OQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| F1 | C15 | sing | 1.40Å | 1.35Å | |
| F | C15 | sing | 1.40Å | 1.34Å | |
| N | C1 | sing | 1.38Å | 1.33Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | F2 | sing | 1.40Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.32Å | Aromatic |
| N5 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| N1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C18 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C18 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.39Å | |
| C4 | C5 | sing | 1.47Å | 1.47Å | |
| N4 | C6 | sing | 1.36Å | 1.37Å | |
| C5 | O | doub | 1.22Å | 1.24Å | |
| C5 | N2 | sing | 1.34Å | 1.39Å | |
| C6 | N2 | doub | 1.32Å | 1.33Å | |
| C6 | N3 | sing | 1.37Å | 1.33Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 123.3° | 120.0° |
| C | N | H1 | 105.9° | 120.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.4° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| F1 | C15 | F | 106.6° | 109.5° |
| F1 | C15 | C14 | 112.7° | 109.5° |
| F1 | C15 | F2 | 105.7° | 109.4° |
| F | C15 | C14 | 112.2° | 109.5° |
| F | C15 | F2 | 106.1° | 109.5° |
| N | C1 | N5 | 123.5° | 125.0° |
| N | C1 | N1 | 123.6° | 125.0° |
| C1 | N | H1 | 105.9° | 120.0° |
| C14 | C15 | F2 | 113.0° | 109.5° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | C16 | 121.0° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.0° |
| C13 | C14 | C16 | 118.2° | 120.0° |
| C14 | C13 | H8 | 119.6° | 120.0° |
| C13 | C12 | C11 | 121.0° | 120.0° |
| C13 | C12 | H7 | 119.5° | 120.0° |
| C12 | C13 | H8 | 119.6° | 120.0° |
| C14 | C16 | C17 | 120.8° | 120.0° |
| C14 | C16 | H9 | 119.6° | 120.0° |
| C12 | C11 | C17 | 118.1° | 119.9° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C11 | C12 | H7 | 119.5° | 120.0° |
| N5 | C1 | N1 | 113.0° | 110.0° |
| C1 | N5 | C18 | 107.7° | 109.8° |
| C1 | N1 | C2 | 104.7° | 107.2° |
| C1 | N1 | H14 | 127.6° | 126.4° |
| N5 | C18 | C2 | 104.6° | 107.0° |
| N5 | C18 | C8 | 133.9° | 133.0° |
| C16 | C17 | C11 | 121.0° | 120.0° |
| C17 | C16 | H9 | 119.6° | 120.0° |
| C16 | C17 | H10 | 119.5° | 120.0° |
| C17 | C11 | C10 | 121.1° | 120.0° |
| C11 | C17 | H10 | 119.5° | 120.0° |
| C11 | C10 | C9 | 112.7° | 109.5° |
| C11 | C10 | H5 | 108.7° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.5° |
| N1 | C2 | C18 | 110.0° | 106.1° |
| N1 | C2 | C3 | 129.5° | 133.5° |
| C2 | N1 | H14 | 127.6° | 126.4° |
| C10 | C9 | C8 | 113.3° | 109.4° |
| C9 | C10 | H5 | 108.7° | 109.5° |
| C9 | C10 | H6 | 108.6° | 109.5° |
| C10 | C9 | H12 | 108.5° | 109.4° |
| C10 | C9 | H13 | 108.5° | 109.4° |
| C2 | C18 | C8 | 121.5° | 120.0° |
| C18 | C2 | C3 | 120.5° | 120.4° |
| C18 | C8 | C9 | 119.4° | 120.2° |
| C18 | C8 | C7 | 117.7° | 119.7° |
| C2 | C3 | C4 | 119.0° | 119.4° |
| C2 | C3 | H11 | 120.5° | 120.3° |
| C9 | C8 | C7 | 122.8° | 120.2° |
| C8 | C9 | H12 | 108.5° | 109.5° |
| C8 | C9 | H13 | 108.5° | 109.5° |
| C8 | C7 | C4 | 121.3° | 120.1° |
| C8 | C7 | N4 | 120.6° | 121.6° |
| C3 | C4 | C7 | 120.0° | 120.4° |
| C3 | C4 | C5 | 120.2° | 121.5° |
| C4 | C3 | H11 | 120.5° | 120.3° |
| C4 | C7 | N4 | 118.0° | 118.3° |
| C7 | C4 | C5 | 119.7° | 118.1° |
| C7 | N4 | C6 | 121.0° | 120.3° |
| C7 | N4 | H17 | 119.5° | 119.8° |
| C4 | C5 | O | 122.2° | 120.8° |
| C4 | C5 | N2 | 117.7° | 118.5° |
| N4 | C6 | N2 | 123.0° | 123.0° |
| N4 | C6 | N3 | 117.2° | 118.5° |
| C6 | N4 | H17 | 119.5° | 119.9° |
| O | C5 | N2 | 120.1° | 120.8° |
| C5 | N2 | C6 | 120.6° | 121.8° |
| N2 | C6 | N3 | 119.8° | 118.5° |
| C6 | N3 | H15 | 120.0° | 120.0° |
| C6 | N3 | H16 | 120.0° | 119.9° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H15 | N3 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H1 | 121.9° | 179.8° |
| C | N | C1 | N5 | 0.6° | 179.7° |
| C | N | C1 | N1 | 179.3° | 0.5° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| F1 | C15 | F | C14 | 123.8° | 120.1° |
| F1 | C15 | F | F2 | 112.4° | 119.9° |
| F1 | C15 | C14 | F2 | 119.8° | 119.9° |
| F1 | C15 | C14 | C13 | 18.6° | 29.9° |
| F1 | C15 | C14 | C16 | 163.1° | 150.0° |
| F | C15 | C14 | F2 | 119.9° | 120.0° |
| F | C15 | C14 | C13 | 101.7° | 150.0° |
| F | C15 | C14 | C16 | 76.5° | 30.0° |
| N | C1 | N5 | N1 | 178.8° | 179.8° |
| N | C1 | N5 | C18 | 178.6° | 180.0° |
| N | C1 | N1 | C2 | 179.0° | 180.0° |
| C1 | N | C | H2 | 180.0° | 60.0° |
| C1 | N | C | H3 | 60.0° | 179.9° |
| C1 | N | C | H4 | 60.0° | 60.0° |
| N | C1 | N1 | H14 | 1.0° | 0.0° |
| C15 | C14 | C13 | C16 | 178.3° | 180.0° |
| C15 | C14 | C13 | C12 | 178.2° | 180.0° |
| C15 | C14 | C16 | C17 | 178.1° | 179.9° |
| C15 | C14 | C13 | H8 | 1.9° | 0.0° |
| C15 | C14 | C16 | H9 | 1.9° | 0.1° |
| F2 | C15 | C14 | C13 | 138.4° | 90.0° |
| F2 | C15 | C14 | C16 | 43.4° | 90.0° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C16 | C17 | 0.2° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | C16 | H9 | 179.8° | 179.9° |
| C12 | C13 | C14 | C16 | 0.1° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C17 | 0.1° | 0.0° |
| C13 | C12 | C11 | C10 | 179.1° | 179.7° |
| C14 | C16 | C17 | H9 | 180.0° | 180.0° |
| C14 | C16 | C17 | C11 | 0.2° | 0.1° |
| C16 | C14 | C13 | H8 | 179.8° | 180.0° |
| C14 | C16 | C17 | H10 | 179.9° | 179.7° |
| C12 | C11 | C17 | C16 | 0.0° | 0.0° |
| C12 | C11 | C17 | C10 | 179.2° | 179.7° |
| C12 | C11 | C10 | C9 | 130.4° | 89.7° |
| C12 | C11 | C10 | H5 | 109.1° | 30.3° |
| C12 | C11 | C10 | H6 | 9.9° | 150.3° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C12 | C11 | C17 | H10 | 180.0° | 179.7° |
| N5 | C1 | N1 | C2 | 0.2° | 0.3° |
| C1 | N5 | C18 | C2 | 0.5° | 0.1° |
| C1 | N5 | C18 | C8 | 178.8° | 179.9° |
| N5 | C1 | N | H1 | 121.3° | 0.0° |
| N5 | C1 | N1 | H14 | 179.8° | 179.8° |
| N1 | C1 | N5 | C18 | 0.2° | 0.2° |
| C1 | N1 | C2 | H14 | 180.0° | 179.9° |
| C1 | N1 | C2 | C18 | 0.5° | 0.2° |
| C1 | N1 | C2 | C3 | 177.4° | 179.8° |
| N1 | C1 | N | H1 | 57.4° | 179.7° |
| N5 | C18 | C2 | N1 | 0.6° | 0.1° |
| N5 | C18 | C2 | C8 | 178.6° | 180.0° |
| N5 | C18 | C2 | C3 | 177.5° | 180.0° |
| N5 | C18 | C8 | C9 | 0.9° | 0.1° |
| N5 | C18 | C8 | C7 | 177.0° | 179.9° |
| C16 | C17 | C11 | H10 | 180.0° | 179.7° |
| C16 | C17 | C11 | C10 | 179.2° | 179.7° |
| C17 | C11 | C10 | C9 | 48.8° | 90.0° |
| C17 | C11 | C10 | H5 | 71.7° | 150.0° |
| C17 | C11 | C10 | H6 | 169.3° | 30.0° |
| C17 | C11 | C12 | H7 | 179.9° | 180.0° |
| C11 | C17 | C16 | H9 | 179.9° | 179.9° |
| C11 | C10 | C9 | H5 | 120.5° | 120.0° |
| C11 | C10 | C9 | H6 | 120.5° | 120.0° |
| C11 | C10 | C9 | C8 | 169.5° | 180.0° |
| C11 | C10 | H5 | H6 | 118.5° | 120.0° |
| C10 | C11 | C12 | H7 | 0.9° | 0.3° |
| C10 | C11 | C17 | H10 | 0.9° | 0.0° |
| C11 | C10 | C9 | H12 | 49.0° | 60.0° |
| C11 | C10 | C9 | H13 | 69.9° | 60.0° |
| N1 | C2 | C18 | C3 | 178.1° | 180.0° |
| N1 | C2 | C18 | C8 | 179.2° | 180.0° |
| N1 | C2 | C3 | C4 | 177.3° | 180.0° |
| N1 | C2 | C3 | H11 | 2.7° | 0.0° |
| C10 | C9 | C8 | C18 | 81.7° | 90.1° |
| C10 | C9 | C8 | H12 | 120.6° | 120.0° |
| C10 | C9 | C8 | H13 | 120.6° | 119.9° |
| C10 | C9 | C8 | C7 | 100.4° | 90.0° |
| C9 | C10 | H5 | H6 | 118.5° | 120.0° |
| C10 | C9 | H12 | H13 | 118.2° | 119.9° |
| C2 | C18 | C8 | C9 | 179.0° | 180.0° |
| C2 | C18 | C8 | C7 | 1.1° | 0.0° |
| C18 | C2 | C3 | C4 | 0.4° | 0.0° |
| C18 | C2 | C3 | H11 | 179.6° | 180.0° |
| C18 | C2 | N1 | H14 | 179.5° | 179.9° |
| C8 | C18 | C2 | C3 | 1.1° | 0.0° |
| C18 | C8 | C9 | C7 | 177.8° | 180.0° |
| C18 | C8 | C7 | C4 | 0.3° | 0.0° |
| C18 | C8 | C7 | N4 | 177.6° | 180.0° |
| C18 | C8 | C9 | H12 | 38.8° | 29.9° |
| C18 | C8 | C9 | H13 | 157.7° | 150.0° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 1.9° | 0.0° |
| C2 | C3 | C4 | C5 | 175.5° | 180.0° |
| C3 | C2 | N1 | H14 | 2.6° | 0.1° |
| C9 | C8 | C7 | C4 | 177.5° | 180.0° |
| C9 | C8 | C7 | N4 | 0.3° | 0.0° |
| C8 | C9 | C10 | H5 | 70.0° | 60.0° |
| C8 | C9 | C10 | H6 | 49.0° | 60.0° |
| C8 | C9 | H12 | H13 | 118.2° | 120.1° |
| C8 | C7 | C4 | C3 | 1.8° | 0.0° |
| C8 | C7 | C4 | N4 | 177.3° | 180.0° |
| C8 | C7 | C4 | C5 | 175.5° | 179.9° |
| C8 | C7 | N4 | C6 | 176.0° | 180.0° |
| C7 | C8 | C9 | H12 | 139.0° | 150.0° |
| C7 | C8 | C9 | H13 | 20.1° | 30.0° |
| C8 | C7 | N4 | H17 | 3.9° | 0.1° |
| C3 | C4 | C7 | C5 | 177.3° | 180.0° |
| C3 | C4 | C7 | N4 | 179.1° | 180.0° |
| C3 | C4 | C5 | O | 0.8° | 0.1° |
| C3 | C4 | C5 | N2 | 178.2° | 180.0° |
| C4 | C7 | N4 | C6 | 1.3° | 0.0° |
| C7 | C4 | C5 | O | 178.1° | 180.0° |
| C7 | C4 | C5 | N2 | 0.9° | 0.0° |
| C7 | C4 | C3 | H11 | 178.2° | 180.0° |
| C4 | C7 | N4 | H17 | 178.7° | 180.0° |
| N4 | C7 | C4 | C5 | 1.8° | 0.0° |
| C7 | N4 | C6 | H17 | 180.0° | 179.9° |
| C7 | N4 | C6 | N2 | 0.3° | 0.1° |
| C7 | N4 | C6 | N3 | 178.6° | 180.0° |
| C4 | C5 | O | N2 | 178.9° | 179.9° |
| C4 | C5 | N2 | C6 | 0.7° | 0.0° |
| C5 | C4 | C3 | H11 | 4.5° | 0.0° |
| N4 | C6 | N2 | C5 | 1.3° | 0.0° |
| N4 | C6 | N2 | N3 | 178.9° | 179.9° |
| N4 | C6 | N3 | H15 | 178.9° | 179.9° |
| N4 | C6 | N3 | H16 | 1.1° | 0.0° |
| O | C5 | N2 | C6 | 179.7° | 179.9° |
| C5 | N2 | C6 | N3 | 177.5° | 180.0° |
| N2 | C6 | N3 | H15 | 0.0° | 0.0° |
| N2 | C6 | N3 | H16 | 180.0° | 180.0° |
| N2 | C6 | N4 | H17 | 179.7° | 180.0° |
| C6 | N3 | H15 | H16 | 180.0° | 180.0° |
| N3 | C6 | N4 | H17 | 1.4° | 0.1° |
| H1 | N | C | H2 | 58.1° | 119.7° |
| H1 | N | C | H3 | 61.9° | 0.3° |
| H1 | N | C | H4 | 178.1° | 120.2° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | C9 | H12 | 169.5° | 180.0° |
| H5 | C10 | C9 | H13 | 50.6° | 60.0° |
| H6 | C10 | C9 | H12 | 71.5° | 60.0° |
| H6 | C10 | C9 | H13 | 169.6° | 180.0° |
| H7 | C12 | C13 | H8 | 0.0° | 0.0° |
| H9 | C16 | C17 | H10 | 0.1° | 0.3° |
