QR0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.25Å | |
| C04 | C03 | sing | 1.54Å | 1.50Å | |
| C05 | C04 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.39Å | |
| C08 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| N13 | C12 | sing | 1.47Å | 1.43Å | |
| C14 | N13 | sing | 1.35Å | 1.46Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.41Å | |
| C21 | N20 | sing | 1.37Å | 1.33Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.38Å | Aromatic |
| N23 | C22 | sing | 1.34Å | 1.34Å | Aromatic |
| C24 | N23 | doub | 1.30Å | 1.31Å | Aromatic |
| N19 | C18 | sing | 1.39Å | 1.45Å | |
| C25 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.53Å | |
| O27 | C14 | doub | 1.22Å | 1.20Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O28 | C02 | sing | 1.34Å | 1.24Å | |
| C03 | C12 | sing | 1.54Å | 1.50Å | |
| C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| N20 | C24 | sing | 1.35Å | 1.32Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| 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 | |
| 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 | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O28 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.6° | 120.0° |
| O01 | C02 | O28 | 119.3° | 120.0° |
| C03 | C04 | C05 | 102.2° | 105.2° |
| C04 | C03 | C02 | 115.1° | 110.8° |
| C04 | C03 | C12 | 98.3° | 102.4° |
| C04 | C03 | H031 | 111.0° | 111.0° |
| C03 | C04 | H042 | 111.3° | 110.3° |
| C03 | C04 | H041 | 111.3° | 110.3° |
| C04 | C05 | C06 | 132.6° | 130.4° |
| C04 | C05 | C11 | 106.1° | 109.8° |
| C05 | C04 | H042 | 111.2° | 110.3° |
| C05 | C04 | H041 | 111.3° | 110.4° |
| C05 | C06 | O07 | 119.7° | 119.9° |
| C05 | C06 | C08 | 120.1° | 120.1° |
| C06 | C05 | C11 | 121.3° | 119.8° |
| O07 | C06 | C08 | 120.1° | 120.0° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 118.8° | 119.9° |
| C06 | C08 | H081 | 120.6° | 120.1° |
| C08 | C09 | C10 | 120.3° | 120.0° |
| C09 | C08 | H081 | 120.6° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | C11 | 121.0° | 120.3° |
| C09 | C10 | H101 | 119.5° | 119.8° |
| C10 | C09 | H091 | 119.8° | 120.0° |
| C10 | C11 | C12 | 134.6° | 130.4° |
| C10 | C11 | C05 | 118.5° | 119.9° |
| C11 | C10 | H101 | 119.5° | 119.9° |
| C11 | C12 | N13 | 113.3° | 110.3° |
| C11 | C12 | C03 | 99.8° | 105.2° |
| C12 | C11 | C05 | 106.8° | 109.7° |
| C11 | C12 | H121 | 107.6° | 110.3° |
| C12 | N13 | C14 | 124.3° | 120.0° |
| N13 | C12 | C03 | 118.0° | 110.4° |
| N13 | C12 | H121 | 109.2° | 110.2° |
| C12 | N13 | H131 | 117.8° | 119.9° |
| N13 | C14 | C15 | 116.9° | 120.0° |
| N13 | C14 | O27 | 123.3° | 120.0° |
| C14 | N13 | H131 | 117.9° | 120.0° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C16 | C15 | C14 | 118.9° | 120.0° |
| C16 | C15 | C26 | 120.9° | 119.9° |
| C15 | C16 | H161 | 120.1° | 120.1° |
| C16 | C17 | C18 | 119.1° | 120.1° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.4° | 120.0° |
| C17 | C18 | N19 | 120.0° | 119.9° |
| C17 | C18 | C25 | 120.8° | 120.1° |
| C18 | C17 | H171 | 120.5° | 120.0° |
| N19 | N20 | C21 | 126.5° | 126.4° |
| N20 | N19 | C18 | 115.7° | 120.0° |
| N19 | N20 | C24 | 124.4° | 126.4° |
| N20 | N19 | H191 | 122.2° | 120.0° |
| N20 | C21 | C22 | 105.5° | 106.8° |
| C21 | N20 | C24 | 109.1° | 107.2° |
| N20 | C21 | H211 | 127.3° | 126.6° |
| C21 | C22 | N23 | 108.0° | 108.0° |
| C22 | C21 | H211 | 127.3° | 126.6° |
| C21 | C22 | H221 | 126.0° | 126.0° |
| C22 | N23 | C24 | 107.6° | 109.2° |
| N23 | C22 | H221 | 126.1° | 126.0° |
| N23 | C24 | N20 | 109.8° | 108.7° |
| N23 | C24 | H241 | 125.1° | 125.6° |
| N19 | C18 | C25 | 119.2° | 120.0° |
| C18 | N19 | H191 | 122.1° | 120.0° |
| C18 | C25 | C26 | 120.4° | 120.1° |
| C18 | C25 | H251 | 119.8° | 119.9° |
| C25 | C26 | C15 | 118.9° | 119.9° |
| C26 | C25 | H251 | 119.8° | 120.0° |
| C25 | C26 | H261 | 120.5° | 120.0° |
| C15 | C14 | O27 | 119.7° | 120.0° |
| C14 | C15 | C26 | 120.2° | 120.1° |
| C03 | C02 | O28 | 119.1° | 120.0° |
| C02 | C03 | C12 | 110.6° | 110.8° |
| C02 | C03 | H031 | 110.4° | 110.7° |
| C02 | O28 | H1 | 109.5° | 116.9° |
| C03 | C12 | H121 | 108.2° | 110.3° |
| C12 | C03 | H031 | 111.0° | 110.9° |
| C15 | C26 | H261 | 120.6° | 120.1° |
| N20 | C24 | H241 | 125.1° | 125.7° |
| H042 | C04 | H041 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 25.6° | 28.9° |
| O01 | C02 | C03 | O28 | 179.5° | 180.0° |
| O01 | C02 | C03 | C12 | 135.8° | 84.1° |
| O01 | C02 | C03 | H031 | 101.0° | 152.4° |
| O01 | C02 | O28 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 118.8° | 119.0° |
| C03 | C04 | C05 | H041 | 118.8° | 119.0° |
| C03 | C04 | C05 | C06 | 149.7° | 162.8° |
| C04 | C03 | C12 | C11 | 48.6° | 26.3° |
| C04 | C03 | C12 | N13 | 171.8° | 145.3° |
| C04 | C03 | C02 | C12 | 110.2° | 113.0° |
| C04 | C03 | C02 | H031 | 126.6° | 123.6° |
| C04 | C03 | C02 | O28 | 154.9° | 151.1° |
| C04 | C03 | C12 | H031 | 116.3° | 118.4° |
| C03 | C04 | C05 | C11 | 27.8° | 17.2° |
| C04 | C03 | C12 | H121 | 63.7° | 92.6° |
| C03 | C04 | H042 | H041 | 123.4° | 122.1° |
| C04 | C05 | C06 | C11 | 177.2° | 180.0° |
| C04 | C05 | C06 | O07 | 5.1° | 0.1° |
| C04 | C05 | C06 | C08 | 178.1° | 180.0° |
| C04 | C05 | C11 | C10 | 178.7° | 180.0° |
| C04 | C05 | C11 | C12 | 3.5° | 0.0° |
| C05 | C04 | C03 | C02 | 69.8° | 91.9° |
| C05 | C04 | C03 | C12 | 47.6° | 26.3° |
| C05 | C04 | C03 | H031 | 163.9° | 144.7° |
| C05 | C04 | H042 | H041 | 123.4° | 122.2° |
| C05 | C06 | O07 | C08 | 176.8° | 179.9° |
| C05 | C06 | C08 | C09 | 0.4° | 0.1° |
| C06 | C05 | C11 | C10 | 0.8° | 0.0° |
| C06 | C05 | C11 | C12 | 178.7° | 180.0° |
| C06 | C05 | C04 | H042 | 91.5° | 78.2° |
| C06 | C05 | C04 | H041 | 30.9° | 43.8° |
| C05 | C06 | C08 | H081 | 179.6° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 90.0° |
| O07 | C06 | C08 | C09 | 177.2° | 180.0° |
| O07 | C06 | C05 | C11 | 177.7° | 180.0° |
| O07 | C06 | C08 | H081 | 2.8° | 0.1° |
| C06 | C08 | C09 | H081 | 180.0° | 179.9° |
| C06 | C08 | C09 | C10 | 0.1° | 0.2° |
| C08 | C06 | C05 | C11 | 0.9° | 0.1° |
| C06 | C08 | C09 | H091 | 179.9° | 179.9° |
| C08 | C06 | O07 | H071 | 3.2° | 90.1° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.1° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 177.4° | 179.9° |
| C09 | C10 | C11 | C05 | 0.3° | 0.1° |
| C10 | C09 | C08 | H081 | 179.9° | 179.9° |
| C10 | C11 | C12 | C05 | 177.4° | 180.0° |
| C10 | C11 | C12 | N13 | 23.0° | 43.8° |
| C10 | C11 | C12 | C03 | 149.4° | 162.8° |
| C10 | C11 | C12 | H121 | 97.8° | 78.2° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C11 | C12 | N13 | C03 | 116.1° | 115.8° |
| C11 | C12 | N13 | H121 | 119.9° | 122.0° |
| C11 | C12 | N13 | C14 | 82.7° | 100.6° |
| C11 | C12 | C03 | C02 | 72.2° | 91.9° |
| C11 | C12 | C03 | H121 | 112.3° | 118.9° |
| C12 | C11 | C10 | H101 | 2.6° | 0.1° |
| C11 | C12 | C03 | H031 | 164.9° | 144.8° |
| C11 | C12 | N13 | H131 | 97.3° | 79.3° |
| C12 | N13 | C14 | H131 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 179.6° | 180.0° |
| C12 | N13 | C14 | O27 | 1.2° | 0.0° |
| N13 | C12 | C03 | C02 | 50.9° | 27.1° |
| N13 | C12 | C03 | H121 | 124.6° | 122.1° |
| N13 | C12 | C11 | C05 | 159.6° | 136.2° |
| N13 | C12 | C03 | H031 | 71.9° | 96.3° |
| N13 | C14 | C15 | C16 | 169.8° | 180.0° |
| N13 | C14 | C15 | O27 | 178.6° | 180.0° |
| C14 | N13 | C12 | C03 | 161.2° | 143.6° |
| N13 | C14 | C15 | C26 | 11.5° | 0.1° |
| C14 | N13 | C12 | H121 | 37.2° | 21.4° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C15 | C26 | C25 | 1.2° | 0.0° |
| C16 | C15 | C14 | C26 | 178.7° | 179.9° |
| C16 | C15 | C14 | O27 | 11.6° | 0.0° |
| C15 | C16 | C17 | H171 | 178.9° | 180.0° |
| C16 | C15 | C26 | H261 | 178.8° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 180.0° | 179.7° |
| C16 | C17 | C18 | C25 | 0.1° | 0.1° |
| C17 | C16 | C15 | C14 | 179.6° | 180.0° |
| C17 | C16 | C15 | C26 | 1.8° | 0.0° |
| C17 | C18 | N19 | N20 | 18.4° | 28.1° |
| C17 | C18 | N19 | C25 | 179.9° | 179.8° |
| C17 | C18 | C25 | C26 | 0.7° | 0.1° |
| C18 | C17 | C16 | H161 | 178.9° | 180.0° |
| C17 | C18 | C25 | H251 | 179.3° | 180.0° |
| C17 | C18 | N19 | H191 | 161.6° | 151.9° |
| N19 | N20 | C21 | C24 | 179.0° | 180.0° |
| N19 | N20 | C21 | C22 | 178.9° | 179.8° |
| N19 | N20 | C24 | N23 | 179.5° | 179.7° |
| N20 | N19 | C18 | H191 | 180.0° | 180.0° |
| N20 | N19 | C18 | C25 | 161.7° | 152.1° |
| N19 | N20 | C21 | H211 | 1.1° | 0.1° |
| N19 | N20 | C24 | H241 | 0.5° | 0.1° |
| N20 | C21 | C22 | H211 | 180.0° | 179.7° |
| N20 | C21 | C22 | N23 | 0.6° | 0.0° |
| C21 | N20 | C24 | N23 | 0.5° | 0.3° |
| C21 | N20 | N19 | C18 | 59.2° | 22.2° |
| N20 | C21 | C22 | H221 | 179.4° | 180.0° |
| C21 | N20 | C24 | H241 | 179.5° | 179.9° |
| C21 | N20 | N19 | H191 | 120.7° | 157.8° |
| C21 | C22 | N23 | H221 | 180.0° | 180.0° |
| C21 | C22 | N23 | C24 | 0.9° | 0.2° |
| C22 | C21 | N20 | C24 | 0.1° | 0.2° |
| C22 | N23 | C24 | N20 | 0.8° | 0.3° |
| N23 | C22 | C21 | H211 | 179.4° | 179.7° |
| C22 | N23 | C24 | H241 | 179.1° | 179.9° |
| N23 | C24 | N20 | H241 | 180.0° | 179.7° |
| C24 | N23 | C22 | H221 | 179.1° | 179.8° |
| N19 | C18 | C25 | C26 | 179.4° | 179.7° |
| C18 | N19 | N20 | C24 | 119.6° | 157.8° |
| N19 | C18 | C17 | H171 | 0.0° | 0.2° |
| N19 | C18 | C25 | H251 | 0.6° | 0.2° |
| C18 | C25 | C26 | H251 | 180.0° | 180.0° |
| C18 | C25 | C26 | C15 | 0.0° | 0.0° |
| C25 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C25 | C26 | H261 | 180.0° | 180.0° |
| C25 | C18 | N19 | H191 | 18.3° | 27.9° |
| C25 | C26 | C15 | C14 | 179.8° | 180.0° |
| C25 | C26 | C15 | H261 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 0.4° | 0.0° |
| C14 | C15 | C26 | H261 | 0.2° | 0.0° |
| C15 | C14 | N13 | H131 | 0.4° | 0.1° |
| O27 | C14 | C15 | C26 | 167.0° | 180.0° |
| O27 | C14 | N13 | H131 | 178.8° | 179.9° |
| C02 | C03 | C12 | H031 | 122.8° | 123.4° |
| C02 | C03 | C12 | H121 | 175.5° | 149.2° |
| C02 | C03 | C04 | H042 | 171.4° | 149.2° |
| C02 | C03 | C04 | H041 | 49.0° | 27.2° |
| C03 | C02 | O28 | H1 | 179.6° | 180.0° |
| O28 | C02 | C03 | C12 | 44.6° | 95.9° |
| O28 | C02 | C03 | H031 | 78.5° | 27.5° |
| C03 | C12 | C11 | C05 | 33.2° | 17.2° |
| C12 | C03 | C04 | H042 | 71.2° | 92.6° |
| C12 | C03 | C04 | H041 | 166.5° | 145.4° |
| C03 | C12 | N13 | H131 | 18.8° | 36.5° |
| C05 | C11 | C12 | H121 | 79.6° | 101.8° |
| C05 | C11 | C10 | H101 | 179.7° | 180.0° |
| C11 | C05 | C04 | H042 | 91.0° | 101.8° |
| C11 | C05 | C04 | H041 | 146.7° | 136.2° |
| C26 | C15 | C16 | H161 | 178.2° | 180.0° |
| C15 | C26 | C25 | H251 | 180.0° | 180.0° |
| C24 | N20 | C21 | H211 | 179.9° | 179.9° |
| C24 | N20 | N19 | H191 | 60.4° | 22.2° |
| H161 | C16 | C17 | H171 | 1.1° | 0.0° |
| H121 | C12 | C03 | H031 | 52.6° | 25.8° |
| H121 | C12 | N13 | H131 | 142.8° | 158.7° |
| H101 | C10 | C09 | H091 | 0.1° | 0.1° |
| H031 | C03 | C04 | H042 | 45.1° | 25.7° |
| H031 | C03 | C04 | H041 | 77.2° | 96.3° |
| H081 | C08 | C09 | H091 | 0.1° | 0.0° |
| H211 | C21 | C22 | H221 | 0.6° | 0.3° |
| H251 | C25 | C26 | H261 | 0.0° | 0.0° |
