.9° | 120.0° |
| C18 | N23 | H18 | 114.5° | 120.0° |
| C8 | C9 | N10 | 121.4° | 120.5° |
| C8 | C9 | H4 | 119.3° | 119.8° |
| C4 | C3 | H1 | 120.3° | 120.0° |
| C3 | C4 | H2 | 119.1° | 120.0° |
| C11 | N10 | C9 | 122.3° | 121.7° |
| N10 | C11 | H5 | 119.5° | 119.4° |
| N10 | C9 | H4 | 119.3° | 119.8° |
| C19 | C18 | O20 | 119.2° | 120.0° |
| C18 | C19 | C21 | 111.3° | 109.5° |
| C18 | C19 | H13 | 109.0° | 109.5° |
| C18 | C19 | H14 | 109.0° | 109.5° |
| C21 | C19 | H13 | 109.0° | 109.5° |
| C21 | C19 | H14 | 109.0° | 109.5° |
| C19 | C21 | H15 | 109.5° | 109.5° |
| C19 | C21 | H16 | 109.5° | 109.5° |
| C19 | C21 | H17 | 109.4° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.6° |
| H9 | C16 | H10 | 109.5° | 109.8° |
| H11 | C17 | H12 | 109.5° | 109.1° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.5° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F22 | C1 | C6 | C2 | 178.8° | 179.7° |
| F22 | C1 | C6 | C5 | 179.2° | 179.7° |
| F22 | C1 | C2 | CL7 | 1.3° | 0.3° |
| F22 | C1 | C2 | C3 | 179.9° | 179.8° |
| F22 | C1 | C6 | H3 | 0.8° | 0.3° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | CL7 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C6 | C5 | C8 | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 3.3° | 0.0° |
| C2 | C1 | C6 | C5 | 2.0° | 0.0° |
| C1 | C2 | CL7 | C3 | 178.6° | 179.9° |
| C1 | C2 | C3 | C4 | 1.8° | 0.0° |
| C1 | C2 | C3 | H1 | 178.1° | 180.0° |
| C2 | C1 | C6 | H3 | 178.0° | 180.0° |
| C17 | C16 | C15 | H9 | 120.8° | 119.7° |
| C17 | C16 | C15 | H10 | 120.8° | 119.7° |
| C16 | C17 | C12 | H11 | 120.7° | 120.3° |
| C16 | C17 | C12 | H12 | 120.6° | 120.3° |
| C17 | C16 | C15 | C14 | 57.7° | 69.7° |
| C16 | C17 | C12 | C13 | 1.4° | 17.7° |
| C16 | C17 | C12 | C8 | 174.9° | 162.6° |
| C17 | C16 | C15 | H7 | 177.4° | 50.0° |
| C17 | C16 | C15 | H8 | 61.9° | 170.5° |
| C17 | C16 | H9 | H10 | 117.6° | 120.5° |
| C16 | C17 | H11 | H12 | 118.0° | 119.5° |
| C15 | C16 | C17 | C12 | 25.2° | 50.8° |
| C16 | C15 | C14 | H7 | 119.7° | 119.7° |
| C16 | C15 | C14 | H8 | 119.7° | 119.9° |
| C16 | C15 | C14 | C13 | 62.1° | 51.1° |
| C16 | C15 | C14 | N23 | 168.6° | 171.4° |
| C16 | C15 | C14 | H6 | 52.7° | 69.1° |
| C16 | C15 | H7 | H8 | 121.0° | 120.6° |
| C15 | C16 | H9 | H10 | 117.6° | 120.5° |
| C15 | C16 | C17 | H11 | 95.5° | 171.1° |
| C15 | C16 | C17 | H12 | 145.8° | 69.5° |
| C6 | C5 | C8 | C12 | 63.3° | 50.3° |
| C6 | C5 | C8 | C4 | 174.1° | 179.9° |
| C6 | C5 | C8 | C9 | 113.8° | 130.0° |
| C6 | C5 | C4 | C3 | 4.0° | 0.1° |
| C6 | C5 | C4 | H2 | 176.0° | 179.9° |
| C17 | C12 | C13 | C14 | 6.1° | 0.9° |
| C17 | C12 | C13 | C8 | 176.3° | 179.7° |
| C17 | C12 | C8 | C5 | 3.6° | 0.6° |
| C17 | C12 | C13 | C11 | 179.6° | 179.3° |
| C17 | C12 | C8 | C9 | 179.3° | 179.7° |
| C12 | C17 | C16 | H9 | 95.6° | 170.5° |
| C12 | C17 | C16 | H10 | 146.0° | 68.9° |
| C12 | C17 | H11 | H12 | 118.0° | 119.5° |
| CL7 | C2 | C3 | C4 | 179.5° | 180.0° |
| CL7 | C2 | C3 | H1 | 0.5° | 0.1° |
| C15 | C14 | C13 | N23 | 125.3° | 120.3° |
| C15 | C14 | C13 | H6 | 114.7° | 120.1° |
| C15 | C14 | N23 | H6 | 115.7° | 119.4° |
| C15 | C14 | C13 | C12 | 38.9° | 18.0° |
| C15 | C14 | C13 | C11 | 147.7° | 162.3° |
| C15 | C14 | N23 | C18 | 63.6° | 153.9° |
| C14 | C15 | H7 | H8 | 120.9° | 120.4° |
| C14 | C15 | C16 | H9 | 63.1° | 170.7° |
| C14 | C15 | C16 | H10 | 178.5° | 50.0° |
| C15 | C14 | N23 | H18 | 116.4° | 26.0° |
| C2 | C3 | C4 | C5 | 3.3° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 176.7° | 180.0° |
| C13 | C14 | N23 | H6 | 119.8° | 119.6° |
| C14 | C13 | C12 | C11 | 173.4° | 179.8° |
| C14 | C13 | C12 | C8 | 177.6° | 179.4° |
| C13 | C14 | N23 | C18 | 60.9° | 85.0° |
| C14 | C13 | C11 | N10 | 177.1° | 179.3° |
| C14 | C13 | C11 | H5 | 2.9° | 0.5° |
| C13 | C14 | C15 | H7 | 178.2° | 68.6° |
| C13 | C14 | C15 | H8 | 57.6° | 171.0° |
| C13 | C14 | N23 | H18 | 119.1° | 95.1° |
| N23 | C14 | C13 | C12 | 164.2° | 138.3° |
| N23 | C14 | C13 | C11 | 22.4° | 42.0° |
| C14 | N23 | C18 | H18 | 180.0° | 179.9° |
| C14 | N23 | C18 | C19 | 177.6° | 180.0° |
| C14 | N23 | C18 | O20 | 4.5° | 0.1° |
| N23 | C14 | C15 | H7 | 48.9° | 51.8° |
| N23 | C14 | C15 | H8 | 71.7° | 68.7° |
| C13 | C12 | C8 | C5 | 180.0° | 179.7° |
| C13 | C12 | C8 | C9 | 3.0° | 0.0° |
| C12 | C13 | C11 | N10 | 3.6° | 0.5° |
| C12 | C13 | C11 | H5 | 176.4° | 179.7° |
| C12 | C13 | C14 | H6 | 75.8° | 102.1° |
| C13 | C12 | C17 | H11 | 122.1° | 138.0° |
| C13 | C12 | C17 | H12 | 119.2° | 102.6° |
| C12 | C8 | C5 | C9 | 177.0° | 179.7° |
| C12 | C8 | C5 | C4 | 122.7° | 129.7° |
| C8 | C12 | C13 | C11 | 4.2° | 0.4° |
| C12 | C8 | C9 | N10 | 1.1° | 0.3° |
| C12 | C8 | C9 | H4 | 178.9° | 179.7° |
| C8 | C12 | C17 | H11 | 54.2° | 42.3° |
| C8 | C12 | C17 | H12 | 64.5° | 77.1° |
| C8 | C5 | C4 | C3 | 178.3° | 180.0° |
| C5 | C8 | C9 | N10 | 178.4° | 180.0° |
| C8 | C5 | C4 | H2 | 1.7° | 0.0° |
| C8 | C5 | C6 | H3 | 2.4° | 0.0° |
| C5 | C8 | C9 | H4 | 1.6° | 0.0° |
| C4 | C5 | C8 | C9 | 60.3° | 50.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 176.6° | 179.9° |
| C4 | C5 | C6 | H3 | 176.7° | 179.9° |
| C13 | C11 | N10 | H5 | 180.0° | 179.7° |
| C13 | C11 | N10 | C9 | 1.7° | 0.2° |
| C11 | C13 | C14 | H6 | 97.6° | 77.6° |
| N23 | C18 | C19 | O20 | 178.0° | 179.9° |
| N23 | C18 | C19 | C21 | 123.9° | 180.0° |
| C18 | N23 | C14 | H6 | 179.3° | 34.5° |
| N23 | C18 | C19 | H13 | 115.8° | 60.1° |
| N23 | C18 | C19 | H14 | 3.7° | 59.9° |
| C8 | C9 | N10 | C11 | 0.5° | 0.2° |
| C8 | C9 | N10 | H4 | 180.0° | 180.0° |
| C11 | N10 | C9 | H4 | 179.5° | 179.8° |
| C9 | N10 | C11 | H5 | 178.2° | 180.0° |
| C18 | C19 | C21 | H13 | 120.3° | 120.0° |
| C18 | C19 | C21 | H14 | 120.3° | 120.0° |
| C18 | C19 | H13 | H14 | 119.2° | 120.0° |
| C18 | C19 | C21 | H15 | 180.0° | 60.1° |
| C18 | C19 | C21 | H16 | 60.0° | 60.0° |
| C18 | C19 | C21 | H17 | 60.0° | 180.0° |
| C19 | C18 | N23 | H18 | 2.4° | 0.1° |
| O20 | C18 | C19 | C21 | 58.1° | 0.0° |
| O20 | C18 | C19 | H13 | 62.2° | 120.0° |
| O20 | C18 | C19 | H14 | 178.4° | 120.0° |
| O20 | C18 | N23 | H18 | 175.5° | 180.0° |
| C21 | C19 | H13 | H14 | 119.2° | 120.0° |
| C19 | C21 | H15 | H16 | 120.0° | 120.1° |
| C19 | C21 | H15 | H17 | 120.0° | 120.0° |
| C19 | C21 | H16 | H17 | 120.0° | 119.9° |
| H1 | C3 | C4 | H2 | 3.4° | 0.1° |
| H6 | C14 | C15 | H7 | 67.0° | 171.2° |
| H6 | C14 | C15 | H8 | 172.4° | 50.8° |
| H6 | C14 | N23 | H18 | 0.7° | 145.4° |
| H7 | C15 | C16 | H9 | 56.6° | 69.6° |
| H7 | C15 | C16 | H10 | 61.8° | 169.7° |
| H8 | C15 | C16 | H9 | 177.3° | 50.8° |
| H8 | C15 | C16 | H10 | 58.9° | 69.8° |
| H9 | C16 | C17 | H11 | 143.7° | 69.2° |
| H9 | C16 | C17 | H12 | 25.0° | 50.1° |
| H10 | C16 | C17 | H11 | 25.3° | 51.4° |
| H10 | C16 | C17 | H12 | 93.4° | 170.7° |
| H13 | C19 | C21 | H15 | 59.7° | 180.0° |
| H13 | C19 | C21 | H16 | 179.7° | 59.9° |
| H13 | C19 | C21 | H17 | 60.2° | 60.0° |
| H14 | C19 | C21 | H15 | 59.7° | 60.0° |
| H14 | C19 | C21 | H16 | 60.3° | 179.9° |
| H14 | C19 | C21 | H17 | 179.7° | 60.0° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
