MQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.38Å | |
| N1 | C3 | sing | 1.34Å | 1.36Å | |
| N1 | C4 | sing | 1.35Å | 1.36Å | |
| C2 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | N7 | sing | 1.35Å | 1.36Å | |
| C3 | O8 | doub | 1.22Å | 1.23Å | |
| C4 | C9 | sing | 1.52Å | 1.54Å | |
| C4 | O10 | doub | 1.21Å | 1.24Å | |
| C5 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| N7 | C9 | sing | 1.47Å | 1.46Å | |
| N7 | C13 | sing | 1.47Å | 1.48Å | |
| C9 | C14 | sing | 1.53Å | 1.54Å | |
| C11 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | S17 | sing | 1.76Å | 1.77Å | |
| C16 | C18 | doub | 1.41Å | 1.45Å | Aromatic |
| C16 | C19 | sing | 1.37Å | 1.43Å | Aromatic |
| S17 | C20 | sing | 1.81Å | 1.80Å | |
| S17 | O21 | doub | 1.42Å | 1.43Å | |
| S17 | O22 | doub | 1.42Å | 1.43Å | |
| C18 | C23 | sing | 1.42Å | 1.46Å | Aromatic |
| C18 | C24 | sing | 1.40Å | 1.45Å | Aromatic |
| C19 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | F26 | sing | 1.40Å | 1.32Å | |
| C20 | F27 | sing | 1.40Å | 1.33Å | |
| C20 | F28 | sing | 1.40Å | 1.33Å | |
| C23 | N29 | doub | 1.34Å | 1.39Å | Aromatic |
| C23 | C30 | sing | 1.41Å | 1.43Å | Aromatic |
| C24 | C31 | doub | 1.36Å | 1.42Å | Aromatic |
| C25 | N29 | sing | 1.31Å | 1.36Å | Aromatic |
| C30 | C32 | doub | 1.36Å | 1.42Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 125.2° | 124.2° |
| C2 | N1 | C4 | 123.6° | 124.1° |
| N1 | C2 | C5 | 119.4° | 120.1° |
| N1 | C2 | C6 | 121.6° | 120.1° |
| C3 | N1 | C4 | 111.2° | 111.7° |
| N1 | C3 | N7 | 109.1° | 112.4° |
| N1 | C3 | O8 | 126.0° | 123.8° |
| N1 | C4 | C9 | 108.0° | 105.7° |
| N1 | C4 | O10 | 127.9° | 127.2° |
| C5 | C2 | C6 | 119.0° | 119.9° |
| C2 | C5 | C11 | 120.8° | 120.0° |
| C2 | C5 | H5 | 119.6° | 120.1° |
| C2 | C6 | C12 | 120.3° | 119.9° |
| C2 | C6 | H6 | 119.8° | 120.0° |
| N7 | C3 | O8 | 124.9° | 123.8° |
| C3 | N7 | C9 | 111.9° | 106.6° |
| C3 | N7 | C13 | 126.4° | 126.7° |
| C9 | C4 | O10 | 124.1° | 127.1° |
| C4 | C9 | N7 | 99.8° | 103.6° |
| C4 | C9 | C14 | 109.8° | 110.6° |
| C4 | C9 | H9 | 116.8° | 110.6° |
| C5 | C11 | C15 | 119.8° | 120.0° |
| C11 | C5 | H5 | 119.6° | 120.0° |
| C5 | C11 | H11 | 120.1° | 120.0° |
| C6 | C12 | C15 | 119.5° | 120.1° |
| C12 | C6 | H6 | 119.9° | 120.1° |
| C6 | C12 | H12 | 120.3° | 120.0° |
| C9 | N7 | C13 | 121.7° | 126.7° |
| N7 | C9 | C14 | 113.4° | 110.5° |
| N7 | C9 | H9 | 113.4° | 110.7° |
| N7 | C13 | C16 | 116.8° | 109.4° |
| N7 | C13 | H13 | 107.1° | 109.5° |
| N7 | C13 | H13A | 107.1° | 109.5° |
| C14 | C9 | H9 | 104.1° | 110.7° |
| C9 | C14 | H14 | 109.5° | 109.5° |
| C9 | C14 | H14A | 109.4° | 109.5° |
| C9 | C14 | H14B | 109.5° | 109.5° |
| C11 | C15 | C12 | 120.7° | 120.1° |
| C11 | C15 | S17 | 118.8° | 119.9° |
| C15 | C11 | H11 | 120.1° | 120.0° |
| C12 | C15 | S17 | 120.5° | 120.0° |
| C15 | C12 | H12 | 120.3° | 120.0° |
| C13 | C16 | C18 | 119.9° | 120.9° |
| C13 | C16 | C19 | 122.2° | 120.9° |
| C16 | C13 | H13 | 107.1° | 109.5° |
| C16 | C13 | H13A | 107.1° | 109.5° |
| C15 | S17 | C20 | 104.5° | 104.4° |
| C15 | S17 | O21 | 109.1° | 104.3° |
| C15 | S17 | O22 | 108.9° | 104.3° |
| C18 | C16 | C19 | 117.8° | 118.2° |
| C16 | C18 | C23 | 119.8° | 119.0° |
| C16 | C18 | C24 | 121.5° | 121.4° |
| C16 | C19 | C25 | 119.7° | 119.9° |
| C16 | C19 | H19 | 120.2° | 120.0° |
| C20 | S17 | O21 | 107.4° | 110.5° |
| C20 | S17 | O22 | 107.4° | 110.6° |
| S17 | C20 | F26 | 107.7° | 109.5° |
| S17 | C20 | F27 | 108.1° | 109.4° |
| S17 | C20 | F28 | 109.2° | 109.5° |
| O21 | S17 | O22 | 118.6° | 121.0° |
| C23 | C18 | C24 | 118.6° | 119.6° |
| C18 | C23 | N29 | 118.6° | 119.8° |
| C18 | C23 | C30 | 119.4° | 119.1° |
| C18 | C24 | C31 | 120.6° | 119.6° |
| C18 | C24 | H24 | 119.7° | 120.2° |
| C19 | C25 | N29 | 122.4° | 121.7° |
| C25 | C19 | H19 | 120.1° | 120.1° |
| C19 | C25 | H25 | 118.8° | 119.1° |
| F26 | C20 | F27 | 109.9° | 109.5° |
| F26 | C20 | F28 | 111.3° | 109.5° |
| F27 | C20 | F28 | 110.6° | 109.5° |
| N29 | C23 | C30 | 122.0° | 121.1° |
| C23 | N29 | C25 | 121.7° | 121.4° |
| C23 | C30 | C32 | 120.8° | 119.8° |
| C23 | C30 | H30 | 119.6° | 120.1° |
| C24 | C31 | C32 | 120.4° | 120.9° |
| C31 | C24 | H24 | 119.7° | 120.2° |
| C24 | C31 | H31 | 119.8° | 119.5° |
| N29 | C25 | H25 | 118.8° | 119.2° |
| C30 | C32 | C31 | 120.2° | 121.0° |
| C32 | C30 | H30 | 119.6° | 120.1° |
| C30 | C32 | H32 | 119.9° | 119.5° |
| C32 | C31 | H31 | 119.8° | 119.6° |
| C31 | C32 | H32 | 119.9° | 119.5° |
| H13 | C13 | H13A | 111.7° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C4 | 179.9° | 179.7° |
| N1 | C2 | C5 | C6 | 179.9° | 179.7° |
| C2 | N1 | C3 | N7 | 179.9° | 179.9° |
| C2 | N1 | C3 | O8 | 0.3° | 0.1° |
| C2 | N1 | C4 | C9 | 179.8° | 180.0° |
| C2 | N1 | C4 | O10 | 0.2° | 0.1° |
| N1 | C2 | C5 | C11 | 179.9° | 180.0° |
| N1 | C2 | C6 | C12 | 179.8° | 180.0° |
| N1 | C2 | C5 | H5 | 0.1° | 0.0° |
| N1 | C2 | C6 | H6 | 0.2° | 0.0° |
| C3 | N1 | C2 | C5 | 114.7° | 6.1° |
| C3 | N1 | C2 | C6 | 65.2° | 173.6° |
| N1 | C3 | N7 | O8 | 179.6° | 180.0° |
| C3 | N1 | C4 | C9 | 0.3° | 0.3° |
| C3 | N1 | C4 | O10 | 179.8° | 179.8° |
| N1 | C3 | N7 | C9 | 0.0° | 0.1° |
| N1 | C3 | N7 | C13 | 179.9° | 179.9° |
| C4 | N1 | C2 | C5 | 65.5° | 173.5° |
| C4 | N1 | C2 | C6 | 114.7° | 6.7° |
| C4 | N1 | C3 | N7 | 0.2° | 0.3° |
| C4 | N1 | C3 | O8 | 179.8° | 179.7° |
| N1 | C4 | C9 | O10 | 179.6° | 179.9° |
| N1 | C4 | C9 | N7 | 0.2° | 0.2° |
| N1 | C4 | C9 | C14 | 119.1° | 118.6° |
| N1 | C4 | C9 | H9 | 122.8° | 118.5° |
| C2 | C5 | C11 | H5 | 180.0° | 180.0° |
| C5 | C2 | C6 | C12 | 0.0° | 0.3° |
| C2 | C5 | C11 | C15 | 0.2° | 0.0° |
| C5 | C2 | C6 | H6 | 179.9° | 179.7° |
| C2 | C5 | C11 | H11 | 179.8° | 180.0° |
| C6 | C2 | C5 | C11 | 0.0° | 0.3° |
| C2 | C6 | C12 | H6 | 180.0° | 180.0° |
| C2 | C6 | C12 | C15 | 0.1° | 0.0° |
| C6 | C2 | C5 | H5 | 180.0° | 179.7° |
| C2 | C6 | C12 | H12 | 179.9° | 180.0° |
| C3 | N7 | C9 | C4 | 0.1° | 0.1° |
| C3 | N7 | C9 | C13 | 179.9° | 179.9° |
| C3 | N7 | C9 | C14 | 116.5° | 118.5° |
| C3 | N7 | C13 | C16 | 85.5° | 84.4° |
| C3 | N7 | C9 | H9 | 125.1° | 118.6° |
| C3 | N7 | C13 | H13 | 34.5° | 35.5° |
| C3 | N7 | C13 | H13A | 154.5° | 155.6° |
| O8 | C3 | N7 | C9 | 179.7° | 179.9° |
| O8 | C3 | N7 | C13 | 0.2° | 0.1° |
| C4 | C9 | N7 | C14 | 116.6° | 118.4° |
| C4 | C9 | N7 | H9 | 125.0° | 118.6° |
| C4 | C9 | N7 | C13 | 180.0° | 179.9° |
| C4 | C9 | C14 | H9 | 125.8° | 122.9° |
| C4 | C9 | C14 | H14 | 180.0° | 65.9° |
| C4 | C9 | C14 | H14A | 60.0° | 174.2° |
| C4 | C9 | C14 | H14B | 60.0° | 54.2° |
| O10 | C4 | C9 | N7 | 179.8° | 179.9° |
| O10 | C4 | C9 | C14 | 60.5° | 61.5° |
| O10 | C4 | C9 | H9 | 57.6° | 61.5° |
| C5 | C11 | C15 | H11 | 180.0° | 180.0° |
| C5 | C11 | C15 | C12 | 0.3° | 0.3° |
| C5 | C11 | C15 | S17 | 179.4° | 179.9° |
| C6 | C12 | C15 | C11 | 0.3° | 0.3° |
| C6 | C12 | C15 | H12 | 180.0° | 180.0° |
| C6 | C12 | C15 | S17 | 179.5° | 180.0° |
| N7 | C9 | C14 | H9 | 123.6° | 123.0° |
| C9 | N7 | C13 | C16 | 94.6° | 95.7° |
| C9 | N7 | C13 | H13 | 145.4° | 144.4° |
| C9 | N7 | C13 | H13A | 25.4° | 24.3° |
| N7 | C9 | C14 | H14 | 69.4° | 179.9° |
| N7 | C9 | C14 | H14A | 50.6° | 60.1° |
| N7 | C9 | C14 | H14B | 170.6° | 59.9° |
| C13 | N7 | C9 | C14 | 63.4° | 61.4° |
| N7 | C13 | C16 | H13 | 120.0° | 119.9° |
| N7 | C13 | C16 | H13A | 120.0° | 120.0° |
| N7 | C13 | C16 | C18 | 179.6° | 80.4° |
| N7 | C13 | C16 | C19 | 0.5° | 99.4° |
| C13 | N7 | C9 | H9 | 55.0° | 61.5° |
| N7 | C13 | H13 | H13A | 117.0° | 120.0° |
| C9 | C14 | H14 | H14A | 120.0° | 120.0° |
| C9 | C14 | H14 | H14B | 120.0° | 120.1° |
| C9 | C14 | H14A | H14B | 120.0° | 120.0° |
| C11 | C15 | C12 | S17 | 179.7° | 179.8° |
| C11 | C15 | S17 | C20 | 84.5° | 90.0° |
| C11 | C15 | S17 | O21 | 160.9° | 153.9° |
| C11 | C15 | S17 | O22 | 30.0° | 26.1° |
| C15 | C11 | C5 | H5 | 179.8° | 180.0° |
| C11 | C15 | C12 | H12 | 179.7° | 179.7° |
| C12 | C15 | S17 | C20 | 95.2° | 89.7° |
| C12 | C15 | S17 | O21 | 19.4° | 26.3° |
| C12 | C15 | S17 | O22 | 150.3° | 154.2° |
| C15 | C12 | C6 | H6 | 180.0° | 180.0° |
| C12 | C15 | C11 | H11 | 179.7° | 179.7° |
| C13 | C16 | C18 | C19 | 179.8° | 179.8° |
| C13 | C16 | C18 | C23 | 179.9° | 180.0° |
| C13 | C16 | C18 | C24 | 0.3° | 0.0° |
| C13 | C16 | C19 | C25 | 180.0° | 180.0° |
| C16 | C13 | H13 | H13A | 117.0° | 120.0° |
| C13 | C16 | C19 | H19 | 0.0° | 0.0° |
| C15 | S17 | C20 | O21 | 115.8° | 111.6° |
| C15 | S17 | C20 | O22 | 115.6° | 111.6° |
| C15 | S17 | O21 | O22 | 125.5° | 116.8° |
| C15 | S17 | C20 | F26 | 179.5° | 60.0° |
| C15 | S17 | C20 | F27 | 61.9° | 180.0° |
| C15 | S17 | C20 | F28 | 58.5° | 60.0° |
| S17 | C15 | C11 | H11 | 0.6° | 0.0° |
| S17 | C15 | C12 | H12 | 0.6° | 0.0° |
| C16 | C18 | C23 | C24 | 179.6° | 180.0° |
| C18 | C16 | C19 | C25 | 0.2° | 0.2° |
| C16 | C18 | C23 | N29 | 0.4° | 0.0° |
| C16 | C18 | C23 | C30 | 180.0° | 180.0° |
| C16 | C18 | C24 | C31 | 179.9° | 180.0° |
| C18 | C16 | C13 | H13 | 60.4° | 159.7° |
| C18 | C16 | C13 | H13A | 59.6° | 39.6° |
| C18 | C16 | C19 | H19 | 179.8° | 179.8° |
| C16 | C18 | C24 | H24 | 0.1° | 0.0° |
| C19 | C16 | C18 | C23 | 0.3° | 0.2° |
| C19 | C16 | C18 | C24 | 179.9° | 179.8° |
| C16 | C19 | C25 | H19 | 180.0° | 180.0° |
| C16 | C19 | C25 | N29 | 0.1° | 0.0° |
| C19 | C16 | C13 | H13 | 119.5° | 20.5° |
| C19 | C16 | C13 | H13A | 120.5° | 140.6° |
| C16 | C19 | C25 | H25 | 179.9° | 180.0° |
| C20 | S17 | O21 | O22 | 121.8° | 131.5° |
| S17 | C20 | F26 | F27 | 117.5° | 120.0° |
| S17 | C20 | F26 | F28 | 119.6° | 120.0° |
| S17 | C20 | F27 | F28 | 119.5° | 120.0° |
| O21 | S17 | C20 | F26 | 64.7° | 51.6° |
| O21 | S17 | C20 | F27 | 53.9° | 68.3° |
| O21 | S17 | C20 | F28 | 174.4° | 171.7° |
| O22 | S17 | C20 | F26 | 63.8° | 171.7° |
| O22 | S17 | C20 | F27 | 177.5° | 68.4° |
| O22 | S17 | C20 | F28 | 57.1° | 51.6° |
| C18 | C23 | N29 | C30 | 179.7° | 180.0° |
| C23 | C18 | C24 | C31 | 0.3° | 0.0° |
| C18 | C23 | N29 | C25 | 0.3° | 0.3° |
| C18 | C23 | C30 | C32 | 0.3° | 0.0° |
| C23 | C18 | C24 | H24 | 179.7° | 180.0° |
| C18 | C23 | C30 | H30 | 179.7° | 180.0° |
| C24 | C18 | C23 | N29 | 180.0° | 180.0° |
| C24 | C18 | C23 | C30 | 0.4° | 0.1° |
| C18 | C24 | C31 | H24 | 180.0° | 180.0° |
| C18 | C24 | C31 | C32 | 0.1° | 0.0° |
| C18 | C24 | C31 | H31 | 179.9° | 180.0° |
| C19 | C25 | N29 | C23 | 0.2° | 0.3° |
| C19 | C25 | N29 | H25 | 180.0° | 180.0° |
| F26 | C20 | F27 | F28 | 123.2° | 120.1° |
| N29 | C23 | C30 | C32 | 179.9° | 180.0° |
| C23 | N29 | C25 | H25 | 179.8° | 179.7° |
| N29 | C23 | C30 | H30 | 0.1° | 0.0° |
| C30 | C23 | N29 | C25 | 180.0° | 179.7° |
| C23 | C30 | C32 | H30 | 180.0° | 180.0° |
| C23 | C30 | C32 | C31 | 0.1° | 0.0° |
| C23 | C30 | C32 | H32 | 179.9° | 180.0° |
| C24 | C31 | C32 | C30 | 0.0° | 0.0° |
| C24 | C31 | C32 | H31 | 180.0° | 180.0° |
| C24 | C31 | C32 | H32 | 180.0° | 180.0° |
| N29 | C25 | C19 | H19 | 179.9° | 180.0° |
| C30 | C32 | C31 | H32 | 180.0° | 180.0° |
| C30 | C32 | C31 | H31 | 180.0° | 180.0° |
| C32 | C31 | C24 | H24 | 179.9° | 180.0° |
| C31 | C32 | C30 | H30 | 179.9° | 180.0° |
| H5 | C5 | C11 | H11 | 0.2° | 0.0° |
| H6 | C6 | C12 | H12 | 0.1° | 0.0° |
| H9 | C9 | C14 | H14 | 54.2° | 57.1° |
| H9 | C9 | C14 | H14A | 174.2° | 62.9° |
| H9 | C9 | C14 | H14B | 65.8° | 177.1° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H19 | C19 | C25 | H25 | 0.1° | 0.0° |
| H24 | C24 | C31 | H31 | 0.1° | 0.0° |
| H30 | C30 | C32 | H32 | 0.1° | 0.0° |
| H31 | C31 | C32 | H32 | 0.0° | 0.0° |
