QLU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C04 | C03 | sing | 1.54Å | 1.50Å | |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.40Å | |
| C08 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| N13 | C12 | sing | 1.47Å | 1.44Å | |
| C14 | N13 | sing | 1.35Å | 1.47Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.37Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| N19 | C18 | sing | 1.39Å | 1.48Å | |
| N23 | C18 | sing | 1.33Å | 1.33Å | Aromatic |
| C24 | N23 | doub | 1.32Å | 1.31Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.52Å | |
| O25 | C14 | doub | 1.22Å | 1.18Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O26 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.53Å | |
| C05 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.51Å | 1.54Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.6° | 120.0° |
| O01 | C02 | O26 | 119.9° | 120.0° |
| C03 | C04 | C05 | 107.4° | 105.2° |
| C04 | C03 | C02 | 112.4° | 110.8° |
| C04 | C03 | C12 | 107.4° | 102.4° |
| C04 | C03 | H031 | 108.7° | 111.0° |
| C03 | C04 | H042 | 110.0° | 110.3° |
| C03 | C04 | H041 | 110.0° | 110.4° |
| C04 | C05 | C06 | 132.0° | 130.4° |
| C04 | C05 | C11 | 109.0° | 109.7° |
| C05 | C04 | H042 | 110.0° | 110.3° |
| C05 | C04 | H041 | 110.0° | 110.3° |
| C05 | C06 | O07 | 121.2° | 120.0° |
| C05 | C06 | C08 | 120.0° | 120.1° |
| C06 | C05 | C11 | 119.0° | 119.8° |
| O07 | C06 | C08 | 118.8° | 119.9° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 120.1° | 119.9° |
| C06 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.1° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | C11 | 120.4° | 120.4° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | H101 | 119.8° | 119.9° |
| C10 | C11 | C12 | 129.2° | 130.4° |
| C10 | C11 | C05 | 120.5° | 119.9° |
| C11 | C10 | H101 | 119.8° | 119.8° |
| C11 | C12 | N13 | 110.6° | 110.3° |
| C11 | C12 | C03 | 105.6° | 105.2° |
| C12 | C11 | C05 | 110.2° | 109.7° |
| C11 | C12 | H121 | 105.1° | 110.3° |
| C12 | N13 | C14 | 113.0° | 120.0° |
| N13 | C12 | C03 | 122.5° | 110.3° |
| N13 | C12 | H121 | 106.3° | 110.3° |
| C12 | N13 | H131 | 123.5° | 120.0° |
| N13 | C14 | C15 | 124.7° | 120.0° |
| N13 | C14 | O25 | 119.0° | 120.0° |
| C14 | N13 | H131 | 123.5° | 120.0° |
| C15 | C16 | C17 | 116.6° | 118.7° |
| C16 | C15 | C14 | 121.5° | 120.6° |
| C16 | C15 | C24 | 120.2° | 118.9° |
| C15 | C16 | H161 | 121.7° | 120.6° |
| C16 | C17 | C18 | 120.4° | 119.3° |
| C16 | C17 | C22 | 118.9° | 119.0° |
| C17 | C16 | H161 | 121.7° | 120.7° |
| C17 | C18 | N19 | 122.9° | 120.6° |
| C17 | C18 | N23 | 120.3° | 120.8° |
| C18 | C17 | C22 | 120.7° | 121.7° |
| N19 | C20 | C21 | 113.9° | 107.9° |
| C20 | N19 | C18 | 115.9° | 119.1° |
| N19 | C20 | H201 | 108.4° | 109.8° |
| N19 | C20 | H202 | 108.3° | 109.8° |
| C20 | N19 | H191 | 107.8° | 120.5° |
| C20 | C21 | C22 | 112.9° | 108.7° |
| C21 | C20 | H201 | 108.3° | 109.7° |
| C21 | C20 | H202 | 108.3° | 109.8° |
| C20 | C21 | H212 | 108.6° | 109.6° |
| C20 | C21 | H211 | 108.6° | 109.6° |
| C21 | C22 | C17 | 111.3° | 110.4° |
| C22 | C21 | H212 | 108.6° | 109.6° |
| C22 | C21 | H211 | 108.6° | 109.7° |
| C21 | C22 | H221 | 109.0° | 109.3° |
| C21 | C22 | H222 | 109.0° | 109.3° |
| N19 | C18 | N23 | 116.8° | 118.7° |
| C18 | N19 | H191 | 107.9° | 120.4° |
| C18 | N23 | C24 | 121.7° | 121.9° |
| N23 | C24 | C15 | 120.8° | 120.5° |
| N23 | C24 | H241 | 119.6° | 119.8° |
| C15 | C14 | O25 | 116.3° | 120.0° |
| C14 | C15 | C24 | 118.3° | 120.5° |
| C03 | C02 | O26 | 120.5° | 120.0° |
| C02 | C03 | C12 | 111.8° | 110.8° |
| C02 | C03 | H031 | 108.2° | 110.7° |
| C02 | O26 | H1 | 109.5° | 117.0° |
| C12 | C03 | H031 | 108.3° | 110.8° |
| C03 | C12 | H121 | 105.4° | 110.4° |
| C15 | C24 | H241 | 119.6° | 119.8° |
| C17 | C22 | H221 | 109.0° | 109.3° |
| C17 | C22 | H222 | 109.0° | 109.3° |
| H042 | C04 | H041 | 109.5° | 110.2° |
| H201 | C20 | H202 | 109.5° | 109.7° |
| H212 | C21 | H211 | 109.5° | 109.6° |
| H221 | C22 | H222 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 131.4° | 17.7° |
| O01 | C02 | C03 | O26 | 179.9° | 179.7° |
| O01 | C02 | C03 | C12 | 107.8° | 95.3° |
| O01 | C02 | C03 | H031 | 11.4° | 141.3° |
| O01 | C02 | O26 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 119.7° | 119.0° |
| C03 | C04 | C05 | H041 | 119.7° | 119.0° |
| C03 | C04 | C05 | C06 | 175.9° | 162.8° |
| C04 | C03 | C12 | C11 | 5.0° | 26.3° |
| C04 | C03 | C12 | N13 | 122.7° | 92.6° |
| C04 | C03 | C02 | C12 | 120.8° | 113.0° |
| C04 | C03 | C02 | H031 | 120.0° | 123.6° |
| C04 | C03 | C02 | O26 | 48.6° | 162.6° |
| C04 | C03 | C12 | H031 | 117.2° | 118.5° |
| C03 | C04 | C05 | C11 | 5.5° | 17.2° |
| C03 | C04 | H042 | H041 | 121.0° | 122.2° |
| C04 | C03 | C12 | H121 | 115.9° | 145.3° |
| C04 | C05 | C06 | C11 | 178.5° | 180.0° |
| C04 | C05 | C06 | O07 | 1.8° | 0.0° |
| C04 | C05 | C06 | C08 | 179.2° | 180.0° |
| C04 | C05 | C11 | C10 | 179.7° | 180.0° |
| C04 | C05 | C11 | C12 | 2.4° | 0.0° |
| C05 | C04 | C03 | C02 | 129.7° | 144.6° |
| C05 | C04 | C03 | C12 | 6.4° | 26.3° |
| C05 | C04 | C03 | H031 | 110.6° | 92.0° |
| C05 | C04 | H042 | H041 | 120.9° | 122.1° |
| C05 | C06 | O07 | C08 | 179.1° | 180.0° |
| C05 | C06 | C08 | C09 | 0.4° | 0.0° |
| C06 | C05 | C11 | C10 | 1.0° | 0.0° |
| C06 | C05 | C11 | C12 | 178.9° | 180.0° |
| C06 | C05 | C04 | H042 | 64.4° | 78.2° |
| C06 | C05 | C04 | H041 | 56.2° | 43.8° |
| C05 | C06 | C08 | H081 | 179.6° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 90.0° |
| O07 | C06 | C08 | C09 | 179.5° | 180.0° |
| O07 | C06 | C05 | C11 | 179.8° | 180.0° |
| O07 | C06 | C08 | H081 | 0.5° | 0.0° |
| C06 | C08 | C09 | H081 | 180.0° | 180.0° |
| C06 | C08 | C09 | C10 | 0.3° | 0.0° |
| C08 | C06 | C05 | C11 | 0.7° | 0.0° |
| C06 | C08 | C09 | H091 | 179.7° | 180.0° |
| C08 | C06 | O07 | H071 | 0.9° | 90.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.0° |
| C08 | C09 | C10 | H101 | 179.5° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 178.3° | 180.0° |
| C09 | C10 | C11 | C05 | 0.9° | 0.0° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C10 | C11 | C12 | C05 | 177.7° | 180.0° |
| C10 | C11 | C12 | N13 | 49.4° | 78.3° |
| C10 | C11 | C12 | C03 | 176.1° | 162.8° |
| C11 | C10 | C09 | H091 | 179.4° | 180.0° |
| C10 | C11 | C12 | H121 | 64.9° | 43.8° |
| C11 | C12 | N13 | C03 | 125.5° | 115.7° |
| C11 | C12 | N13 | H121 | 113.6° | 122.1° |
| C11 | C12 | N13 | C14 | 77.1° | 92.1° |
| C11 | C12 | C03 | C02 | 128.7° | 144.6° |
| C11 | C12 | C03 | H121 | 111.0° | 118.9° |
| C11 | C12 | C03 | H031 | 112.3° | 92.1° |
| C12 | C11 | C10 | H101 | 1.7° | 0.1° |
| C11 | C12 | N13 | H131 | 103.0° | 87.9° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 178.7° | 180.0° |
| C12 | N13 | C14 | O25 | 0.9° | 0.0° |
| N13 | C12 | C03 | C02 | 1.0° | 25.7° |
| N13 | C12 | C03 | H121 | 121.4° | 122.2° |
| N13 | C12 | C11 | C05 | 132.9° | 101.8° |
| N13 | C12 | C03 | H031 | 120.1° | 149.0° |
| N13 | C14 | C15 | C16 | 8.9° | 179.7° |
| N13 | C14 | C15 | O25 | 177.9° | 179.9° |
| C14 | N13 | C12 | C03 | 157.5° | 152.2° |
| N13 | C14 | C15 | C24 | 169.9° | 0.1° |
| C14 | N13 | C12 | H121 | 36.5° | 30.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | C24 | N23 | 0.2° | 0.4° |
| C16 | C15 | C14 | C24 | 178.9° | 179.8° |
| C16 | C15 | C14 | O25 | 173.2° | 0.2° |
| C15 | C16 | C17 | C22 | 179.8° | 179.8° |
| C16 | C15 | C24 | H241 | 179.8° | 179.8° |
| C16 | C17 | C18 | C22 | 179.9° | 179.9° |
| C16 | C17 | C22 | C21 | 162.8° | 159.9° |
| C16 | C17 | C18 | N19 | 179.4° | 179.7° |
| C16 | C17 | C18 | N23 | 0.1° | 0.2° |
| C17 | C16 | C15 | C14 | 179.3° | 179.9° |
| C17 | C16 | C15 | C24 | 0.4° | 0.2° |
| C16 | C17 | C22 | H221 | 42.5° | 79.8° |
| C16 | C17 | C22 | H222 | 77.0° | 39.6° |
| C17 | C18 | N19 | C20 | 9.3° | 13.9° |
| C18 | C17 | C22 | C21 | 17.3° | 20.2° |
| C17 | C18 | N19 | N23 | 179.2° | 179.9° |
| C17 | C18 | N23 | C24 | 0.4° | 0.4° |
| C18 | C17 | C16 | H161 | 179.7° | 180.0° |
| C18 | C17 | C22 | H221 | 137.6° | 100.1° |
| C18 | C17 | C22 | H222 | 103.0° | 140.6° |
| C17 | C18 | N19 | H191 | 130.2° | 166.0° |
| N19 | C20 | C21 | H201 | 120.7° | 119.6° |
| N19 | C20 | C21 | H202 | 120.6° | 119.7° |
| N19 | C20 | C21 | C22 | 56.0° | 63.1° |
| C20 | N19 | C18 | H191 | 120.9° | 180.0° |
| C20 | N19 | C18 | N23 | 169.9° | 166.2° |
| N19 | C20 | H201 | H202 | 118.0° | 120.8° |
| N19 | C20 | C21 | H212 | 64.5° | 56.6° |
| N19 | C20 | C21 | H211 | 176.5° | 176.9° |
| C20 | C21 | C22 | H212 | 120.5° | 119.8° |
| C20 | C21 | C22 | H211 | 120.5° | 119.9° |
| C21 | C20 | N19 | C18 | 37.0° | 45.2° |
| C20 | C21 | C22 | C17 | 44.1° | 50.8° |
| C21 | C20 | H201 | H202 | 118.0° | 120.8° |
| C20 | C21 | H212 | H211 | 118.4° | 120.3° |
| C20 | C21 | C22 | H221 | 164.3° | 69.5° |
| C20 | C21 | C22 | H222 | 76.2° | 171.1° |
| C21 | C20 | N19 | H191 | 158.0° | 134.8° |
| C21 | C22 | C17 | H221 | 120.3° | 120.3° |
| C21 | C22 | C17 | H222 | 120.3° | 120.3° |
| C22 | C21 | C20 | H201 | 176.7° | 56.5° |
| C22 | C21 | C20 | H202 | 64.7° | 177.2° |
| C22 | C21 | H212 | H211 | 118.4° | 120.4° |
| C21 | C22 | H221 | H222 | 119.1° | 119.6° |
| N19 | C18 | N23 | C24 | 179.6° | 179.4° |
| N19 | C18 | C17 | C22 | 0.6° | 0.4° |
| C18 | N19 | C20 | H201 | 157.7° | 74.4° |
| C18 | N19 | C20 | H202 | 83.6° | 164.9° |
| C18 | N23 | C24 | C15 | 0.2° | 0.6° |
| N23 | C18 | C17 | C22 | 179.8° | 179.7° |
| C18 | N23 | C24 | H241 | 179.8° | 179.6° |
| N23 | C18 | N19 | H191 | 49.0° | 13.8° |
| N23 | C24 | C15 | C14 | 179.1° | 179.8° |
| N23 | C24 | C15 | H241 | 180.0° | 179.8° |
| C14 | C15 | C16 | H161 | 0.7° | 0.1° |
| C14 | C15 | C24 | H241 | 0.9° | 0.0° |
| C15 | C14 | N13 | H131 | 1.2° | 0.0° |
| O25 | C14 | C15 | C24 | 7.9° | 180.0° |
| O25 | C14 | N13 | H131 | 179.1° | 180.0° |
| C02 | C03 | C12 | H031 | 119.1° | 123.3° |
| C02 | C03 | C04 | H042 | 10.0° | 25.7° |
| C02 | C03 | C04 | H041 | 110.6° | 96.4° |
| C02 | C03 | C12 | H121 | 120.3° | 96.5° |
| C03 | C02 | O26 | H1 | 179.9° | 179.7° |
| O26 | C02 | C03 | C12 | 72.2° | 84.4° |
| O26 | C02 | C03 | H031 | 168.7° | 39.0° |
| C03 | C12 | C11 | C05 | 1.6° | 17.2° |
| C12 | C03 | C04 | H042 | 113.3° | 92.6° |
| C12 | C03 | C04 | H041 | 126.0° | 145.3° |
| C03 | C12 | N13 | H131 | 22.5° | 27.8° |
| C11 | C05 | C04 | H042 | 114.2° | 101.8° |
| C11 | C05 | C04 | H041 | 125.2° | 136.2° |
| C05 | C11 | C10 | H101 | 179.1° | 179.9° |
| C05 | C11 | C12 | H121 | 112.8° | 136.2° |
| C24 | C15 | C16 | H161 | 179.6° | 179.8° |
| C22 | C17 | C16 | H161 | 0.2° | 0.2° |
| C17 | C22 | C21 | H212 | 76.4° | 69.0° |
| C17 | C22 | C21 | H211 | 164.6° | 170.7° |
| C17 | C22 | H221 | H222 | 119.2° | 119.5° |
| H031 | C03 | C04 | H042 | 129.7° | 149.1° |
| H031 | C03 | C04 | H041 | 9.1° | 27.0° |
| H031 | C03 | C12 | H121 | 1.3° | 26.8° |
| H081 | C08 | C09 | H091 | 0.3° | 0.0° |
| H091 | C09 | C10 | H101 | 0.6° | 0.1° |
| H121 | C12 | N13 | H131 | 143.5° | 150.0° |
| H201 | C20 | C21 | H212 | 56.1° | 176.2° |
| H201 | C20 | C21 | H211 | 62.8° | 63.5° |
| H201 | C20 | N19 | H191 | 81.4° | 105.6° |
| H202 | C20 | C21 | H212 | 174.8° | 63.0° |
| H202 | C20 | C21 | H211 | 55.8° | 57.3° |
| H202 | C20 | N19 | H191 | 37.3° | 15.1° |
| H212 | C21 | C22 | H221 | 43.8° | 170.7° |
| H212 | C21 | C22 | H222 | 163.3° | 51.3° |
| H211 | C21 | C22 | H221 | 75.2° | 50.4° |
| H211 | C21 | C22 | H222 | 44.3° | 69.0° |
