QKL
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 | 1.49Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N08 | C07 | sing | 1.47Å | 1.43Å | |
| C09 | N08 | sing | 1.35Å | 1.47Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.45Å | |
| C17 | N16 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| N16 | C15 | sing | 1.35Å | 1.45Å | |
| O20 | C15 | doub | 1.22Å | 1.19Å | |
| N14 | C13 | sing | 1.39Å | 1.45Å | |
| C21 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.54Å | |
| O23 | C09 | doub | 1.22Å | 1.19Å | |
| C07 | C06 | sing | 1.51Å | 1.54Å | |
| C24 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O28 | C02 | sing | 1.34Å | 1.27Å | |
| C03 | C07 | sing | 1.54Å | 1.51Å | |
| C05 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | 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 | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O28 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.6° | 120.0° |
| O01 | C02 | O28 | 119.7° | 120.0° |
| C03 | C04 | C05 | 103.9° | 105.2° |
| C04 | C03 | C02 | 111.0° | 110.8° |
| C04 | C03 | C07 | 104.2° | 102.4° |
| C04 | C03 | H031 | 111.1° | 111.0° |
| C03 | C04 | H042 | 110.8° | 110.3° |
| C03 | C04 | H041 | 110.8° | 110.3° |
| C04 | C05 | C06 | 109.9° | 109.8° |
| C04 | C05 | C27 | 129.8° | 130.4° |
| C05 | C04 | H042 | 110.8° | 110.3° |
| C05 | C04 | H041 | 110.8° | 110.4° |
| C05 | C06 | C07 | 107.3° | 109.8° |
| C05 | C06 | C24 | 120.2° | 119.8° |
| C06 | C05 | C27 | 120.4° | 119.9° |
| C07 | N08 | C09 | 123.6° | 120.0° |
| N08 | C07 | C06 | 116.6° | 110.3° |
| N08 | C07 | C03 | 106.1° | 110.3° |
| N08 | C07 | H071 | 110.8° | 110.3° |
| C07 | N08 | H081 | 118.2° | 120.0° |
| N08 | C09 | C10 | 116.5° | 120.0° |
| N08 | C09 | O23 | 122.4° | 120.0° |
| C09 | N08 | H081 | 118.2° | 120.0° |
| C10 | C11 | C12 | 119.5° | 119.9° |
| C11 | C10 | C09 | 119.1° | 120.1° |
| C11 | C10 | C22 | 120.6° | 119.9° |
| C10 | C11 | H111 | 120.2° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.1° |
| C11 | C12 | H121 | 120.3° | 120.0° |
| C12 | C11 | H111 | 120.2° | 120.0° |
| C12 | C13 | N14 | 115.4° | 120.0° |
| C12 | C13 | C21 | 121.7° | 120.1° |
| C13 | C12 | H121 | 120.3° | 119.9° |
| N14 | C15 | N16 | 113.0° | 120.0° |
| N14 | C15 | O20 | 124.6° | 119.9° |
| C15 | N14 | C13 | 124.6° | 120.0° |
| C15 | N14 | H141 | 117.7° | 120.0° |
| N16 | C17 | C18 | 114.5° | 117.5° |
| C17 | N16 | C15 | 120.8° | 120.0° |
| N16 | C17 | C19 | 113.8° | 117.5° |
| N16 | C17 | H171 | 119.3° | 115.5° |
| C17 | N16 | H161 | 119.6° | 120.0° |
| C17 | C18 | C19 | 60.1° | 60.0° |
| C18 | C17 | C19 | 60.0° | 60.0° |
| C17 | C18 | H181 | 120.0° | 117.5° |
| C17 | C18 | H182 | 120.0° | 117.5° |
| C18 | C17 | H171 | 117.7° | 117.5° |
| C18 | C19 | C17 | 59.9° | 60.0° |
| C19 | C18 | H181 | 120.0° | 117.5° |
| C19 | C18 | H182 | 120.0° | 117.5° |
| C18 | C19 | H191 | 120.0° | 117.5° |
| C18 | C19 | H192 | 120.0° | 117.5° |
| N16 | C15 | O20 | 122.3° | 120.0° |
| C15 | N16 | H161 | 119.6° | 120.0° |
| N14 | C13 | C21 | 122.8° | 119.9° |
| C13 | N14 | H141 | 117.7° | 120.0° |
| C13 | C21 | C22 | 118.6° | 120.1° |
| C13 | C21 | H211 | 120.7° | 120.0° |
| C21 | C22 | C10 | 120.1° | 119.9° |
| C22 | C21 | H211 | 120.7° | 119.9° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C10 | C09 | O23 | 121.0° | 120.0° |
| C09 | C10 | C22 | 120.3° | 120.1° |
| C07 | C06 | C24 | 132.5° | 130.4° |
| C06 | C07 | C03 | 104.3° | 105.2° |
| C06 | C07 | H071 | 109.1° | 110.3° |
| C06 | C24 | C25 | 119.4° | 120.2° |
| C06 | C24 | H241 | 120.3° | 119.9° |
| C24 | C25 | C26 | 119.7° | 120.0° |
| C25 | C24 | H241 | 120.3° | 119.9° |
| C24 | C25 | H251 | 120.1° | 120.0° |
| C25 | C26 | C27 | 121.3° | 119.9° |
| C26 | C25 | H251 | 120.2° | 120.0° |
| C25 | C26 | H261 | 119.3° | 120.0° |
| C26 | C27 | C05 | 118.9° | 120.2° |
| C27 | C26 | H261 | 119.4° | 120.1° |
| C26 | C27 | H271 | 120.5° | 119.9° |
| C03 | C02 | O28 | 119.6° | 120.0° |
| C02 | C03 | C07 | 108.8° | 110.8° |
| C02 | C03 | H031 | 110.7° | 110.8° |
| C02 | O28 | H1 | 109.5° | 117.0° |
| C07 | C03 | H031 | 110.9° | 110.8° |
| C03 | C07 | H071 | 109.6° | 110.3° |
| C05 | C27 | H271 | 120.5° | 119.9° |
| C10 | C22 | H221 | 119.9° | 120.1° |
| C19 | C17 | H171 | 117.7° | 117.6° |
| C17 | C19 | H191 | 120.0° | 117.6° |
| C17 | C19 | H192 | 120.0° | 117.5° |
| H181 | C18 | H182 | 109.5° | 115.5° |
| H191 | C19 | H192 | 109.5° | 115.5° |
| H042 | C04 | H041 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 118.0° | 113.0° |
| O01 | C02 | C03 | O28 | 179.4° | 180.0° |
| O01 | C02 | C03 | C07 | 127.9° | 0.0° |
| O01 | C02 | C03 | H031 | 5.9° | 123.3° |
| O01 | C02 | O28 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 119.1° | 118.9° |
| C03 | C04 | C05 | H041 | 119.1° | 118.9° |
| C03 | C04 | C05 | C06 | 19.2° | 17.2° |
| C04 | C03 | C07 | N08 | 154.9° | 92.6° |
| C04 | C03 | C07 | C06 | 31.3° | 26.3° |
| C04 | C03 | C02 | C07 | 114.0° | 113.0° |
| C04 | C03 | C02 | H031 | 123.9° | 123.7° |
| C04 | C03 | C02 | O28 | 62.6° | 67.0° |
| C04 | C03 | C07 | H031 | 119.6° | 118.4° |
| C03 | C04 | C05 | C27 | 160.8° | 162.8° |
| C03 | C04 | H042 | H041 | 122.6° | 122.1° |
| C04 | C03 | C07 | H071 | 85.4° | 145.3° |
| C04 | C05 | C06 | C27 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.5° | 0.1° |
| C04 | C05 | C06 | C24 | 179.5° | 180.0° |
| C04 | C05 | C27 | C26 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 147.6° | 91.8° |
| C05 | C04 | C03 | C07 | 30.7° | 26.4° |
| C05 | C04 | C03 | H031 | 88.7° | 144.6° |
| C05 | C04 | H042 | H041 | 122.5° | 122.2° |
| C04 | C05 | C27 | H271 | 0.1° | 0.0° |
| C05 | C06 | C07 | N08 | 136.4° | 101.8° |
| C05 | C06 | C07 | C24 | 178.8° | 179.9° |
| C05 | C06 | C24 | C25 | 0.6° | 0.1° |
| C06 | C05 | C27 | C26 | 0.1° | 0.0° |
| C05 | C06 | C07 | C03 | 19.8° | 17.1° |
| C06 | C05 | C04 | H042 | 138.3° | 101.7° |
| C06 | C05 | C04 | H041 | 99.9° | 136.2° |
| C05 | C06 | C07 | H071 | 97.2° | 136.1° |
| C05 | C06 | C24 | H241 | 179.4° | 179.9° |
| C06 | C05 | C27 | H271 | 179.9° | 179.9° |
| C07 | N08 | C09 | H081 | 180.0° | 180.0° |
| C07 | N08 | C09 | C10 | 178.0° | 180.0° |
| C07 | N08 | C09 | O23 | 0.3° | 0.0° |
| N08 | C07 | C06 | C03 | 116.6° | 118.9° |
| N08 | C07 | C06 | H071 | 126.4° | 122.1° |
| N08 | C07 | C06 | C24 | 44.8° | 78.3° |
| N08 | C07 | C03 | C02 | 86.7° | 149.2° |
| N08 | C07 | C03 | H071 | 119.6° | 122.1° |
| N08 | C07 | C03 | H031 | 35.3° | 25.9° |
| N08 | C09 | C10 | C11 | 0.5° | 180.0° |
| N08 | C09 | C10 | O23 | 178.4° | 180.0° |
| C09 | N08 | C07 | C06 | 65.2° | 89.2° |
| C09 | N08 | C07 | C03 | 179.2° | 155.0° |
| N08 | C09 | C10 | C22 | 177.4° | 0.1° |
| C09 | N08 | C07 | H071 | 60.3° | 32.9° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C22 | C21 | 0.9° | 0.1° |
| C11 | C10 | C09 | C22 | 177.9° | 179.9° |
| C11 | C10 | C09 | O23 | 178.8° | 0.0° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C11 | C10 | C22 | H221 | 179.1° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 178.1° | 179.7° |
| C11 | C12 | C13 | C21 | 1.6° | 0.0° |
| C12 | C11 | C10 | C09 | 179.1° | 180.0° |
| C12 | C11 | C10 | C22 | 1.2° | 0.1° |
| C12 | C13 | N14 | C15 | 176.2° | 146.6° |
| C12 | C13 | N14 | C21 | 176.4° | 179.7° |
| C12 | C13 | C21 | C22 | 1.9° | 0.0° |
| C13 | C12 | C11 | H111 | 180.0° | 179.9° |
| C12 | C13 | C21 | H211 | 178.2° | 180.0° |
| C12 | C13 | N14 | H141 | 3.8° | 33.5° |
| N14 | C15 | N16 | C17 | 179.5° | 180.0° |
| N14 | C15 | N16 | O20 | 179.0° | 179.9° |
| C15 | N14 | C13 | H141 | 180.0° | 180.0° |
| C15 | N14 | C13 | C21 | 0.3° | 33.7° |
| N14 | C15 | N16 | H161 | 0.4° | 0.1° |
| N16 | C17 | C18 | C19 | 104.4° | 107.5° |
| N16 | C17 | C18 | H171 | 148.0° | 144.9° |
| C17 | N16 | C15 | H161 | 180.0° | 179.9° |
| C17 | N16 | C15 | O20 | 0.6° | 0.1° |
| N16 | C17 | C19 | H171 | 146.7° | 145.1° |
| N16 | C17 | C18 | H181 | 5.1° | 0.0° |
| N16 | C17 | C18 | H182 | 146.1° | 145.0° |
| N16 | C17 | C19 | H191 | 3.8° | 0.0° |
| N16 | C17 | C19 | H192 | 144.9° | 145.0° |
| C17 | C18 | C19 | H181 | 109.5° | 107.5° |
| C17 | C18 | C19 | H182 | 109.5° | 107.5° |
| C18 | C17 | N16 | C15 | 146.2° | 155.1° |
| C18 | C17 | C19 | H171 | 107.7° | 107.5° |
| C17 | C18 | H181 | H182 | 144.7° | 145.7° |
| C17 | C18 | C19 | H191 | 109.4° | 107.5° |
| C17 | C18 | C19 | H192 | 109.4° | 107.5° |
| C18 | C17 | N16 | H161 | 33.8° | 25.0° |
| C19 | C18 | H181 | H182 | 144.7° | 145.7° |
| C18 | C19 | H191 | H192 | 144.8° | 145.7° |
| N16 | C15 | N14 | C13 | 177.9° | 174.7° |
| C15 | N16 | C17 | C19 | 79.8° | 136.4° |
| C15 | N16 | C17 | H171 | 66.3° | 9.4° |
| N16 | C15 | N14 | H141 | 2.1° | 5.2° |
| O20 | C15 | N14 | C13 | 3.1° | 5.3° |
| O20 | C15 | N14 | H141 | 176.8° | 174.7° |
| O20 | C15 | N16 | H161 | 179.4° | 180.0° |
| N14 | C13 | C21 | C22 | 178.1° | 179.7° |
| N14 | C13 | C12 | H121 | 1.9° | 0.3° |
| N14 | C13 | C21 | H211 | 1.9° | 0.3° |
| C13 | C21 | C22 | H211 | 180.0° | 180.0° |
| C13 | C21 | C22 | C10 | 0.6° | 0.0° |
| C21 | C13 | C12 | H121 | 178.4° | 180.0° |
| C13 | C21 | C22 | H221 | 179.4° | 180.0° |
| C21 | C13 | N14 | H141 | 179.7° | 146.2° |
| C21 | C22 | C10 | C09 | 178.8° | 180.0° |
| C21 | C22 | C10 | H221 | 180.0° | 179.9° |
| C09 | C10 | C11 | H111 | 0.9° | 0.1° |
| C09 | C10 | C22 | H221 | 1.2° | 0.1° |
| C10 | C09 | N08 | H081 | 2.0° | 0.0° |
| O23 | C09 | C10 | C22 | 0.9° | 180.0° |
| O23 | C09 | N08 | H081 | 179.7° | 180.0° |
| C07 | C06 | C24 | C25 | 179.3° | 179.9° |
| C06 | C07 | C03 | C02 | 149.7° | 91.9° |
| C06 | C07 | C03 | H071 | 116.7° | 119.0° |
| C07 | C06 | C05 | C27 | 179.5° | 180.0° |
| C06 | C07 | C03 | H031 | 88.4° | 144.8° |
| C07 | C06 | C24 | H241 | 0.7° | 0.0° |
| C06 | C07 | N08 | H081 | 114.8° | 90.8° |
| C06 | C24 | C25 | H241 | 180.0° | 179.9° |
| C06 | C24 | C25 | C26 | 0.3° | 0.1° |
| C24 | C06 | C07 | C03 | 161.4° | 162.8° |
| C24 | C06 | C05 | C27 | 0.5° | 0.0° |
| C24 | C06 | C07 | H071 | 81.6° | 43.8° |
| C06 | C24 | C25 | H251 | 179.7° | 180.0° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C24 | C25 | C26 | H261 | 179.9° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C25 | C26 | C27 | C05 | 0.2° | 0.0° |
| C26 | C25 | C24 | H241 | 179.6° | 180.0° |
| C25 | C26 | C27 | H271 | 179.8° | 180.0° |
| C26 | C27 | C05 | H271 | 180.0° | 180.0° |
| C27 | C26 | C25 | H251 | 179.9° | 180.0° |
| C02 | C03 | C07 | H031 | 121.9° | 123.3° |
| C02 | C03 | C04 | H042 | 93.2° | 149.3° |
| C02 | C03 | C04 | H041 | 28.5° | 27.1° |
| C02 | C03 | C07 | H071 | 33.0° | 27.1° |
| C03 | C02 | O28 | H1 | 179.4° | 180.0° |
| O28 | C02 | C03 | C07 | 51.4° | 180.0° |
| O28 | C02 | C03 | H031 | 173.5° | 56.6° |
| C07 | C03 | C04 | H042 | 149.9° | 92.6° |
| C07 | C03 | C04 | H041 | 88.4° | 145.3° |
| C03 | C07 | N08 | H081 | 0.8° | 25.0° |
| C27 | C05 | C04 | H042 | 41.7° | 78.3° |
| C27 | C05 | C04 | H041 | 80.0° | 43.8° |
| C05 | C27 | C26 | H261 | 179.8° | 179.9° |
| C22 | C10 | C11 | H111 | 178.8° | 180.0° |
| C10 | C22 | C21 | H211 | 179.4° | 180.0° |
| C17 | C19 | H191 | H192 | 144.8° | 145.7° |
| C19 | C17 | N16 | H161 | 100.3° | 43.5° |
| H181 | C18 | C17 | H171 | 142.9° | 145.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
| H181 | C18 | C19 | H192 | 141.1° | 145.0° |
| H182 | C18 | C17 | H171 | 1.9° | 0.0° |
| H182 | C18 | C19 | H191 | 141.1° | 145.0° |
| H182 | C18 | C19 | H192 | 0.0° | 0.0° |
| H171 | C17 | C19 | H191 | 142.8° | 145.0° |
| H171 | C17 | C19 | H192 | 1.7° | 0.0° |
| H171 | C17 | N16 | H161 | 113.7° | 170.7° |
| H121 | C12 | C11 | H111 | 0.0° | 0.1° |
| H031 | C03 | C04 | H042 | 30.4° | 25.7° |
| H031 | C03 | C04 | H041 | 152.1° | 96.4° |
| H031 | C03 | C07 | H071 | 154.9° | 96.3° |
| H071 | C07 | N08 | H081 | 119.7° | 147.1° |
| H211 | C21 | C22 | H221 | 0.6° | 0.1° |
| H241 | C24 | C25 | H251 | 0.4° | 0.1° |
| H251 | C25 | C26 | H261 | 0.1° | 0.1° |
| H261 | C26 | C27 | H271 | 0.2° | 0.1° |
