QQR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | doub | 1.21Å | 1.27Å | |
C04 | C03 | sing | 1.54Å | 1.50Å | |
C05 | C04 | sing | 1.51Å | 1.53Å | |
C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
O07 | C06 | sing | 1.36Å | 1.41Å | |
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 | 1.40Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.55Å | |
N13 | C12 | sing | 1.47Å | 1.42Å | |
C14 | N13 | sing | 1.35Å | 1.46Å | |
C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
N17 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
C18 | N17 | doub | 1.33Å | 1.32Å | Aromatic |
C20 | N19 | sing | 1.35Å | 1.44Å | |
C22 | N21 | sing | 1.47Å | 1.45Å | |
C23 | C22 | sing | 1.53Å | 1.52Å | |
C24 | C23 | sing | 1.53Å | 1.53Å | |
N21 | C20 | sing | 1.35Å | 1.45Å | |
O25 | C20 | doub | 1.22Å | 1.19Å | |
N19 | C18 | sing | 1.39Å | 1.44Å | |
C26 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C27 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.48Å | 1.53Å | |
O28 | C14 | doub | 1.22Å | 1.19Å | |
C03 | C02 | sing | 1.51Å | 1.53Å | |
O29 | C02 | sing | 1.34Å | 1.26Å | |
C03 | C12 | sing | 1.54Å | 1.52Å | |
C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
C22 | C24 | sing | 1.53Å | 1.53Å | |
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 | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
N13 | H131 | sing | 0.97Å | 1.00Å | |
N19 | H191 | sing | 0.97Å | 1.00Å | |
N21 | H211 | sing | 0.97Å | 1.00Å | |
O07 | H071 | sing | 0.97Å | 0.95Å | |
O29 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 119.8° | 120.0° |
O01 | C02 | O29 | 120.6° | 120.0° |
C03 | C04 | C05 | 107.7° | 105.2° |
C04 | C03 | C02 | 111.9° | 110.8° |
C04 | C03 | C12 | 105.5° | 102.4° |
C04 | C03 | H031 | 109.3° | 111.0° |
C03 | C04 | H042 | 109.9° | 110.3° |
C03 | C04 | H041 | 109.9° | 110.3° |
C04 | C05 | C06 | 130.2° | 130.4° |
C04 | C05 | C11 | 109.7° | 109.8° |
C05 | C04 | H042 | 109.9° | 110.3° |
C05 | C04 | H041 | 109.9° | 110.4° |
C05 | C06 | O07 | 120.3° | 120.0° |
C05 | C06 | C08 | 119.9° | 120.1° |
C06 | C05 | C11 | 120.1° | 119.9° |
O07 | C06 | C08 | 119.8° | 119.9° |
C06 | O07 | H071 | 109.5° | 114.1° |
C06 | C08 | C09 | 120.2° | 119.8° |
C06 | C08 | H081 | 119.9° | 120.0° |
C08 | C09 | C10 | 119.9° | 120.1° |
C09 | C08 | H081 | 119.9° | 120.1° |
C08 | C09 | H091 | 120.1° | 119.9° |
C09 | C10 | C11 | 120.0° | 120.3° |
C10 | C09 | H091 | 120.0° | 120.0° |
C09 | C10 | H101 | 120.0° | 119.9° |
C10 | C11 | C12 | 131.2° | 130.4° |
C10 | C11 | C05 | 120.0° | 119.9° |
C11 | C10 | H101 | 120.0° | 119.8° |
C11 | C12 | N13 | 108.2° | 110.3° |
C11 | C12 | C03 | 106.8° | 105.2° |
C12 | C11 | C05 | 108.8° | 109.7° |
C11 | C12 | H121 | 108.0° | 110.3° |
C12 | N13 | C14 | 118.2° | 120.0° |
N13 | C12 | C03 | 115.6° | 110.3° |
N13 | C12 | H121 | 109.6° | 110.3° |
C12 | N13 | H131 | 120.9° | 120.0° |
N13 | C14 | C15 | 114.5° | 120.0° |
N13 | C14 | O28 | 122.8° | 120.0° |
C14 | N13 | H131 | 120.9° | 120.0° |
C15 | C16 | N17 | 120.4° | 120.5° |
C16 | C15 | C14 | 119.5° | 120.4° |
C16 | C15 | C27 | 121.2° | 119.1° |
C15 | C16 | H161 | 119.8° | 119.8° |
C16 | N17 | C18 | 119.1° | 121.7° |
N17 | C16 | H161 | 119.8° | 119.8° |
N17 | C18 | N19 | 121.5° | 119.5° |
N17 | C18 | C26 | 123.8° | 121.0° |
N19 | C20 | N21 | 111.9° | 120.0° |
N19 | C20 | O25 | 124.5° | 120.0° |
C20 | N19 | C18 | 124.1° | 120.0° |
C20 | N19 | H191 | 117.9° | 120.0° |
N21 | C22 | C23 | 112.6° | 117.5° |
C22 | N21 | C20 | 121.8° | 120.0° |
N21 | C22 | C24 | 114.2° | 117.5° |
N21 | C22 | H221 | 119.8° | 115.6° |
C22 | N21 | H211 | 119.1° | 120.0° |
C22 | C23 | C24 | 60.2° | 60.0° |
C23 | C22 | C24 | 60.0° | 60.0° |
C23 | C22 | H221 | 118.1° | 117.5° |
C22 | C23 | H232 | 120.0° | 117.5° |
C22 | C23 | H231 | 120.0° | 117.5° |
C23 | C24 | C22 | 59.8° | 60.0° |
C24 | C23 | H232 | 120.0° | 117.5° |
C24 | C23 | H231 | 120.0° | 117.6° |
C23 | C24 | H241 | 120.0° | 117.5° |
C23 | C24 | H242 | 120.0° | 117.5° |
N21 | C20 | O25 | 123.6° | 120.0° |
C20 | N21 | H211 | 119.1° | 120.0° |
N19 | C18 | C26 | 114.6° | 119.5° |
C18 | N19 | H191 | 118.0° | 120.1° |
C18 | C26 | C27 | 118.4° | 119.4° |
C18 | C26 | H261 | 120.8° | 120.3° |
C26 | C27 | C15 | 117.0° | 118.5° |
C27 | C26 | H261 | 120.8° | 120.3° |
C26 | C27 | H271 | 121.5° | 120.7° |
C15 | C14 | O28 | 122.6° | 120.0° |
C14 | C15 | C27 | 119.2° | 120.5° |
C03 | C02 | O29 | 119.6° | 120.0° |
C02 | C03 | C12 | 111.8° | 110.8° |
C02 | C03 | H031 | 109.0° | 110.7° |
C02 | O29 | H1 | 109.5° | 117.0° |
C12 | C03 | H031 | 109.2° | 110.8° |
C03 | C12 | H121 | 108.4° | 110.4° |
C15 | C27 | H271 | 121.5° | 120.8° |
C24 | C22 | H221 | 118.0° | 117.5° |
C22 | C24 | H241 | 120.0° | 117.5° |
C22 | C24 | H242 | 120.0° | 117.5° |
H042 | C04 | H041 | 109.4° | 110.2° |
H232 | C23 | H231 | 109.4° | 115.5° |
H241 | C24 | H242 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C04 | 136.0° | 28.4° |
O01 | C02 | C03 | O29 | 179.5° | 179.7° |
O01 | C02 | C03 | C12 | 105.9° | 84.6° |
O01 | C02 | C03 | H031 | 14.9° | 152.1° |
O01 | C02 | O29 | H1 | 0.0° | 0.0° |
C03 | C04 | C05 | H042 | 119.7° | 118.9° |
C03 | C04 | C05 | H041 | 119.8° | 119.0° |
C03 | C04 | C05 | C06 | 173.1° | 162.8° |
C04 | C03 | C12 | C11 | 11.8° | 26.3° |
C04 | C03 | C12 | N13 | 132.3° | 145.2° |
C04 | C03 | C02 | C12 | 118.1° | 113.0° |
C04 | C03 | C02 | H031 | 121.1° | 123.7° |
C04 | C03 | C02 | O29 | 44.5° | 151.3° |
C04 | C03 | C12 | H031 | 117.4° | 118.4° |
C03 | C04 | C05 | C11 | 6.1° | 17.2° |
C03 | C04 | H042 | H041 | 120.8° | 122.0° |
C04 | C03 | C12 | H121 | 104.3° | 92.6° |
C04 | C05 | C06 | C11 | 179.1° | 180.0° |
C04 | C05 | C06 | O07 | 0.8° | 0.0° |
C04 | C05 | C06 | C08 | 179.3° | 180.0° |
C04 | C05 | C11 | C10 | 179.7° | 180.0° |
C04 | C05 | C11 | C12 | 1.5° | 0.0° |
C05 | C04 | C03 | C02 | 110.7° | 91.9° |
C05 | C04 | C03 | C12 | 11.1° | 26.3° |
C05 | C04 | C03 | H031 | 128.4° | 144.6° |
C05 | C04 | H042 | H041 | 120.8° | 122.2° |
C05 | C06 | O07 | C08 | 179.9° | 180.0° |
C05 | C06 | C08 | C09 | 0.0° | 0.0° |
C06 | C05 | C11 | C10 | 0.5° | 0.0° |
C06 | C05 | C11 | C12 | 179.2° | 180.0° |
C06 | C05 | C04 | H042 | 67.2° | 78.3° |
C06 | C05 | C04 | H041 | 53.3° | 43.8° |
C05 | C06 | C08 | H081 | 180.0° | 180.0° |
C05 | C06 | O07 | H071 | 180.0° | 90.0° |
O07 | C06 | C08 | C09 | 179.9° | 180.0° |
O07 | C06 | C05 | C11 | 179.9° | 180.0° |
O07 | C06 | C08 | H081 | 0.1° | 0.1° |
C06 | C08 | C09 | H081 | 180.0° | 179.9° |
C06 | C08 | C09 | C10 | 0.0° | 0.0° |
C08 | C06 | C05 | C11 | 0.3° | 0.0° |
C06 | C08 | C09 | H091 | 180.0° | 179.9° |
C08 | C06 | O07 | H071 | 0.1° | 90.0° |
C08 | C09 | C10 | H091 | 180.0° | 179.9° |
C08 | C09 | C10 | C11 | 0.2° | 0.0° |
C08 | C09 | C10 | H101 | 179.8° | 180.0° |
C09 | C10 | C11 | H101 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 178.9° | 180.0° |
C09 | C10 | C11 | C05 | 0.5° | 0.0° |
C10 | C09 | C08 | H081 | 180.0° | 179.9° |
C10 | C11 | C12 | C05 | 178.5° | 180.0° |
C10 | C11 | C12 | N13 | 47.9° | 43.9° |
C10 | C11 | C12 | C03 | 172.9° | 162.8° |
C11 | C10 | C09 | H091 | 179.8° | 179.9° |
C10 | C11 | C12 | H121 | 70.7° | 78.2° |
C11 | C12 | N13 | C03 | 119.7° | 115.7° |
C11 | C12 | N13 | H121 | 117.5° | 122.1° |
C11 | C12 | N13 | C14 | 91.4° | 92.8° |
C11 | C12 | C03 | C02 | 110.0° | 91.9° |
C11 | C12 | C03 | H121 | 116.1° | 118.9° |
C11 | C12 | C03 | H031 | 129.2° | 144.8° |
C12 | C11 | C10 | H101 | 1.1° | 0.0° |
C11 | C12 | N13 | H131 | 88.6° | 87.2° |
C12 | N13 | C14 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | C15 | 177.1° | 180.0° |
C12 | N13 | C14 | O28 | 1.5° | 0.0° |
N13 | C12 | C03 | C02 | 10.4° | 27.0° |
N13 | C12 | C03 | H121 | 123.5° | 122.2° |
N13 | C12 | C11 | C05 | 133.6° | 136.1° |
N13 | C12 | C03 | H031 | 110.3° | 96.3° |
N13 | C14 | C15 | C16 | 149.9° | 0.3° |
N13 | C14 | C15 | O28 | 175.6° | 180.0° |
C14 | N13 | C12 | C03 | 148.9° | 151.5° |
N13 | C14 | C15 | C27 | 25.7° | 180.0° |
C14 | N13 | C12 | H121 | 26.1° | 29.3° |
C15 | C16 | N17 | H161 | 180.0° | 180.0° |
C15 | C16 | N17 | C18 | 0.2° | 0.0° |
C16 | C15 | C27 | C26 | 2.3° | 0.3° |
C16 | C15 | C14 | C27 | 175.6° | 179.7° |
C16 | C15 | C14 | O28 | 25.7° | 179.7° |
C16 | C15 | C27 | H271 | 177.7° | 179.7° |
C16 | N17 | C18 | N19 | 178.3° | 180.0° |
C16 | N17 | C18 | C26 | 2.2° | 0.3° |
N17 | C16 | C15 | C14 | 177.6° | 180.0° |
N17 | C16 | C15 | C27 | 2.1° | 0.3° |
N17 | C18 | N19 | C20 | 2.3° | 5.6° |
N17 | C18 | N19 | C26 | 176.4° | 179.7° |
N17 | C18 | C26 | C27 | 1.9° | 0.3° |
C18 | N17 | C16 | H161 | 179.8° | 180.0° |
N17 | C18 | C26 | H261 | 178.1° | 180.0° |
N17 | C18 | N19 | H191 | 177.7° | 174.5° |
N19 | C20 | N21 | C22 | 179.4° | 180.0° |
N19 | C20 | N21 | O25 | 179.2° | 179.9° |
C20 | N19 | C18 | H191 | 180.0° | 180.0° |
C20 | N19 | C18 | C26 | 174.2° | 174.1° |
N19 | C20 | N21 | H211 | 0.5° | 0.1° |
N21 | C22 | C23 | C24 | 105.8° | 107.5° |
N21 | C22 | C23 | H221 | 146.4° | 145.0° |
C22 | N21 | C20 | H211 | 180.0° | 179.9° |
C22 | N21 | C20 | O25 | 0.3° | 0.1° |
N21 | C22 | C24 | H221 | 148.8° | 145.0° |
N21 | C22 | C23 | H232 | 3.7° | 0.0° |
N21 | C22 | C23 | H231 | 144.7° | 144.9° |
N21 | C22 | C24 | H241 | 6.3° | 145.1° |
N21 | C22 | C24 | H242 | 147.4° | 0.1° |
C22 | C23 | C24 | H232 | 109.5° | 107.5° |
C22 | C23 | C24 | H231 | 109.5° | 107.5° |
C23 | C22 | N21 | C20 | 174.3° | 136.4° |
C23 | C22 | C24 | H221 | 108.0° | 107.5° |
C22 | C23 | H232 | H231 | 144.6° | 145.6° |
C22 | C23 | C24 | H241 | 109.4° | 107.5° |
C22 | C23 | C24 | H242 | 109.4° | 107.5° |
C23 | C22 | N21 | H211 | 5.7° | 43.7° |
C24 | C23 | H232 | H231 | 144.6° | 145.8° |
C23 | C24 | H241 | H242 | 144.9° | 145.7° |
N21 | C20 | N19 | C18 | 177.8° | 174.9° |
C20 | N21 | C22 | C24 | 119.7° | 155.0° |
C20 | N21 | C22 | H221 | 28.5° | 9.3° |
N21 | C20 | N19 | H191 | 2.2° | 5.1° |
O25 | C20 | N19 | C18 | 3.0° | 5.2° |
O25 | C20 | N19 | H191 | 177.0° | 174.8° |
O25 | C20 | N21 | H211 | 179.7° | 179.9° |
N19 | C18 | C26 | C27 | 178.2° | 180.0° |
N19 | C18 | C26 | H261 | 1.8° | 0.3° |
C18 | C26 | C27 | H261 | 180.0° | 179.7° |
C18 | C26 | C27 | C15 | 0.4° | 0.0° |
C18 | C26 | C27 | H271 | 179.6° | 180.0° |
C26 | C18 | N19 | H191 | 5.8° | 5.8° |
C26 | C27 | C15 | C14 | 177.8° | 180.0° |
C26 | C27 | C15 | H271 | 180.0° | 180.0° |
C14 | C15 | C16 | H161 | 2.4° | 0.0° |
C14 | C15 | C27 | H271 | 2.2° | 0.1° |
C15 | C14 | N13 | H131 | 2.9° | 0.0° |
O28 | C14 | C15 | C27 | 158.7° | 0.0° |
O28 | C14 | N13 | H131 | 178.5° | 180.0° |
C02 | C03 | C12 | H031 | 120.7° | 123.3° |
C02 | C03 | C04 | H042 | 129.5° | 149.2° |
C02 | C03 | C04 | H041 | 9.0° | 27.2° |
C02 | C03 | C12 | H121 | 133.9° | 149.2° |
C03 | C02 | O29 | H1 | 179.5° | 179.7° |
O29 | C02 | C03 | C12 | 73.6° | 95.8° |
O29 | C02 | C03 | H031 | 165.6° | 27.6° |
C03 | C12 | C11 | C05 | 8.5° | 17.2° |
C12 | C03 | C04 | H042 | 108.7° | 92.6° |
C12 | C03 | C04 | H041 | 130.8° | 145.4° |
C03 | C12 | N13 | H131 | 31.1° | 28.5° |
C11 | C05 | C04 | H042 | 113.7° | 101.7° |
C11 | C05 | C04 | H041 | 125.8° | 136.2° |
C05 | C11 | C10 | H101 | 179.5° | 180.0° |
C05 | C11 | C12 | H121 | 107.9° | 101.8° |
C27 | C15 | C16 | H161 | 177.9° | 179.7° |
C15 | C27 | C26 | H261 | 179.6° | 179.7° |
C22 | C24 | H241 | H242 | 144.8° | 145.7° |
C24 | C22 | N21 | H211 | 60.3° | 24.9° |
H031 | C03 | C04 | H042 | 8.6° | 25.7° |
H031 | C03 | C04 | H041 | 111.9° | 96.3° |
H031 | C03 | C12 | H121 | 13.1° | 25.8° |
H081 | C08 | C09 | H091 | 0.0° | 0.0° |
H091 | C09 | C10 | H101 | 0.2° | 0.1° |
H121 | C12 | N13 | H131 | 153.9° | 150.7° |
H221 | C22 | C23 | H232 | 142.6° | 145.0° |
H221 | C22 | C23 | H231 | 1.7° | 0.1° |
H221 | C22 | C24 | H241 | 142.5° | 0.1° |
H221 | C22 | C24 | H242 | 1.4° | 145.0° |
H221 | C22 | N21 | H211 | 151.5° | 170.6° |
H232 | C23 | C24 | H241 | 0.1° | 145.1° |
H232 | C23 | C24 | H242 | 141.1° | 0.1° |
H231 | C23 | C24 | H241 | 141.1° | 0.0° |
H231 | C23 | C24 | H242 | 0.1° | 145.0° |
H261 | C26 | C27 | H271 | 0.4° | 0.3° |