BQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | O5 | sing | 1.35Å | 1.37Å | |
| C18 | C3 | sing | 1.47Å | 1.47Å | |
| O5 | C7 | sing | 1.34Å | 1.38Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C7 | C2 | sing | 1.42Å | 1.46Å | |
| C3 | C2 | doub | 1.35Å | 1.36Å | |
| C3 | C4 | sing | 1.50Å | 1.53Å | |
| C2 | C6 | sing | 1.51Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C9 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | O2 | doub | 1.22Å | 1.25Å | |
| C9 | C13 | sing | 1.48Å | 1.47Å | |
| C15 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| O4 | C16 | doub | 1.21Å | 1.25Å | |
| C1 | C16 | sing | 1.48Å | 1.48Å | |
| C1 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | O3 | sing | 1.35Å | 1.24Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 121.2° | 120.7° |
| C21 | C20 | C19 | 121.6° | 120.4° |
| C21 | C20 | H1 | 119.2° | 119.8° |
| C20 | C21 | H2 | 119.4° | 119.7° |
| C21 | C22 | C17 | 117.7° | 119.9° |
| C22 | C21 | H2 | 119.4° | 119.6° |
| C21 | C22 | H3 | 121.2° | 120.0° |
| C20 | C19 | C18 | 116.9° | 119.6° |
| C19 | C20 | H1 | 119.2° | 119.8° |
| C20 | C19 | H15 | 121.5° | 120.2° |
| C22 | C17 | C18 | 121.9° | 119.5° |
| C22 | C17 | O5 | 117.0° | 120.8° |
| C17 | C22 | H3 | 121.2° | 120.1° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| C19 | C18 | C3 | 121.5° | 120.7° |
| C18 | C19 | H15 | 121.5° | 120.2° |
| C18 | C17 | O5 | 121.1° | 119.7° |
| C17 | C18 | C3 | 117.8° | 119.3° |
| C17 | O5 | C7 | 122.8° | 121.3° |
| C18 | C3 | C2 | 119.1° | 118.1° |
| C18 | C3 | C4 | 117.5° | 118.4° |
| O5 | C7 | O1 | 121.8° | 118.9° |
| O5 | C7 | C2 | 117.1° | 122.1° |
| O1 | C7 | C2 | 121.1° | 119.0° |
| C7 | C2 | C3 | 122.1° | 119.5° |
| C7 | C2 | C6 | 114.2° | 118.0° |
| C2 | C3 | C4 | 123.4° | 123.5° |
| C3 | C2 | C6 | 123.7° | 122.5° |
| C3 | C4 | C5 | 110.8° | 110.9° |
| C3 | C4 | H7 | 109.1° | 109.2° |
| C3 | C4 | H8 | 109.1° | 109.3° |
| C2 | C6 | N1 | 107.7° | 109.7° |
| C2 | C6 | H9 | 109.9° | 109.4° |
| C2 | C6 | H10 | 109.9° | 109.4° |
| C4 | C5 | N1 | 108.8° | 107.7° |
| C5 | C4 | H7 | 109.2° | 109.2° |
| C5 | C4 | H8 | 109.1° | 109.1° |
| C4 | C5 | H11 | 109.6° | 109.8° |
| C4 | C5 | H12 | 109.6° | 109.8° |
| C6 | N1 | C5 | 115.7° | 117.2° |
| C6 | N1 | C9 | 116.6° | 121.4° |
| N1 | C6 | H9 | 109.9° | 109.5° |
| N1 | C6 | H10 | 109.9° | 109.4° |
| C5 | N1 | C9 | 127.6° | 121.4° |
| N1 | C5 | H11 | 109.6° | 109.7° |
| N1 | C5 | H12 | 109.7° | 109.8° |
| N1 | C9 | O2 | 121.8° | 120.0° |
| N1 | C9 | C13 | 117.0° | 120.0° |
| C15 | C14 | C13 | 121.6° | 120.0° |
| C14 | C15 | C1 | 117.5° | 120.0° |
| C14 | C15 | H4 | 121.2° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C14 | C13 | C9 | 118.6° | 120.0° |
| C14 | C13 | C12 | 120.6° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| O2 | C9 | C13 | 121.0° | 120.0° |
| C9 | C13 | C12 | 120.8° | 120.0° |
| C15 | C1 | C16 | 121.3° | 120.0° |
| C15 | C1 | C11 | 120.5° | 120.0° |
| C1 | C15 | H4 | 121.3° | 120.0° |
| C13 | C12 | C11 | 118.4° | 120.0° |
| C13 | C12 | H5 | 120.8° | 120.0° |
| O4 | C16 | C1 | 119.2° | 120.0° |
| O4 | C16 | O3 | 123.6° | 120.0° |
| C16 | C1 | C11 | 118.1° | 120.0° |
| C1 | C16 | O3 | 117.0° | 120.0° |
| C1 | C11 | C12 | 121.3° | 120.0° |
| C1 | C11 | H6 | 119.4° | 120.0° |
| C11 | C12 | H5 | 120.8° | 120.0° |
| C12 | C11 | H6 | 119.4° | 120.0° |
| C16 | O3 | H13 | 109.5° | 117.0° |
| H7 | C4 | H8 | 109.5° | 109.2° |
| H9 | C6 | H10 | 109.5° | 109.3° |
| H11 | C5 | H12 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H2 | 180.0° | 179.7° |
| C21 | C20 | C19 | H1 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 1.9° | 0.3° |
| C21 | C20 | C19 | C18 | 1.4° | 0.0° |
| C20 | C21 | C22 | H3 | 178.1° | 180.0° |
| C21 | C20 | C19 | H15 | 178.6° | 179.9° |
| C22 | C21 | C20 | C19 | 2.0° | 0.3° |
| C21 | C22 | C17 | H3 | 180.0° | 179.7° |
| C21 | C22 | C17 | C18 | 1.3° | 0.1° |
| C21 | C22 | C17 | O5 | 179.9° | 179.9° |
| C22 | C21 | C20 | H1 | 178.0° | 179.8° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.3° |
| C20 | C19 | C18 | C3 | 180.0° | 179.9° |
| C19 | C20 | C21 | H2 | 178.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.8° | 0.3° |
| C22 | C17 | C18 | O5 | 178.5° | 180.0° |
| C22 | C17 | C18 | C3 | 180.0° | 180.0° |
| C22 | C17 | O5 | C7 | 179.6° | 179.7° |
| C17 | C22 | C21 | H2 | 178.2° | 179.9° |
| C19 | C18 | C17 | C3 | 179.1° | 179.7° |
| C19 | C18 | C17 | O5 | 179.3° | 179.6° |
| C19 | C18 | C3 | C2 | 179.8° | 179.7° |
| C19 | C18 | C3 | C4 | 2.1° | 0.9° |
| C18 | C19 | C20 | H1 | 178.6° | 180.0° |
| C18 | C17 | O5 | C7 | 1.1° | 0.3° |
| C17 | C18 | C3 | C2 | 1.1° | 0.6° |
| C17 | C18 | C3 | C4 | 178.8° | 178.7° |
| C18 | C17 | C22 | H3 | 178.7° | 179.7° |
| C17 | C18 | C19 | H15 | 179.1° | 179.7° |
| O5 | C17 | C18 | C3 | 1.5° | 0.0° |
| C17 | O5 | C7 | O1 | 179.3° | 180.0° |
| C17 | O5 | C7 | C2 | 0.1° | 0.0° |
| O5 | C17 | C22 | H3 | 0.1° | 0.4° |
| C18 | C3 | C2 | C7 | 0.2° | 1.0° |
| C18 | C3 | C2 | C4 | 177.6° | 179.3° |
| C18 | C3 | C2 | C6 | 178.9° | 178.9° |
| C18 | C3 | C4 | C5 | 168.3° | 160.5° |
| C18 | C3 | C4 | H7 | 71.5° | 79.1° |
| C18 | C3 | C4 | H8 | 48.1° | 40.2° |
| C3 | C18 | C19 | H15 | 0.0° | 0.1° |
| O5 | C7 | O1 | C2 | 179.4° | 180.0° |
| O5 | C7 | C2 | C3 | 0.3° | 0.7° |
| O5 | C7 | C2 | C6 | 178.5° | 179.2° |
| O1 | C7 | C2 | C3 | 179.7° | 179.3° |
| O1 | C7 | C2 | C6 | 0.9° | 0.9° |
| C7 | C2 | C3 | C6 | 178.7° | 179.8° |
| C7 | C2 | C3 | C4 | 177.7° | 178.4° |
| C7 | C2 | C6 | N1 | 163.2° | 168.4° |
| C7 | C2 | C6 | H9 | 77.0° | 71.5° |
| C7 | C2 | C6 | H10 | 43.5° | 48.3° |
| C2 | C3 | C4 | C5 | 9.3° | 20.1° |
| C3 | C2 | C6 | N1 | 15.6° | 11.8° |
| C2 | C3 | C4 | H7 | 110.9° | 100.2° |
| C2 | C3 | C4 | H8 | 129.5° | 140.5° |
| C3 | C2 | C6 | H9 | 104.2° | 108.4° |
| C3 | C2 | C6 | H10 | 135.3° | 131.9° |
| C4 | C3 | C2 | C6 | 3.6° | 1.8° |
| C3 | C4 | C5 | H7 | 120.2° | 120.4° |
| C3 | C4 | C5 | H8 | 120.2° | 120.4° |
| C3 | C4 | C5 | N1 | 40.2° | 46.9° |
| C3 | C4 | H7 | H8 | 119.4° | 119.4° |
| C3 | C4 | C5 | H11 | 160.1° | 166.4° |
| C3 | C4 | C5 | H12 | 79.7° | 72.7° |
| C2 | C6 | N1 | H9 | 119.7° | 120.1° |
| C2 | C6 | N1 | H10 | 119.7° | 120.0° |
| C2 | C6 | N1 | C5 | 51.2° | 44.1° |
| C2 | C6 | N1 | C9 | 131.3° | 135.9° |
| C2 | C6 | H9 | H10 | 120.8° | 119.8° |
| C4 | C5 | N1 | C6 | 65.7° | 63.3° |
| C4 | C5 | N1 | H11 | 119.9° | 119.5° |
| C4 | C5 | N1 | H12 | 119.9° | 119.6° |
| C4 | C5 | N1 | C9 | 117.0° | 116.8° |
| C5 | C4 | H7 | H8 | 119.4° | 119.2° |
| C4 | C5 | H11 | H12 | 120.3° | 120.9° |
| C6 | N1 | C5 | C9 | 177.3° | 179.9° |
| C6 | N1 | C9 | O2 | 2.6° | 176.3° |
| C6 | N1 | C9 | C13 | 178.9° | 3.7° |
| N1 | C6 | H9 | H10 | 120.8° | 119.9° |
| C6 | N1 | C5 | H11 | 174.4° | 177.1° |
| C6 | N1 | C5 | H12 | 54.2° | 56.3° |
| C5 | N1 | C9 | O2 | 174.7° | 3.6° |
| C5 | N1 | C9 | C13 | 1.6° | 176.4° |
| N1 | C5 | C4 | H7 | 80.0° | 73.5° |
| N1 | C5 | C4 | H8 | 160.4° | 167.3° |
| C5 | N1 | C6 | H9 | 68.5° | 76.0° |
| C5 | N1 | C6 | H10 | 170.9° | 164.2° |
| N1 | C5 | H11 | H12 | 120.3° | 120.8° |
| N1 | C9 | C13 | C14 | 46.2° | 135.4° |
| N1 | C9 | O2 | C13 | 176.2° | 180.0° |
| N1 | C9 | C13 | C12 | 132.4° | 44.8° |
| C9 | N1 | C6 | H9 | 109.0° | 103.9° |
| C9 | N1 | C6 | H10 | 11.5° | 15.9° |
| C9 | N1 | C5 | H11 | 2.9° | 2.8° |
| C9 | N1 | C5 | H12 | 123.1° | 123.6° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C9 | 177.9° | 179.7° |
| C14 | C15 | C1 | H4 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C15 | C1 | C16 | 179.3° | 179.8° |
| C14 | C15 | C1 | C11 | 3.5° | 0.2° |
| C14 | C13 | C9 | O2 | 137.4° | 44.6° |
| C14 | C13 | C9 | C12 | 178.6° | 179.8° |
| C13 | C14 | C15 | C1 | 2.1° | 0.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.2° |
| C13 | C14 | C15 | H4 | 177.9° | 179.7° |
| C14 | C13 | C12 | H5 | 179.4° | 179.8° |
| O2 | C9 | C13 | C12 | 44.0° | 135.2° |
| C9 | C13 | C12 | C11 | 178.0° | 180.0° |
| C9 | C13 | C12 | H5 | 2.0° | 0.0° |
| C9 | C13 | C14 | H14 | 2.1° | 0.2° |
| C15 | C1 | C16 | O4 | 19.5° | 0.3° |
| C15 | C1 | C16 | C11 | 175.9° | 180.0° |
| C15 | C1 | C11 | C12 | 3.6° | 0.5° |
| C15 | C1 | C16 | O3 | 165.3° | 180.0° |
| C15 | C1 | C11 | H6 | 176.4° | 180.0° |
| C1 | C15 | C14 | H14 | 177.9° | 180.0° |
| C13 | C12 | C11 | C1 | 2.0° | 0.5° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | H6 | 178.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| O4 | C16 | C1 | O3 | 175.2° | 179.7° |
| O4 | C16 | C1 | C11 | 156.4° | 179.7° |
| O4 | C16 | O3 | H13 | 0.0° | 0.3° |
| C16 | C1 | C11 | C12 | 179.5° | 179.5° |
| C16 | C1 | C15 | H4 | 0.7° | 0.0° |
| C16 | C1 | C11 | H6 | 0.5° | 0.0° |
| C1 | C16 | O3 | H13 | 175.0° | 180.0° |
| C1 | C11 | C12 | H6 | 180.0° | 179.5° |
| C11 | C1 | C16 | O3 | 18.8° | 0.0° |
| C11 | C1 | C15 | H4 | 176.5° | 180.0° |
| C1 | C11 | C12 | H5 | 178.0° | 179.5° |
| H1 | C20 | C21 | H2 | 2.0° | 0.1° |
| H1 | C20 | C19 | H15 | 1.4° | 0.0° |
| H2 | C21 | C22 | H3 | 1.8° | 0.3° |
| H4 | C15 | C14 | H14 | 2.1° | 0.3° |
| H5 | C12 | C11 | H6 | 2.0° | 0.0° |
| H7 | C4 | C5 | H11 | 39.9° | 46.0° |
| H7 | C4 | C5 | H12 | 160.1° | 166.9° |
| H8 | C4 | C5 | H11 | 79.7° | 73.2° |
| H8 | C4 | C5 | H12 | 40.5° | 47.7° |
