QQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.51Å | 1.55Å | |
| C18 | S17 | sing | 1.81Å | 1.81Å | |
| S17 | C16 | sing | 1.76Å | 1.81Å | |
| C31 | O08 | doub | 1.21Å | 1.19Å | |
| C31 | N12 | sing | 1.35Å | 1.47Å | |
| N12 | C28 | sing | 1.40Å | 1.47Å | |
| C16 | N04 | doub | 1.31Å | 1.34Å | Aromatic |
| C16 | N02 | sing | 1.36Å | 1.34Å | Aromatic |
| N04 | C14 | sing | 1.35Å | 1.32Å | Aromatic |
| N02 | C15 | sing | 1.38Å | 1.31Å | Aromatic |
| C28 | C24 | doub | 1.39Å | 1.54Å | Aromatic |
| C28 | C30 | sing | 1.39Å | 1.55Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.55Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.53Å | |
| C30 | C27 | doub | 1.39Å | 1.53Å | Aromatic |
| C15 | C21 | sing | 1.47Å | 1.53Å | |
| C11 | C13 | doub | 1.39Å | 1.52Å | Aromatic |
| C11 | C09 | sing | 1.38Å | 1.52Å | Aromatic |
| C13 | C01 | sing | 1.39Å | 1.51Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.54Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.49Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.48Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.54Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.52Å | Aromatic |
| C27 | N10 | sing | 1.40Å | 1.47Å | |
| C09 | C06 | doub | 1.39Å | 1.51Å | Aromatic |
| C26 | O05 | sing | 1.36Å | 1.40Å | |
| C22 | C23 | doub | 1.38Å | 1.54Å | Aromatic |
| C19 | N10 | sing | 1.39Å | 1.46Å | |
| C19 | N07 | doub | 1.33Å | 1.47Å | Aromatic |
| C01 | C03 | doub | 1.38Å | 1.53Å | Aromatic |
| C06 | C03 | sing | 1.39Å | 1.52Å | Aromatic |
| C06 | F34 | sing | 1.35Å | 1.35Å | |
| C23 | N07 | sing | 1.32Å | 1.49Å | Aromatic |
| O05 | C29 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C33 | H21 | sing | 1.09Å | 1.10Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| N10 | H24 | sing | 0.97Å | 1.00Å | |
| N12 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | C32 | C31 | 109.4° | 109.5° |
| C33 | C32 | H17 | 109.5° | 109.5° |
| C33 | C32 | H18 | 109.5° | 109.5° |
| C32 | C33 | H19 | 109.5° | 109.5° |
| C32 | C33 | H20 | 109.5° | 109.5° |
| C32 | C33 | H21 | 109.5° | 109.4° |
| C32 | C31 | O08 | 120.0° | 120.0° |
| C32 | C31 | N12 | 119.0° | 120.0° |
| C31 | C32 | H17 | 109.4° | 109.5° |
| C31 | C32 | H18 | 109.5° | 109.5° |
| C18 | S17 | C16 | 106.9° | 100.0° |
| S17 | C18 | H5 | 109.5° | 109.5° |
| S17 | C18 | H6 | 109.5° | 109.4° |
| S17 | C18 | H7 | 109.4° | 109.5° |
| S17 | C16 | N04 | 125.8° | 125.4° |
| S17 | C16 | N02 | 124.9° | 125.4° |
| O08 | C31 | N12 | 121.0° | 120.0° |
| C31 | N12 | C28 | 124.3° | 120.0° |
| C31 | N12 | H25 | 117.8° | 120.0° |
| N12 | C28 | C24 | 118.0° | 120.0° |
| N12 | C28 | C30 | 122.6° | 120.0° |
| C28 | N12 | H25 | 117.9° | 120.0° |
| N04 | C16 | N02 | 109.3° | 109.2° |
| C16 | N04 | C14 | 107.6° | 109.6° |
| C16 | N02 | C15 | 106.2° | 107.2° |
| C16 | N02 | H22 | 126.9° | 126.4° |
| N04 | C14 | C15 | 107.2° | 107.7° |
| N04 | C14 | C13 | 124.2° | 126.2° |
| N02 | C15 | C14 | 109.5° | 106.3° |
| N02 | C15 | C21 | 121.5° | 126.8° |
| C15 | N02 | H22 | 126.9° | 126.4° |
| C24 | C28 | C30 | 119.4° | 120.0° |
| C28 | C24 | C25 | 120.4° | 120.1° |
| C28 | C24 | H11 | 119.8° | 120.0° |
| C28 | C30 | C27 | 119.7° | 119.9° |
| C28 | C30 | H16 | 120.2° | 120.0° |
| C24 | C25 | C26 | 119.0° | 120.1° |
| C25 | C24 | H11 | 119.8° | 119.9° |
| C24 | C25 | H12 | 120.5° | 119.9° |
| C15 | C14 | C13 | 128.5° | 126.1° |
| C14 | C15 | C21 | 128.9° | 126.9° |
| C14 | C13 | C11 | 118.0° | 120.1° |
| C14 | C13 | C01 | 120.0° | 120.1° |
| C30 | C27 | C26 | 120.8° | 119.9° |
| C30 | C27 | N10 | 123.6° | 120.1° |
| C27 | C30 | H16 | 120.1° | 120.0° |
| C15 | C21 | C20 | 117.2° | 120.9° |
| C15 | C21 | C22 | 120.9° | 120.9° |
| C13 | C11 | C09 | 118.5° | 119.9° |
| C11 | C13 | C01 | 122.0° | 119.8° |
| C13 | C11 | H3 | 120.8° | 120.1° |
| C11 | C09 | C06 | 119.8° | 120.1° |
| C09 | C11 | H3 | 120.7° | 120.0° |
| C11 | C09 | H4 | 120.1° | 120.0° |
| C13 | C01 | C03 | 119.4° | 119.9° |
| C13 | C01 | H1 | 120.3° | 120.0° |
| C25 | C26 | C27 | 120.7° | 120.0° |
| C25 | C26 | O05 | 121.3° | 120.0° |
| C26 | C25 | H12 | 120.5° | 120.0° |
| C20 | C21 | C22 | 121.8° | 118.2° |
| C21 | C20 | C19 | 118.8° | 118.9° |
| C21 | C20 | H8 | 120.6° | 120.6° |
| C21 | C22 | C23 | 118.9° | 119.2° |
| C21 | C22 | H9 | 120.5° | 120.4° |
| C20 | C19 | N10 | 122.2° | 119.6° |
| C20 | C19 | N07 | 120.0° | 120.8° |
| C19 | C20 | H8 | 120.6° | 120.6° |
| C26 | C27 | N10 | 115.6° | 120.1° |
| C27 | C26 | O05 | 118.0° | 120.0° |
| C27 | N10 | C19 | 124.7° | 120.0° |
| C27 | N10 | H24 | 117.7° | 120.0° |
| C09 | C06 | C03 | 121.8° | 120.2° |
| C09 | C06 | F34 | 118.4° | 119.9° |
| C06 | C09 | H4 | 120.1° | 119.9° |
| C26 | O05 | C29 | 114.3° | 117.0° |
| C22 | C23 | N07 | 119.5° | 121.0° |
| C23 | C22 | H9 | 120.6° | 120.4° |
| C22 | C23 | H10 | 120.2° | 119.5° |
| N10 | C19 | N07 | 117.8° | 119.6° |
| C19 | N10 | H24 | 117.7° | 120.1° |
| C19 | N07 | C23 | 120.9° | 122.0° |
| C01 | C03 | C06 | 118.5° | 120.1° |
| C03 | C01 | H1 | 120.3° | 120.1° |
| C01 | C03 | H2 | 120.8° | 119.9° |
| C03 | C06 | F34 | 119.8° | 119.9° |
| C06 | C03 | H2 | 120.7° | 119.9° |
| N07 | C23 | H10 | 120.2° | 119.5° |
| O05 | C29 | H13 | 109.5° | 109.5° |
| O05 | C29 | H14 | 109.4° | 109.5° |
| O05 | C29 | H15 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.4° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H13 | C29 | H14 | 109.5° | 109.4° |
| H13 | C29 | H15 | 109.5° | 109.4° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H17 | C32 | H18 | 109.5° | 109.5° |
| H19 | C33 | H20 | 109.5° | 109.5° |
| H19 | C33 | H21 | 109.5° | 109.5° |
| H20 | C33 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | C32 | C31 | H17 | 120.0° | 120.0° |
| C33 | C32 | C31 | H18 | 120.0° | 120.0° |
| C33 | C32 | C31 | O08 | 80.6° | 0.0° |
| C33 | C32 | C31 | N12 | 98.8° | 180.0° |
| C33 | C32 | H17 | H18 | 120.0° | 120.0° |
| C32 | C33 | H19 | H20 | 120.0° | 120.0° |
| C32 | C33 | H19 | H21 | 120.0° | 120.0° |
| C32 | C33 | H20 | H21 | 120.0° | 120.0° |
| C32 | C31 | O08 | N12 | 179.4° | 180.0° |
| C32 | C31 | N12 | C28 | 178.5° | 175.9° |
| C31 | C32 | H17 | H18 | 120.0° | 120.0° |
| C31 | C32 | C33 | H19 | 180.0° | 60.0° |
| C31 | C32 | C33 | H20 | 60.0° | 60.0° |
| C31 | C32 | C33 | H21 | 60.0° | 180.0° |
| C32 | C31 | N12 | H25 | 1.5° | 4.1° |
| C18 | S17 | C16 | N04 | 142.5° | 0.0° |
| C18 | S17 | C16 | N02 | 37.0° | 179.8° |
| S17 | C18 | H5 | H6 | 120.0° | 120.0° |
| S17 | C18 | H5 | H7 | 120.0° | 120.0° |
| S17 | C18 | H6 | H7 | 120.0° | 120.0° |
| S17 | C16 | N04 | N02 | 179.5° | 179.8° |
| S17 | C16 | N04 | C14 | 179.8° | 179.8° |
| S17 | C16 | N02 | C15 | 179.1° | 179.8° |
| C16 | S17 | C18 | H5 | 180.0° | 60.0° |
| C16 | S17 | C18 | H6 | 60.0° | 60.0° |
| C16 | S17 | C18 | H7 | 60.0° | 180.0° |
| S17 | C16 | N02 | H22 | 0.9° | 0.2° |
| O08 | C31 | N12 | C28 | 2.1° | 4.0° |
| O08 | C31 | C32 | H17 | 159.4° | 120.0° |
| O08 | C31 | C32 | H18 | 39.4° | 120.0° |
| O08 | C31 | N12 | H25 | 178.0° | 176.0° |
| C31 | N12 | C28 | H25 | 180.0° | 180.0° |
| C31 | N12 | C28 | C24 | 155.4° | 35.2° |
| C31 | N12 | C28 | C30 | 24.3° | 144.2° |
| N12 | C31 | C32 | H17 | 21.2° | 60.0° |
| N12 | C31 | C32 | H18 | 141.2° | 60.0° |
| N12 | C28 | C24 | C30 | 179.8° | 179.4° |
| N12 | C28 | C24 | C25 | 179.5° | 180.0° |
| N12 | C28 | C30 | C27 | 179.0° | 180.0° |
| N12 | C28 | C24 | H11 | 0.4° | 0.3° |
| N12 | C28 | C30 | H16 | 1.0° | 0.5° |
| N04 | C16 | N02 | C15 | 1.4° | 0.0° |
| C16 | N04 | C14 | C15 | 0.3° | 0.0° |
| C16 | N04 | C14 | C13 | 179.4° | 180.0° |
| N04 | C16 | N02 | H22 | 178.6° | 180.0° |
| N02 | C16 | N04 | C14 | 0.7° | 0.0° |
| C16 | N02 | C15 | H22 | 180.0° | 180.0° |
| C16 | N02 | C15 | C14 | 1.6° | 0.0° |
| C16 | N02 | C15 | C21 | 178.7° | 180.0° |
| N04 | C14 | C15 | N02 | 1.2° | 0.0° |
| N04 | C14 | C15 | C13 | 179.1° | 180.0° |
| N04 | C14 | C15 | C21 | 178.0° | 180.0° |
| N04 | C14 | C13 | C11 | 52.0° | 145.5° |
| N04 | C14 | C13 | C01 | 126.0° | 35.0° |
| N02 | C15 | C14 | C21 | 176.8° | 180.0° |
| N02 | C15 | C14 | C13 | 179.7° | 180.0° |
| N02 | C15 | C21 | C20 | 27.8° | 45.0° |
| N02 | C15 | C21 | C22 | 149.6° | 135.0° |
| C28 | C24 | C25 | H11 | 180.0° | 179.7° |
| C24 | C28 | C30 | C27 | 0.8° | 0.6° |
| C28 | C24 | C25 | C26 | 0.0° | 0.3° |
| C28 | C24 | C25 | H12 | 180.0° | 179.7° |
| C24 | C28 | C30 | H16 | 179.2° | 180.0° |
| C24 | C28 | N12 | H25 | 24.6° | 144.8° |
| C30 | C28 | C24 | C25 | 0.2° | 0.6° |
| C28 | C30 | C27 | H16 | 180.0° | 179.5° |
| C28 | C30 | C27 | C26 | 1.2° | 0.3° |
| C28 | C30 | C27 | N10 | 179.4° | 179.7° |
| C30 | C28 | C24 | H11 | 179.8° | 179.7° |
| C30 | C28 | N12 | H25 | 155.7° | 35.8° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C24 | C25 | C26 | O05 | 179.3° | 180.0° |
| C15 | C14 | C13 | C11 | 129.0° | 34.5° |
| C15 | C14 | C13 | C01 | 52.9° | 145.0° |
| C14 | C15 | C21 | C20 | 155.7° | 135.0° |
| C14 | C15 | C21 | C22 | 26.8° | 44.9° |
| C14 | C15 | N02 | H22 | 178.4° | 180.0° |
| C13 | C14 | C15 | C21 | 2.9° | 0.0° |
| C14 | C13 | C11 | C01 | 178.0° | 179.5° |
| C14 | C13 | C11 | C09 | 179.3° | 179.7° |
| C14 | C13 | C01 | C03 | 179.5° | 180.0° |
| C14 | C13 | C01 | H1 | 0.5° | 0.0° |
| C14 | C13 | C11 | H3 | 0.7° | 0.5° |
| C30 | C27 | C26 | C25 | 1.0° | 0.0° |
| C30 | C27 | C26 | N10 | 178.4° | 180.0° |
| C30 | C27 | C26 | O05 | 178.8° | 180.0° |
| C30 | C27 | N10 | C19 | 36.2° | 34.5° |
| C30 | C27 | N10 | H24 | 143.8° | 145.5° |
| C15 | C21 | C20 | C22 | 177.4° | 179.9° |
| C15 | C21 | C20 | C19 | 178.1° | 179.9° |
| C15 | C21 | C22 | C23 | 177.7° | 180.0° |
| C15 | C21 | C20 | H8 | 2.0° | 0.0° |
| C15 | C21 | C22 | H9 | 2.3° | 0.1° |
| C21 | C15 | N02 | H22 | 1.3° | 0.0° |
| C13 | C11 | C09 | H3 | 180.0° | 179.1° |
| C13 | C11 | C09 | C06 | 0.4° | 0.5° |
| C11 | C13 | C01 | C03 | 1.5° | 0.6° |
| C11 | C13 | C01 | H1 | 178.4° | 179.5° |
| C13 | C11 | C09 | H4 | 179.5° | 179.4° |
| C09 | C11 | C13 | C01 | 1.4° | 0.8° |
| C11 | C09 | C06 | H4 | 180.0° | 180.0° |
| C11 | C09 | C06 | C03 | 0.3° | 0.0° |
| C11 | C09 | C06 | F34 | 179.9° | 179.7° |
| C13 | C01 | C03 | H1 | 180.0° | 180.0° |
| C13 | C01 | C03 | C06 | 0.8° | 0.0° |
| C13 | C01 | C03 | H2 | 179.2° | 180.0° |
| C01 | C13 | C11 | H3 | 178.6° | 180.0° |
| C25 | C26 | C27 | O05 | 179.7° | 180.0° |
| C25 | C26 | C27 | N10 | 179.3° | 180.0° |
| C25 | C26 | O05 | C29 | 24.3° | 0.0° |
| C26 | C25 | C24 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.1° |
| C21 | C20 | C19 | N10 | 179.9° | 180.0° |
| C21 | C20 | C19 | N07 | 0.3° | 0.3° |
| C20 | C21 | C22 | H9 | 179.6° | 180.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C21 | C22 | C23 | H9 | 180.0° | 179.9° |
| C21 | C22 | C23 | N07 | 0.3° | 0.4° |
| C22 | C21 | C20 | H8 | 179.3° | 179.9° |
| C21 | C22 | C23 | H10 | 179.7° | 180.0° |
| C20 | C19 | N10 | C27 | 0.2° | 176.0° |
| C20 | C19 | N10 | N07 | 179.6° | 179.7° |
| C20 | C19 | N07 | C23 | 0.3° | 0.6° |
| C20 | C19 | N10 | H24 | 179.9° | 4.0° |
| C26 | C27 | N10 | C19 | 145.5° | 145.5° |
| C27 | C26 | O05 | C29 | 155.4° | 180.0° |
| C27 | C26 | C25 | H12 | 179.6° | 180.0° |
| C26 | C27 | C30 | H16 | 178.8° | 179.7° |
| C26 | C27 | N10 | H24 | 34.5° | 34.5° |
| N10 | C27 | C26 | O05 | 0.4° | 0.0° |
| C27 | N10 | C19 | H24 | 180.0° | 180.0° |
| C27 | N10 | C19 | N07 | 179.4° | 4.3° |
| N10 | C27 | C30 | H16 | 0.6° | 0.3° |
| C09 | C06 | C03 | C01 | 0.1° | 0.3° |
| C09 | C06 | C03 | F34 | 179.8° | 179.7° |
| C09 | C06 | C03 | H2 | 179.9° | 179.7° |
| C06 | C09 | C11 | H3 | 179.6° | 179.7° |
| O05 | C26 | C25 | H12 | 0.6° | 0.0° |
| C26 | O05 | C29 | H13 | 180.0° | 180.0° |
| C26 | O05 | C29 | H14 | 60.0° | 60.0° |
| C26 | O05 | C29 | H15 | 60.0° | 60.0° |
| C22 | C23 | N07 | C19 | 0.6° | 0.6° |
| C22 | C23 | N07 | H10 | 180.0° | 179.7° |
| N10 | C19 | N07 | C23 | 179.2° | 179.7° |
| N10 | C19 | C20 | H8 | 0.1° | 0.0° |
| N07 | C19 | C20 | H8 | 179.7° | 179.7° |
| C19 | N07 | C23 | H10 | 179.4° | 179.7° |
| N07 | C19 | N10 | H24 | 0.6° | 175.7° |
| C01 | C03 | C06 | H2 | 180.0° | 180.0° |
| C01 | C03 | C06 | F34 | 179.9° | 180.0° |
| C06 | C03 | C01 | H1 | 179.2° | 179.9° |
| C03 | C06 | C09 | H4 | 179.7° | 180.0° |
| F34 | C06 | C03 | H2 | 0.1° | 0.0° |
| F34 | C06 | C09 | H4 | 0.0° | 0.3° |
| N07 | C23 | C22 | H9 | 179.7° | 179.7° |
| O05 | C29 | H13 | H14 | 120.0° | 120.0° |
| O05 | C29 | H13 | H15 | 120.0° | 120.0° |
| O05 | C29 | H14 | H15 | 120.0° | 120.0° |
| H1 | C01 | C03 | H2 | 0.8° | 0.0° |
| H3 | C11 | C09 | H4 | 0.5° | 0.3° |
| H5 | C18 | H6 | H7 | 120.0° | 120.0° |
| H9 | C22 | C23 | H10 | 0.3° | 0.1° |
| H11 | C24 | C25 | H12 | 0.0° | 0.0° |
| H13 | C29 | H14 | H15 | 120.0° | 120.0° |
| H17 | C32 | C33 | H19 | 60.0° | 180.0° |
| H17 | C32 | C33 | H20 | 60.0° | 60.0° |
| H17 | C32 | C33 | H21 | 180.0° | 60.0° |
| H18 | C32 | C33 | H19 | 60.0° | 60.0° |
| H18 | C32 | C33 | H20 | 180.0° | 180.0° |
| H18 | C32 | C33 | H21 | 60.0° | 60.0° |
| H19 | C33 | H20 | H21 | 120.0° | 120.0° |
