PQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.39Å | |
| O14 | C11 | sing | 1.36Å | 1.35Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.30Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.52Å | 1.52Å | |
| C5 | O4 | sing | 1.46Å | 1.46Å | |
| O6 | C6 | doub | 1.21Å | 1.20Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | |
| O4 | C3 | sing | 1.34Å | 1.36Å | |
| N2 | C3 | sing | 1.34Å | 1.39Å | |
| N2 | N1 | sing | 1.40Å | 1.40Å | |
| C3 | O3 | doub | 1.21Å | 1.19Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C21 | sing | 1.40Å | 1.44Å | |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 119.5° | 120.1° |
| C18 | C19 | C20 | 121.2° | 120.1° |
| C19 | C18 | H181 | 120.2° | 119.9° |
| C18 | C19 | H191 | 119.4° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | H171 | 120.1° | 119.9° |
| C17 | C18 | H181 | 120.3° | 120.0° |
| C19 | C20 | C15 | 118.4° | 119.9° |
| C20 | C19 | H191 | 119.4° | 120.0° |
| C19 | C20 | H201 | 120.8° | 120.0° |
| C17 | C16 | C15 | 120.0° | 119.9° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| C20 | C15 | C16 | 121.0° | 119.9° |
| C20 | C15 | O14 | 124.9° | 120.0° |
| C15 | C20 | H201 | 120.8° | 120.0° |
| C16 | C15 | O14 | 114.0° | 120.1° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C15 | O14 | C11 | 128.6° | 118.0° |
| O14 | C11 | C10 | 116.1° | 119.7° |
| O14 | C11 | N3 | 120.6° | 119.7° |
| C10 | C11 | N3 | 123.4° | 120.6° |
| C11 | C10 | C9 | 117.7° | 119.1° |
| C11 | C10 | H101 | 121.1° | 120.5° |
| C11 | N3 | C13 | 119.1° | 121.7° |
| C10 | C9 | C8 | 119.6° | 118.5° |
| C9 | C10 | H101 | 121.2° | 120.4° |
| C10 | C9 | H91 | 120.2° | 120.8° |
| N3 | C13 | C8 | 122.5° | 120.8° |
| N3 | C13 | H131 | 118.8° | 119.6° |
| C9 | C8 | C13 | 117.7° | 119.3° |
| C9 | C8 | C5 | 120.6° | 120.4° |
| C8 | C9 | H91 | 120.2° | 120.7° |
| C13 | C8 | C5 | 121.7° | 120.4° |
| C8 | C13 | H131 | 118.7° | 119.6° |
| C8 | C5 | C7 | 113.4° | 110.6° |
| C8 | C5 | C6 | 110.8° | 110.6° |
| C8 | C5 | O4 | 111.0° | 110.6° |
| C7 | C5 | C6 | 108.0° | 110.6° |
| C7 | C5 | O4 | 109.8° | 110.6° |
| C5 | C7 | H71 | 109.5° | 109.5° |
| C5 | C7 | H72 | 109.5° | 109.4° |
| C5 | C7 | H73 | 109.5° | 109.4° |
| C6 | C5 | O4 | 103.2° | 103.8° |
| C5 | C6 | O6 | 128.1° | 127.2° |
| C5 | C6 | N2 | 105.1° | 105.6° |
| C5 | O4 | C3 | 110.6° | 106.9° |
| O6 | C6 | N2 | 126.8° | 127.2° |
| C6 | N2 | C3 | 113.8° | 111.3° |
| C6 | N2 | N1 | 117.4° | 124.4° |
| O4 | C3 | N2 | 107.0° | 112.4° |
| O4 | C3 | O3 | 124.4° | 123.8° |
| C3 | N2 | N1 | 128.8° | 124.3° |
| N2 | C3 | O3 | 128.6° | 123.8° |
| N2 | N1 | C21 | 124.1° | 120.0° |
| N2 | N1 | HN11 | 105.7° | 119.9° |
| C25 | C26 | C21 | 119.8° | 119.9° |
| C26 | C25 | C24 | 120.3° | 120.1° |
| C26 | C25 | H251 | 119.8° | 119.9° |
| C25 | C26 | H261 | 120.1° | 120.0° |
| C26 | C21 | N1 | 116.3° | 120.1° |
| C26 | C21 | C22 | 120.6° | 119.8° |
| C21 | C26 | H261 | 120.1° | 120.1° |
| C25 | C24 | C23 | 119.6° | 120.1° |
| C25 | C24 | H241 | 120.2° | 119.9° |
| C24 | C25 | H251 | 119.9° | 120.0° |
| N1 | C21 | C22 | 123.0° | 120.1° |
| C21 | N1 | HN11 | 105.7° | 120.1° |
| C21 | C22 | C23 | 119.4° | 119.9° |
| C21 | C22 | H221 | 120.3° | 120.0° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C24 | C23 | H231 | 119.9° | 119.9° |
| C23 | C24 | H241 | 120.2° | 120.0° |
| C23 | C22 | H221 | 120.3° | 120.1° |
| C22 | C23 | H231 | 119.8° | 120.0° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| H71 | C7 | H73 | 109.4° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H181 | 180.0° | 179.8° |
| C18 | C19 | C20 | H191 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | C15 | 0.2° | 0.5° |
| C19 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.2° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.4° | 0.1° |
| C18 | C17 | C16 | H161 | 179.6° | 180.0° |
| C17 | C18 | C19 | H191 | 180.0° | 180.0° |
| C19 | C20 | C15 | H201 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 0.4° | 0.6° |
| C19 | C20 | C15 | O14 | 179.9° | 179.7° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 0.5° | 0.3° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | O14 | 179.9° | 180.0° |
| C16 | C17 | C18 | H181 | 179.9° | 179.7° |
| C20 | C15 | C16 | O14 | 179.5° | 179.7° |
| C20 | C15 | O14 | C11 | 60.8° | 103.4° |
| C20 | C15 | C16 | H161 | 179.5° | 179.7° |
| C15 | C20 | C19 | H191 | 179.8° | 179.7° |
| C16 | C15 | O14 | C11 | 118.7° | 76.8° |
| C15 | C16 | C17 | H171 | 179.6° | 179.9° |
| C16 | C15 | C20 | H201 | 179.6° | 180.0° |
| C15 | O14 | C11 | C10 | 134.8° | 175.2° |
| C15 | O14 | C11 | N3 | 44.8° | 4.8° |
| O14 | C15 | C16 | H161 | 0.1° | 0.0° |
| O14 | C15 | C20 | H201 | 0.1° | 0.3° |
| O14 | C11 | C10 | N3 | 179.6° | 180.0° |
| O14 | C11 | C10 | C9 | 179.9° | 180.0° |
| O14 | C11 | N3 | C13 | 179.9° | 180.0° |
| O14 | C11 | C10 | H101 | 0.1° | 0.3° |
| C11 | C10 | C9 | H101 | 180.0° | 179.7° |
| C10 | C11 | N3 | C13 | 0.3° | 0.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.3° |
| C11 | C10 | C9 | H91 | 180.0° | 179.8° |
| N3 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | N3 | C13 | C8 | 0.0° | 0.3° |
| N3 | C11 | C10 | H101 | 179.8° | 179.8° |
| C11 | N3 | C13 | H131 | 180.0° | 179.8° |
| C10 | C9 | C8 | H91 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.3° | 0.5° |
| C10 | C9 | C8 | C5 | 179.4° | 179.5° |
| N3 | C13 | C8 | C9 | 0.2° | 0.5° |
| N3 | C13 | C8 | H131 | 180.0° | 179.5° |
| N3 | C13 | C8 | C5 | 179.3° | 179.5° |
| C9 | C8 | C13 | C5 | 179.1° | 180.0° |
| C9 | C8 | C5 | C7 | 32.8° | 87.2° |
| C9 | C8 | C5 | C6 | 154.5° | 150.0° |
| C9 | C8 | C5 | O4 | 91.4° | 35.6° |
| C8 | C9 | C10 | H101 | 180.0° | 180.0° |
| C9 | C8 | C13 | H131 | 179.8° | 180.0° |
| C13 | C8 | C5 | C7 | 146.3° | 92.8° |
| C13 | C8 | C5 | C6 | 24.6° | 30.0° |
| C13 | C8 | C5 | O4 | 89.5° | 144.3° |
| C13 | C8 | C9 | H91 | 179.8° | 179.5° |
| C8 | C5 | C7 | C6 | 123.3° | 122.8° |
| C8 | C5 | C7 | O4 | 124.9° | 122.8° |
| C8 | C5 | C6 | O4 | 118.9° | 118.6° |
| C8 | C5 | C6 | O6 | 58.0° | 61.4° |
| C8 | C5 | C6 | N2 | 121.8° | 118.6° |
| C8 | C5 | O4 | C3 | 124.5° | 118.7° |
| C5 | C8 | C13 | H131 | 0.7° | 0.0° |
| C8 | C5 | C7 | H71 | 180.0° | 177.9° |
| C8 | C5 | C7 | H72 | 60.0° | 57.9° |
| C8 | C5 | C7 | H73 | 60.0° | 62.1° |
| C5 | C8 | C9 | H91 | 0.6° | 0.5° |
| C7 | C5 | C6 | O4 | 116.2° | 118.6° |
| C7 | C5 | C6 | O6 | 66.9° | 61.4° |
| C7 | C5 | C6 | N2 | 113.3° | 118.6° |
| C7 | C5 | O4 | C3 | 109.3° | 118.4° |
| C5 | C7 | H71 | H72 | 120.0° | 120.0° |
| C5 | C7 | H71 | H73 | 120.0° | 120.0° |
| C5 | C7 | H72 | H73 | 120.0° | 120.0° |
| C5 | C6 | O6 | N2 | 179.8° | 180.0° |
| C6 | C5 | O4 | C3 | 5.7° | 0.1° |
| C5 | C6 | N2 | C3 | 0.7° | 0.1° |
| C5 | C6 | N2 | N1 | 179.7° | 179.8° |
| C6 | C5 | C7 | H71 | 56.7° | 59.3° |
| C6 | C5 | C7 | H72 | 176.7° | 179.3° |
| C6 | C5 | C7 | H73 | 63.3° | 60.7° |
| O4 | C5 | C6 | O6 | 176.9° | 180.0° |
| O4 | C5 | C6 | N2 | 2.9° | 0.0° |
| C5 | O4 | C3 | N2 | 6.2° | 0.2° |
| C5 | O4 | C3 | O3 | 173.0° | 180.0° |
| O4 | C5 | C7 | H71 | 55.1° | 55.1° |
| O4 | C5 | C7 | H72 | 64.9° | 65.0° |
| O4 | C5 | C7 | H73 | 175.1° | 175.0° |
| O6 | C6 | N2 | C3 | 179.5° | 179.9° |
| O6 | C6 | N2 | N1 | 0.4° | 0.2° |
| C6 | N2 | C3 | O4 | 4.3° | 0.2° |
| C6 | N2 | C3 | N1 | 178.9° | 180.0° |
| C6 | N2 | C3 | O3 | 174.9° | 180.0° |
| C6 | N2 | N1 | C21 | 117.9° | 105.0° |
| C6 | N2 | N1 | HN11 | 120.1° | 75.0° |
| O4 | C3 | N2 | O3 | 179.2° | 179.8° |
| O4 | C3 | N2 | N1 | 176.8° | 179.7° |
| C3 | N2 | N1 | C21 | 63.2° | 74.9° |
| C3 | N2 | N1 | HN11 | 58.8° | 105.1° |
| N1 | N2 | C3 | O3 | 4.0° | 0.0° |
| N2 | N1 | C21 | C26 | 38.3° | 0.3° |
| N2 | N1 | C21 | HN11 | 122.0° | 180.0° |
| N2 | N1 | C21 | C22 | 144.9° | 180.0° |
| C25 | C26 | C21 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C25 | C26 | C21 | N1 | 178.6° | 179.7° |
| C25 | C26 | C21 | C22 | 1.7° | 0.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C21 | C26 | C25 | C24 | 1.0° | 0.0° |
| C26 | C21 | N1 | C22 | 176.8° | 179.7° |
| C26 | C21 | C22 | C23 | 1.6° | 0.0° |
| C26 | C21 | C22 | H221 | 178.4° | 180.0° |
| C21 | C26 | C25 | H251 | 179.0° | 180.0° |
| C26 | C21 | N1 | HN11 | 160.3° | 179.7° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C25 | C24 | C23 | H231 | 180.0° | 180.0° |
| C24 | C25 | C26 | H261 | 179.0° | 180.0° |
| N1 | C21 | C22 | C23 | 178.3° | 179.7° |
| N1 | C21 | C22 | H221 | 1.7° | 0.4° |
| N1 | C21 | C26 | H261 | 1.4° | 0.3° |
| C21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | H231 | 179.3° | 179.9° |
| C22 | C21 | C26 | H261 | 178.3° | 180.0° |
| C22 | C21 | N1 | HN11 | 22.9° | 0.1° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C24 | C23 | C22 | H221 | 179.3° | 179.9° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C22 | C23 | C24 | H241 | 180.0° | 180.0° |
| H101 | C10 | C9 | H91 | 0.0° | 0.0° |
| H161 | C16 | C17 | H171 | 0.4° | 0.1° |
| H171 | C17 | C18 | H181 | 0.2° | 0.2° |
| H181 | C18 | C19 | H191 | 0.0° | 0.2° |
| H191 | C19 | C20 | H201 | 0.2° | 0.2° |
| H221 | C22 | C23 | H231 | 0.7° | 0.0° |
| H231 | C23 | C24 | H241 | 0.0° | 0.1° |
| H241 | C24 | C25 | H251 | 0.1° | 0.1° |
| H251 | C25 | C26 | H261 | 1.0° | 0.0° |
| H71 | C7 | H72 | H73 | 119.9° | 120.0° |
