QLF
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 | 1.51Å | |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | 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 | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N13 | C12 | sing | 1.46Å | 1.44Å | |
| C14 | N13 | sing | 1.35Å | 1.45Å | |
| 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 | 1.51Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| N19 | C18 | sing | 1.39Å | 1.48Å | |
| N23 | C18 | sing | 1.33Å | 1.33Å | Aromatic |
| C24 | N23 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.52Å | |
| O25 | C14 | doub | 1.22Å | 1.18Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O26 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.50Å | |
| C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.51Å | 1.55Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| 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 | 119.3° | 120.0° |
| O01 | C02 | O26 | 119.6° | 120.1° |
| C03 | C04 | C05 | 103.7° | 105.2° |
| C04 | C03 | C02 | 112.2° | 110.8° |
| C04 | C03 | C12 | 101.4° | 102.4° |
| C04 | C03 | H031 | 110.8° | 111.0° |
| C03 | C04 | H041 | 110.9° | 110.3° |
| C03 | C04 | H042 | 110.9° | 110.3° |
| C04 | C05 | C06 | 131.0° | 130.4° |
| C04 | C05 | C11 | 108.1° | 109.8° |
| C05 | C04 | H041 | 110.9° | 110.3° |
| C05 | C04 | H042 | 110.9° | 110.4° |
| C05 | C06 | O07 | 119.2° | 120.0° |
| C05 | C06 | C08 | 120.0° | 120.1° |
| C06 | C05 | C11 | 120.8° | 119.8° |
| O07 | C06 | C08 | 120.8° | 119.9° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 119.5° | 119.9° |
| C06 | C08 | H081 | 120.3° | 120.1° |
| C08 | C09 | C10 | 120.4° | 120.0° |
| C09 | C08 | H081 | 120.2° | 120.1° |
| C08 | C09 | H091 | 119.8° | 120.0° |
| C09 | C10 | C11 | 120.1° | 120.3° |
| C09 | C10 | H101 | 120.0° | 119.9° |
| C10 | C09 | H091 | 119.8° | 119.9° |
| C10 | C11 | C12 | 133.5° | 130.3° |
| C10 | C11 | C05 | 119.2° | 119.9° |
| C11 | C10 | H101 | 119.9° | 119.8° |
| C11 | C12 | N13 | 113.8° | 110.3° |
| C11 | C12 | C03 | 104.7° | 105.2° |
| C12 | C11 | C05 | 107.3° | 109.8° |
| C11 | C12 | H121 | 107.3° | 110.3° |
| C12 | N13 | C14 | 118.2° | 120.0° |
| N13 | C12 | C03 | 114.6° | 110.4° |
| N13 | C12 | H121 | 108.4° | 110.2° |
| C12 | N13 | H131 | 120.9° | 120.0° |
| N13 | C14 | C15 | 118.0° | 120.0° |
| N13 | C14 | O25 | 121.2° | 120.0° |
| C14 | N13 | H131 | 120.9° | 120.0° |
| C15 | C16 | C17 | 116.9° | 118.7° |
| C16 | C15 | C14 | 119.8° | 120.6° |
| C16 | C15 | C24 | 120.7° | 118.9° |
| C15 | C16 | H161 | 121.5° | 120.7° |
| C16 | C17 | C18 | 119.8° | 119.3° |
| C16 | C17 | C22 | 119.7° | 118.9° |
| C17 | C16 | H161 | 121.6° | 120.6° |
| C17 | C18 | N19 | 123.5° | 120.6° |
| C17 | C18 | N23 | 120.2° | 120.7° |
| C18 | C17 | C22 | 120.5° | 121.7° |
| N19 | C20 | C21 | 114.0° | 107.9° |
| C20 | N19 | C18 | 114.7° | 119.1° |
| N19 | C20 | H201 | 108.3° | 109.8° |
| N19 | C20 | H202 | 108.3° | 109.8° |
| C20 | N19 | H191 | 108.2° | 120.4° |
| C20 | C21 | C22 | 112.8° | 108.8° |
| C21 | C20 | H201 | 108.3° | 109.8° |
| C21 | C20 | H202 | 108.3° | 109.8° |
| C20 | C21 | H212 | 108.6° | 109.6° |
| C20 | C21 | H211 | 108.6° | 109.6° |
| C21 | C22 | C17 | 110.8° | 110.4° |
| C22 | C21 | H212 | 108.6° | 109.6° |
| C22 | C21 | H211 | 108.6° | 109.7° |
| C21 | C22 | H221 | 109.1° | 109.3° |
| C21 | C22 | H222 | 109.1° | 109.3° |
| N19 | C18 | N23 | 116.2° | 118.7° |
| C18 | N19 | H191 | 108.1° | 120.5° |
| C18 | N23 | C24 | 122.7° | 121.9° |
| N23 | C24 | C15 | 119.7° | 120.4° |
| N23 | C24 | H241 | 120.1° | 119.8° |
| C15 | C14 | O25 | 120.8° | 120.0° |
| C14 | C15 | C24 | 119.5° | 120.5° |
| C03 | C02 | O26 | 121.1° | 119.9° |
| C02 | C03 | C12 | 110.3° | 110.8° |
| C02 | C03 | H031 | 110.7° | 110.8° |
| C02 | O26 | H1 | 109.5° | 117.0° |
| C03 | C12 | H121 | 107.8° | 110.3° |
| C12 | C03 | H031 | 111.1° | 110.9° |
| C15 | C24 | H241 | 120.2° | 119.8° |
| C17 | C22 | H221 | 109.1° | 109.3° |
| C17 | C22 | H222 | 109.1° | 109.3° |
| H201 | C20 | H202 | 109.5° | 109.8° |
| H041 | C04 | H042 | 109.5° | 110.3° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 178.3° | 16.5° |
| O01 | C02 | C03 | O26 | 179.0° | 179.9° |
| O01 | C02 | C03 | C12 | 69.4° | 96.4° |
| O01 | C02 | C03 | H031 | 54.0° | 140.1° |
| O01 | C02 | O26 | H1 | 0.0° | 0.1° |
| C03 | C04 | C05 | H041 | 119.1° | 118.9° |
| C03 | C04 | C05 | H042 | 119.1° | 119.0° |
| C03 | C04 | C05 | C06 | 157.3° | 162.8° |
| C04 | C03 | C12 | C11 | 37.3° | 26.3° |
| C04 | C03 | C12 | N13 | 162.6° | 145.3° |
| C04 | C03 | C02 | C12 | 112.3° | 112.9° |
| C04 | C03 | C02 | H031 | 124.4° | 123.6° |
| C04 | C03 | C02 | O26 | 2.7° | 163.4° |
| C04 | C03 | C12 | H031 | 117.8° | 118.4° |
| C03 | C04 | C05 | C11 | 21.0° | 17.2° |
| C04 | C03 | C12 | H121 | 76.6° | 92.6° |
| C03 | C04 | H041 | H042 | 122.7° | 122.1° |
| C04 | C05 | C06 | C11 | 178.1° | 180.0° |
| C04 | C05 | C06 | O07 | 1.8° | 0.0° |
| C04 | C05 | C06 | C08 | 179.0° | 180.0° |
| C04 | C05 | C11 | C10 | 179.7° | 180.0° |
| C04 | C05 | C11 | C12 | 2.5° | 0.0° |
| C05 | C04 | C03 | C02 | 82.3° | 91.9° |
| C05 | C04 | C03 | C12 | 35.4° | 26.3° |
| C05 | C04 | C03 | H031 | 153.5° | 144.6° |
| C05 | C04 | H041 | H042 | 122.7° | 122.2° |
| C05 | C06 | O07 | C08 | 179.2° | 180.0° |
| C05 | C06 | C08 | C09 | 0.3° | 0.1° |
| C06 | C05 | C11 | C10 | 1.2° | 0.0° |
| C06 | C05 | C11 | C12 | 179.0° | 180.0° |
| C06 | C05 | C04 | H041 | 83.6° | 78.3° |
| C06 | C05 | C04 | H042 | 38.2° | 43.9° |
| C05 | C06 | C08 | H081 | 179.7° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 90.0° |
| O07 | C06 | C08 | C09 | 179.6° | 180.0° |
| O07 | C06 | C05 | C11 | 179.9° | 180.0° |
| O07 | C06 | C08 | H081 | 0.4° | 0.0° |
| C06 | C08 | C09 | H081 | 180.0° | 179.9° |
| C06 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C06 | C05 | C11 | 0.9° | 0.0° |
| C06 | C08 | C09 | H091 | 179.8° | 180.0° |
| C08 | C06 | O07 | H071 | 0.7° | 90.1° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.6° | 0.1° |
| C08 | C09 | C10 | H101 | 179.4° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 178.2° | 180.0° |
| C09 | C10 | C11 | C05 | 1.1° | 0.0° |
| C10 | C09 | C08 | H081 | 179.8° | 180.0° |
| C10 | C11 | C12 | C05 | 177.4° | 180.0° |
| C10 | C11 | C12 | N13 | 31.4° | 43.8° |
| C10 | C11 | C12 | C03 | 157.2° | 162.8° |
| C10 | C11 | C12 | H121 | 88.5° | 78.3° |
| C11 | C10 | C09 | H091 | 179.4° | 180.0° |
| C11 | C12 | N13 | C03 | 120.4° | 115.9° |
| C11 | C12 | N13 | H121 | 119.2° | 122.1° |
| C11 | C12 | N13 | C14 | 84.3° | 152.3° |
| C11 | C12 | C03 | C02 | 81.7° | 91.9° |
| C11 | C12 | C03 | H121 | 113.9° | 118.9° |
| C12 | C11 | C10 | H101 | 1.8° | 0.1° |
| C11 | C12 | C03 | H031 | 155.2° | 144.7° |
| C11 | C12 | N13 | H131 | 95.7° | 27.7° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 179.2° | 180.0° |
| C12 | N13 | C14 | O25 | 1.5° | 0.1° |
| N13 | C12 | C03 | C02 | 43.6° | 27.1° |
| N13 | C12 | C03 | H121 | 120.7° | 122.1° |
| N13 | C12 | C11 | C05 | 151.3° | 136.2° |
| N13 | C12 | C03 | H031 | 79.5° | 96.3° |
| N13 | C14 | C15 | C16 | 11.4° | 180.0° |
| N13 | C14 | C15 | O25 | 177.7° | 179.9° |
| C14 | N13 | C12 | C03 | 155.3° | 91.8° |
| N13 | C14 | C15 | C24 | 167.0° | 0.1° |
| C14 | N13 | C12 | H121 | 34.9° | 30.3° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C24 | N23 | 0.5° | 0.3° |
| C16 | C15 | C14 | C24 | 178.4° | 179.9° |
| C16 | C15 | C14 | O25 | 170.9° | 0.1° |
| C15 | C16 | C17 | C22 | 179.2° | 179.7° |
| C16 | C15 | C24 | H241 | 179.5° | 179.9° |
| C16 | C17 | C18 | C22 | 179.3° | 179.8° |
| C16 | C17 | C22 | C21 | 163.4° | 159.9° |
| C16 | C17 | C18 | N19 | 179.5° | 179.6° |
| C16 | C17 | C18 | N23 | 0.6° | 0.0° |
| C17 | C16 | C15 | C14 | 179.0° | 179.7° |
| C17 | C16 | C15 | C24 | 0.7° | 0.2° |
| C16 | C17 | C22 | H221 | 43.2° | 79.8° |
| C16 | C17 | C22 | H222 | 76.4° | 39.6° |
| C17 | C18 | N19 | C20 | 10.6° | 14.0° |
| C18 | C17 | C22 | C21 | 15.9° | 20.4° |
| C17 | C18 | N19 | N23 | 178.9° | 179.7° |
| C17 | C18 | N23 | C24 | 0.8° | 0.1° |
| C18 | C17 | C16 | H161 | 179.9° | 179.8° |
| C18 | C17 | C22 | H221 | 136.1° | 99.9° |
| C18 | C17 | C22 | H222 | 104.3° | 140.6° |
| C17 | C18 | N19 | H191 | 131.3° | 166.0° |
| N19 | C20 | C21 | H201 | 120.6° | 119.6° |
| N19 | C20 | C21 | H202 | 120.7° | 119.6° |
| N19 | C20 | C21 | C22 | 58.2° | 63.2° |
| C20 | N19 | C18 | H191 | 120.8° | 180.0° |
| C20 | N19 | C18 | N23 | 168.3° | 166.3° |
| N19 | C20 | H201 | H202 | 118.0° | 120.8° |
| N19 | C20 | C21 | H212 | 62.3° | 56.7° |
| N19 | C20 | C21 | H211 | 178.7° | 176.9° |
| C20 | C21 | C22 | H212 | 120.5° | 119.8° |
| C20 | C21 | C22 | H211 | 120.5° | 119.9° |
| C21 | C20 | N19 | C18 | 39.5° | 45.2° |
| C20 | C21 | C22 | C17 | 43.8° | 50.9° |
| C21 | C20 | H201 | H202 | 118.0° | 120.8° |
| C20 | C21 | H212 | H211 | 118.5° | 120.3° |
| C20 | C21 | C22 | H221 | 164.0° | 69.4° |
| C20 | C21 | C22 | H222 | 76.4° | 171.1° |
| C21 | C20 | N19 | H191 | 160.2° | 134.8° |
| C21 | C22 | C17 | H221 | 120.2° | 120.3° |
| C21 | C22 | C17 | H222 | 120.2° | 120.3° |
| C22 | C21 | C20 | H201 | 178.8° | 56.4° |
| C22 | C21 | C20 | H202 | 62.5° | 177.3° |
| C22 | C21 | H212 | H211 | 118.4° | 120.4° |
| C21 | C22 | H221 | H222 | 119.4° | 119.6° |
| N19 | C18 | N23 | C24 | 179.7° | 179.5° |
| N19 | C18 | C17 | C22 | 1.2° | 0.6° |
| C18 | N19 | C20 | H201 | 160.1° | 74.4° |
| C18 | N19 | C20 | H202 | 81.2° | 164.8° |
| C18 | N23 | C24 | C15 | 0.2° | 0.3° |
| N23 | C18 | C17 | C22 | 179.9° | 179.7° |
| C18 | N23 | C24 | H241 | 179.8° | 179.9° |
| N23 | C18 | N19 | H191 | 47.6° | 13.7° |
| N23 | C24 | C15 | C14 | 178.9° | 179.6° |
| N23 | C24 | C15 | H241 | 180.0° | 179.6° |
| C14 | C15 | C16 | H161 | 1.0° | 0.1° |
| C14 | C15 | C24 | H241 | 1.1° | 0.0° |
| C15 | C14 | N13 | H131 | 0.9° | 0.1° |
| O25 | C14 | C15 | C24 | 10.7° | 180.0° |
| O25 | C14 | N13 | H131 | 178.5° | 180.0° |
| C02 | C03 | C12 | H031 | 123.1° | 123.4° |
| C02 | C03 | C12 | H121 | 164.3° | 149.2° |
| C02 | C03 | C04 | H041 | 158.7° | 149.2° |
| C02 | C03 | C04 | H042 | 36.8° | 27.2° |
| C03 | C02 | O26 | H1 | 178.9° | 180.0° |
| O26 | C02 | C03 | C12 | 109.6° | 83.7° |
| O26 | C02 | C03 | H031 | 127.1° | 39.8° |
| C03 | C12 | C11 | C05 | 25.5° | 17.2° |
| C12 | C03 | C04 | H041 | 83.6° | 92.6° |
| C12 | C03 | C04 | H042 | 154.5° | 145.3° |
| C03 | C12 | N13 | H131 | 24.7° | 88.2° |
| C05 | C11 | C12 | H121 | 88.8° | 101.7° |
| C05 | C11 | C10 | H101 | 178.9° | 179.9° |
| C11 | C05 | C04 | H041 | 98.1° | 101.7° |
| C11 | C05 | C04 | H042 | 140.1° | 136.1° |
| C24 | C15 | C16 | H161 | 179.3° | 180.0° |
| C22 | C17 | C16 | H161 | 0.8° | 0.1° |
| C17 | C22 | C21 | H212 | 76.7° | 69.0° |
| C17 | C22 | C21 | H211 | 164.3° | 170.8° |
| C17 | C22 | H221 | H222 | 119.4° | 119.5° |
| H121 | C12 | C03 | H031 | 41.2° | 25.8° |
| H121 | C12 | N13 | H131 | 145.0° | 149.8° |
| H101 | C10 | C09 | H091 | 0.6° | 0.0° |
| H201 | C20 | C21 | H212 | 58.3° | 176.3° |
| H201 | C20 | C21 | H211 | 60.7° | 63.5° |
| H201 | C20 | N19 | H191 | 79.1° | 105.6° |
| H202 | C20 | C21 | H212 | 177.0° | 62.9° |
| H202 | C20 | C21 | H211 | 58.0° | 57.3° |
| H202 | C20 | N19 | H191 | 39.6° | 15.2° |
| H031 | C03 | C04 | H041 | 34.4° | 25.7° |
| H031 | C03 | C04 | H042 | 87.4° | 96.3° |
| H081 | C08 | C09 | H091 | 0.2° | 0.1° |
| H212 | C21 | C22 | H221 | 43.5° | 170.8° |
| H212 | C21 | C22 | H222 | 163.1° | 51.3° |
| H211 | C21 | C22 | H221 | 75.5° | 50.5° |
| H211 | C21 | C22 | H222 | 44.1° | 69.0° |
