QYJ
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 | 1.49Å | |
C05 | C04 | sing | 1.51Å | 1.53Å | |
C06 | C05 | doub | 1.39Å | 1.37Å | Aromatic |
O07 | C06 | sing | 1.36Å | 1.41Å | |
C08 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.54Å | |
N13 | C12 | sing | 1.46Å | 1.41Å | |
C14 | N13 | sing | 1.35Å | 1.46Å | |
C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.39Å | 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 | 1.44Å | |
O25 | C20 | doub | 1.22Å | 1.19Å | |
N19 | C18 | sing | 1.39Å | 1.44Å | |
C26 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.48Å | 1.51Å | |
O28 | C14 | doub | 1.22Å | 1.18Å | |
C03 | C02 | sing | 1.51Å | 1.53Å | |
O29 | C02 | sing | 1.34Å | 1.27Å | |
C03 | C12 | sing | 1.54Å | 1.50Å | |
C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
C22 | C24 | sing | 1.53Å | 1.54Å | |
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 | 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 | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | 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 | 115.2° | 120.0° |
O01 | C02 | O29 | 122.7° | 120.0° |
C03 | C04 | C05 | 103.8° | 105.2° |
C04 | C03 | C02 | 112.7° | 110.8° |
C04 | C03 | C12 | 102.7° | 102.4° |
C04 | C03 | H031 | 108.7° | 111.0° |
C03 | C04 | H041 | 110.9° | 110.3° |
C03 | C04 | H042 | 110.9° | 110.3° |
C04 | C05 | C06 | 126.7° | 130.4° |
C04 | C05 | C11 | 112.7° | 109.7° |
C05 | C04 | H041 | 110.9° | 110.3° |
C05 | C04 | H042 | 110.8° | 110.4° |
C05 | C06 | O07 | 116.9° | 120.0° |
C05 | C06 | C08 | 118.7° | 120.1° |
C06 | C05 | C11 | 120.6° | 119.9° |
O07 | C06 | C08 | 124.3° | 120.0° |
C06 | O07 | H071 | 109.5° | 114.0° |
C06 | C08 | C09 | 121.9° | 119.9° |
C06 | C08 | H081 | 119.1° | 120.1° |
C08 | C09 | C10 | 119.1° | 120.0° |
C09 | C08 | H081 | 119.0° | 120.0° |
C08 | C09 | H091 | 120.4° | 120.1° |
C09 | C10 | C11 | 118.5° | 120.3° |
C09 | C10 | H101 | 120.8° | 119.9° |
C10 | C09 | H091 | 120.4° | 120.0° |
C10 | C11 | C12 | 135.5° | 130.4° |
C10 | C11 | C05 | 121.2° | 119.9° |
C11 | C10 | H101 | 120.8° | 119.8° |
C11 | C12 | N13 | 120.1° | 110.3° |
C11 | C12 | C03 | 107.6° | 105.2° |
C12 | C11 | C05 | 103.2° | 109.8° |
C11 | C12 | H121 | 106.7° | 110.3° |
C12 | N13 | C14 | 116.0° | 120.0° |
N13 | C12 | C03 | 106.3° | 110.4° |
N13 | C12 | H121 | 108.3° | 110.3° |
C12 | N13 | H131 | 122.0° | 120.0° |
N13 | C14 | C15 | 114.6° | 120.0° |
N13 | C14 | O28 | 122.5° | 120.0° |
C14 | N13 | H131 | 122.0° | 119.9° |
C15 | C16 | C17 | 118.8° | 119.9° |
C16 | C15 | C14 | 116.8° | 120.1° |
C16 | C15 | C27 | 123.4° | 119.8° |
C15 | C16 | H161 | 120.6° | 120.0° |
C16 | C17 | C18 | 118.4° | 120.1° |
C17 | C16 | H161 | 120.6° | 120.0° |
C16 | C17 | H171 | 120.8° | 120.0° |
C17 | C18 | N19 | 123.0° | 120.0° |
C17 | C18 | C26 | 122.2° | 120.1° |
C18 | C17 | H171 | 120.8° | 119.9° |
N19 | C20 | N21 | 111.7° | 120.0° |
N19 | C20 | O25 | 124.3° | 119.9° |
C20 | N19 | C18 | 124.4° | 120.0° |
C20 | N19 | H191 | 117.8° | 120.0° |
N21 | C22 | C23 | 116.2° | 117.5° |
C22 | N21 | C20 | 121.4° | 120.0° |
N21 | C22 | C24 | 109.9° | 117.5° |
N21 | C22 | H221 | 119.9° | 115.6° |
C22 | N21 | H211 | 119.3° | 120.0° |
C22 | C23 | C24 | 60.6° | 60.0° |
C23 | C22 | C24 | 59.7° | 60.0° |
C23 | C22 | H221 | 118.3° | 117.5° |
C22 | C23 | H231 | 119.9° | 117.5° |
C22 | C23 | H232 | 119.9° | 117.6° |
C23 | C24 | C22 | 59.6° | 60.0° |
C24 | C23 | H231 | 119.9° | 117.5° |
C24 | C23 | H232 | 119.9° | 117.5° |
C23 | C24 | H241 | 120.1° | 117.5° |
C23 | C24 | H242 | 120.1° | 117.5° |
N21 | C20 | O25 | 123.8° | 120.1° |
C20 | N21 | H211 | 119.3° | 120.0° |
N19 | C18 | C26 | 114.3° | 119.9° |
C18 | N19 | H191 | 117.8° | 120.0° |
C18 | C26 | C27 | 119.6° | 120.1° |
C18 | C26 | H261 | 120.2° | 120.0° |
C26 | C27 | C15 | 117.5° | 119.9° |
C27 | C26 | H261 | 120.2° | 119.9° |
C26 | C27 | H271 | 121.3° | 120.1° |
C15 | C14 | O28 | 122.7° | 120.0° |
C14 | C15 | C27 | 119.7° | 120.1° |
C03 | C02 | O29 | 122.1° | 120.0° |
C02 | C03 | C12 | 115.6° | 110.8° |
C02 | C03 | H031 | 108.3° | 110.8° |
C02 | O29 | H1 | 109.5° | 117.0° |
C03 | C12 | H121 | 107.2° | 110.3° |
C12 | C03 | H031 | 108.6° | 110.8° |
C15 | C27 | H271 | 121.2° | 120.0° |
C24 | C22 | H221 | 118.0° | 117.5° |
C22 | C24 | H241 | 120.1° | 117.5° |
C22 | C24 | H242 | 120.1° | 117.5° |
H041 | C04 | H042 | 109.5° | 110.2° |
H231 | C23 | H232 | 109.5° | 115.5° |
H241 | C24 | H242 | 109.4° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C04 | 98.0° | 28.0° |
O01 | C02 | C03 | O29 | 179.6° | 180.0° |
O01 | C02 | C03 | C12 | 144.4° | 84.9° |
O01 | C02 | C03 | H031 | 22.3° | 151.6° |
O01 | C02 | O29 | H1 | 0.0° | 0.0° |
C03 | C04 | C05 | H041 | 119.1° | 118.9° |
C03 | C04 | C05 | H042 | 119.1° | 119.0° |
C03 | C04 | C05 | C06 | 162.3° | 162.8° |
C04 | C03 | C12 | C11 | 31.8° | 26.3° |
C04 | C03 | C12 | N13 | 161.7° | 145.3° |
C04 | C03 | C02 | C12 | 117.6° | 112.9° |
C04 | C03 | C02 | H031 | 120.3° | 123.6° |
C04 | C03 | C02 | O29 | 81.6° | 152.0° |
C04 | C03 | C12 | H031 | 115.0° | 118.4° |
C03 | C04 | C05 | C11 | 15.8° | 17.2° |
C04 | C03 | C12 | H121 | 82.6° | 92.6° |
C03 | C04 | H041 | H042 | 122.6° | 122.0° |
C04 | C05 | C06 | C11 | 177.9° | 179.9° |
C04 | C05 | C06 | O07 | 1.7° | 0.0° |
C04 | C05 | C06 | C08 | 178.8° | 180.0° |
C04 | C05 | C11 | C10 | 180.0° | 180.0° |
C04 | C05 | C11 | C12 | 3.7° | 0.0° |
C05 | C04 | C03 | C02 | 96.9° | 91.9° |
C05 | C04 | C03 | C12 | 28.1° | 26.3° |
C05 | C04 | C03 | H031 | 143.0° | 144.6° |
C05 | C04 | H041 | H042 | 122.6° | 122.2° |
C05 | C06 | O07 | C08 | 179.4° | 180.0° |
C05 | C06 | C08 | C09 | 0.0° | 0.1° |
C06 | C05 | C11 | C10 | 1.8° | 0.0° |
C06 | C05 | C11 | C12 | 178.1° | 180.0° |
C06 | C05 | C04 | H041 | 78.6° | 78.3° |
C06 | C05 | C04 | H042 | 43.2° | 43.8° |
C05 | C06 | C08 | H081 | 180.0° | 180.0° |
C05 | C06 | O07 | H071 | 180.0° | 90.0° |
O07 | C06 | C08 | C09 | 179.4° | 180.0° |
O07 | C06 | C05 | C11 | 179.7° | 180.0° |
O07 | C06 | C08 | H081 | 0.6° | 0.0° |
C06 | C08 | C09 | H081 | 180.0° | 180.0° |
C06 | C08 | C09 | C10 | 0.1° | 0.0° |
C08 | C06 | C05 | C11 | 0.9° | 0.1° |
C06 | C08 | C09 | H091 | 179.9° | 179.9° |
C08 | C06 | O07 | H071 | 0.6° | 90.0° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 0.7° | 0.0° |
C08 | C09 | C10 | H101 | 179.3° | 180.0° |
C09 | C10 | C11 | H101 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 176.5° | 180.0° |
C09 | C10 | C11 | C05 | 1.7° | 0.0° |
C10 | C09 | C08 | H081 | 179.9° | 180.0° |
C10 | C11 | C12 | C05 | 175.5° | 180.0° |
C10 | C11 | C12 | N13 | 40.6° | 43.8° |
C10 | C11 | C12 | C03 | 162.3° | 162.8° |
C10 | C11 | C12 | H121 | 83.0° | 78.3° |
C11 | C10 | C09 | H091 | 179.3° | 180.0° |
C11 | C12 | N13 | C03 | 122.3° | 115.8° |
C11 | C12 | N13 | H121 | 122.8° | 122.0° |
C11 | C12 | N13 | C14 | 124.3° | 82.3° |
C11 | C12 | C03 | C02 | 91.2° | 91.9° |
C11 | C12 | C03 | H121 | 114.4° | 118.9° |
C12 | C11 | C10 | H101 | 3.5° | 0.0° |
C11 | C12 | C03 | H031 | 146.9° | 144.7° |
C11 | C12 | N13 | H131 | 55.6° | 97.7° |
C12 | N13 | C14 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | C15 | 179.7° | 180.0° |
C12 | N13 | C14 | O28 | 5.7° | 0.0° |
N13 | C12 | C03 | C02 | 38.7° | 27.1° |
N13 | C12 | C03 | H121 | 115.6° | 122.1° |
N13 | C12 | C11 | C05 | 143.9° | 136.2° |
N13 | C12 | C03 | H031 | 83.2° | 96.3° |
N13 | C14 | C15 | C16 | 142.2° | 179.9° |
N13 | C14 | C15 | O28 | 174.0° | 180.0° |
C14 | N13 | C12 | C03 | 113.3° | 161.9° |
N13 | C14 | C15 | C27 | 35.2° | 0.0° |
C14 | N13 | C12 | H121 | 1.5° | 39.7° |
C15 | C16 | C17 | H161 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 2.0° | 0.1° |
C16 | C15 | C27 | C26 | 0.9° | 0.1° |
C16 | C15 | C14 | C27 | 177.3° | 179.9° |
C16 | C15 | C14 | O28 | 31.8° | 0.0° |
C15 | C16 | C17 | H171 | 178.0° | 179.9° |
C16 | C15 | C27 | H271 | 179.1° | 180.0° |
C16 | C17 | C18 | H171 | 180.0° | 180.0° |
C16 | C17 | C18 | N19 | 175.8° | 179.7° |
C16 | C17 | C18 | C26 | 4.6° | 0.1° |
C17 | C16 | C15 | C14 | 178.0° | 180.0° |
C17 | C16 | C15 | C27 | 0.8° | 0.1° |
C17 | C18 | N19 | C20 | 0.3° | 144.7° |
C17 | C18 | N19 | C26 | 171.8° | 179.8° |
C17 | C18 | C26 | C27 | 4.5° | 0.1° |
C18 | C17 | C16 | H161 | 178.0° | 180.0° |
C17 | C18 | C26 | H261 | 175.5° | 180.0° |
C17 | C18 | N19 | H191 | 179.7° | 35.3° |
N19 | C20 | N21 | C22 | 179.9° | 180.0° |
N19 | C20 | N21 | O25 | 176.2° | 180.0° |
C20 | N19 | C18 | H191 | 180.0° | 180.0° |
C20 | N19 | C18 | C26 | 171.5° | 35.5° |
N19 | C20 | N21 | H211 | 0.1° | 0.0° |
N21 | C22 | C23 | C24 | 98.7° | 107.5° |
N21 | C22 | C23 | H221 | 153.7° | 145.0° |
C22 | N21 | C20 | H211 | 180.0° | 180.0° |
C22 | N21 | C20 | O25 | 3.7° | 0.0° |
N21 | C22 | C24 | H221 | 142.4° | 145.0° |
N21 | C22 | C23 | H231 | 10.9° | 0.0° |
N21 | C22 | C23 | H232 | 151.6° | 145.0° |
N21 | C22 | C24 | H241 | 0.1° | 145.0° |
N21 | C22 | C24 | H242 | 141.2° | 0.0° |
C22 | C23 | C24 | H231 | 109.6° | 107.5° |
C22 | C23 | C24 | H232 | 109.6° | 107.5° |
C23 | C22 | N21 | C20 | 178.2° | 136.3° |
C23 | C22 | C24 | H221 | 108.1° | 107.5° |
C22 | C23 | H231 | H232 | 144.4° | 145.7° |
C22 | C23 | C24 | H241 | 109.4° | 107.5° |
C22 | C23 | C24 | H242 | 109.3° | 107.5° |
C23 | C22 | N21 | H211 | 1.8° | 43.7° |
C24 | C23 | H231 | H232 | 144.4° | 145.7° |
C23 | C24 | H241 | H242 | 145.0° | 145.7° |
N21 | C20 | N19 | C18 | 175.4° | 175.8° |
C20 | N21 | C22 | C24 | 113.0° | 155.0° |
C20 | N21 | C22 | H221 | 28.5° | 9.3° |
N21 | C20 | N19 | H191 | 4.6° | 4.2° |
O25 | C20 | N19 | C18 | 8.5° | 4.2° |
O25 | C20 | N19 | H191 | 171.5° | 175.8° |
O25 | C20 | N21 | H211 | 176.3° | 180.0° |
N19 | C18 | C26 | C27 | 176.4° | 179.7° |
N19 | C18 | C17 | H171 | 4.2° | 0.3° |
N19 | C18 | C26 | H261 | 3.7° | 0.2° |
C18 | C26 | C27 | H261 | 180.0° | 179.9° |
C18 | C26 | C27 | C15 | 1.7° | 0.1° |
C26 | C18 | C17 | H171 | 175.4° | 179.9° |
C18 | C26 | C27 | H271 | 178.3° | 180.0° |
C26 | C18 | N19 | H191 | 8.5° | 144.5° |
C26 | C27 | C15 | C14 | 178.1° | 180.0° |
C26 | C27 | C15 | H271 | 180.0° | 180.0° |
C14 | C15 | C16 | H161 | 2.0° | 0.1° |
C14 | C15 | C27 | H271 | 1.9° | 0.0° |
C15 | C14 | N13 | H131 | 0.3° | 0.0° |
O28 | C14 | C15 | C27 | 150.8° | 180.0° |
O28 | C14 | N13 | H131 | 174.3° | 180.0° |
C02 | C03 | C12 | H031 | 121.9° | 123.4° |
C02 | C03 | C12 | H121 | 154.3° | 149.2° |
C02 | C03 | C04 | H041 | 144.0° | 149.2° |
C02 | C03 | C04 | H042 | 22.2° | 27.2° |
C03 | C02 | O29 | H1 | 179.6° | 180.0° |
O29 | C02 | C03 | C12 | 36.0° | 95.1° |
O29 | C02 | C03 | H031 | 158.1° | 28.4° |
C03 | C12 | C11 | C05 | 22.2° | 17.2° |
C12 | C03 | C04 | H041 | 91.0° | 92.6° |
C12 | C03 | C04 | H042 | 147.2° | 145.4° |
C03 | C12 | N13 | H131 | 66.7° | 18.1° |
C05 | C11 | C12 | H121 | 92.5° | 101.7° |
C05 | C11 | C10 | H101 | 178.3° | 180.0° |
C11 | C05 | C04 | H041 | 103.3° | 101.8° |
C11 | C05 | C04 | H042 | 134.9° | 136.1° |
C27 | C15 | C16 | H161 | 179.2° | 179.9° |
C15 | C27 | C26 | H261 | 178.4° | 179.9° |
C22 | C24 | H241 | H242 | 144.9° | 145.6° |
C24 | C22 | N21 | H211 | 67.0° | 25.0° |
H161 | C16 | C17 | H171 | 2.0° | 0.0° |
H121 | C12 | C03 | H031 | 32.4° | 25.8° |
H121 | C12 | N13 | H131 | 178.4° | 140.3° |
H101 | C10 | C09 | H091 | 0.7° | 0.1° |
H031 | C03 | C04 | H041 | 23.9° | 25.7° |
H031 | C03 | C04 | H042 | 97.9° | 96.3° |
H081 | C08 | C09 | H091 | 0.1° | 0.0° |
H221 | C22 | C23 | H231 | 142.7° | 145.0° |
H221 | C22 | C23 | H232 | 2.0° | 0.0° |
H221 | C22 | C24 | H241 | 142.5° | 0.1° |
H221 | C22 | C24 | H242 | 1.3° | 145.0° |
H221 | C22 | N21 | H211 | 151.4° | 170.7° |
H231 | C23 | C24 | H241 | 0.2° | 145.0° |
H231 | C23 | C24 | H242 | 141.0° | 0.0° |
H232 | C23 | C24 | H241 | 141.0° | 0.0° |
H232 | C23 | C24 | H242 | 0.3° | 145.0° |
H261 | C26 | C27 | H271 | 1.6° | 0.1° |