QQI
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 | 1.55Å | |
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 | 1.40Å | Aromatic |
C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.51Å | 1.56Å | |
N13 | C12 | sing | 1.46Å | 1.44Å | |
C14 | N13 | sing | 1.35Å | 1.47Å | |
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 | 1.45Å | |
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 | 1.45Å | |
C26 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C27 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.48Å | 1.54Å | |
O28 | C14 | doub | 1.22Å | 1.19Å | |
C03 | C02 | sing | 1.51Å | 1.55Å | |
O29 | C02 | sing | 1.34Å | 1.26Å | |
C03 | C12 | sing | 1.54Å | 1.51Å | |
C05 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
C22 | C24 | sing | 1.53Å | 1.53Å | |
C16 | H161 | 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 | 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 | 119.9° | 120.0° |
O01 | C02 | O29 | 119.6° | 120.0° |
C03 | C04 | C05 | 103.5° | 105.2° |
C04 | C03 | C02 | 112.0° | 110.9° |
C04 | C03 | C12 | 105.1° | 102.4° |
C04 | C03 | H031 | 109.9° | 111.0° |
C03 | C04 | H041 | 111.0° | 110.3° |
C03 | C04 | H042 | 110.9° | 110.3° |
C04 | C05 | C06 | 132.0° | 130.4° |
C04 | C05 | C11 | 108.9° | 109.8° |
C05 | C04 | H041 | 110.9° | 110.3° |
C05 | C04 | H042 | 111.0° | 110.4° |
C05 | C06 | O07 | 121.1° | 119.9° |
C05 | C06 | C08 | 120.1° | 120.1° |
C06 | C05 | C11 | 119.1° | 119.8° |
O07 | C06 | C08 | 118.7° | 120.0° |
C06 | O07 | H071 | 109.5° | 114.0° |
C06 | C08 | C09 | 120.7° | 119.9° |
C06 | C08 | H081 | 119.7° | 120.0° |
C08 | C09 | C10 | 119.7° | 120.0° |
C09 | C08 | H081 | 119.7° | 120.1° |
C08 | C09 | H091 | 120.1° | 120.0° |
C09 | C10 | C11 | 119.7° | 120.3° |
C09 | C10 | H101 | 120.2° | 119.9° |
C10 | C09 | H091 | 120.1° | 120.0° |
C10 | C11 | C12 | 131.8° | 130.3° |
C10 | C11 | C05 | 120.7° | 119.9° |
C11 | C10 | H101 | 120.2° | 119.8° |
C11 | C12 | N13 | 111.7° | 110.3° |
C11 | C12 | C03 | 103.5° | 105.1° |
C12 | C11 | C05 | 107.5° | 109.7° |
C11 | C12 | H121 | 108.6° | 110.3° |
C12 | N13 | C14 | 119.0° | 120.0° |
N13 | C12 | C03 | 113.6° | 110.4° |
N13 | C12 | H121 | 110.1° | 110.3° |
C12 | N13 | H131 | 120.5° | 120.1° |
N13 | C14 | C15 | 117.2° | 120.0° |
N13 | C14 | O28 | 121.6° | 120.0° |
C14 | N13 | H131 | 120.5° | 120.0° |
C15 | C16 | N17 | 120.9° | 120.5° |
C16 | C15 | C14 | 120.6° | 120.5° |
C16 | C15 | C27 | 120.1° | 119.0° |
C15 | C16 | H161 | 119.5° | 119.7° |
C16 | N17 | C18 | 119.4° | 121.7° |
N17 | C16 | H161 | 119.6° | 119.7° |
N17 | C18 | N19 | 122.3° | 119.6° |
N17 | C18 | C26 | 123.3° | 120.9° |
N19 | C20 | N21 | 112.1° | 120.0° |
N19 | C20 | O25 | 124.3° | 120.0° |
C20 | N19 | C18 | 124.5° | 120.0° |
C20 | N19 | H191 | 117.8° | 120.0° |
N21 | C22 | C23 | 112.7° | 117.5° |
C22 | N21 | C20 | 121.9° | 120.0° |
N21 | C22 | C24 | 114.2° | 117.5° |
N21 | C22 | H221 | 119.7° | 115.5° |
C22 | N21 | H211 | 119.0° | 120.0° |
C22 | C23 | C24 | 60.1° | 60.0° |
C23 | C22 | C24 | 60.0° | 60.0° |
C23 | C22 | H221 | 118.1° | 117.6° |
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° | 117.5° |
C23 | C24 | H241 | 120.0° | 117.6° |
C23 | C24 | H242 | 120.0° | 117.5° |
N21 | C20 | O25 | 123.7° | 120.1° |
C20 | N21 | H211 | 119.1° | 120.0° |
N19 | C18 | C26 | 114.3° | 119.5° |
C18 | N19 | H191 | 117.7° | 120.0° |
C18 | C26 | C27 | 118.5° | 119.4° |
C18 | C26 | H261 | 120.7° | 120.3° |
C26 | C27 | C15 | 117.7° | 118.5° |
C27 | C26 | H261 | 120.7° | 120.3° |
C26 | C27 | H271 | 121.2° | 120.8° |
C15 | C14 | O28 | 121.1° | 120.0° |
C14 | C15 | C27 | 119.2° | 120.5° |
C03 | C02 | O29 | 120.5° | 120.0° |
C02 | C03 | C12 | 111.3° | 110.8° |
C02 | C03 | H031 | 109.0° | 110.7° |
C02 | O29 | H1 | 109.5° | 117.1° |
C03 | C12 | H121 | 109.1° | 110.3° |
C12 | C03 | H031 | 109.5° | 110.8° |
C15 | C27 | H271 | 121.1° | 120.7° |
C24 | C22 | H221 | 118.0° | 117.5° |
C22 | C24 | H241 | 120.0° | 117.5° |
C22 | C24 | H242 | 120.0° | 117.5° |
H041 | C04 | H042 | 109.5° | 110.3° |
H232 | C23 | H231 | 109.5° | 115.5° |
H241 | C24 | H242 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | C04 | 162.3° | 17.8° |
O01 | C02 | C03 | O29 | 180.0° | 180.0° |
O01 | C02 | C03 | C12 | 80.3° | 95.1° |
O01 | C02 | C03 | H031 | 40.6° | 141.5° |
O01 | C02 | O29 | H1 | 0.0° | 0.0° |
C03 | C04 | C05 | H041 | 119.1° | 118.9° |
C03 | C04 | C05 | H042 | 119.1° | 118.9° |
C03 | C04 | C05 | C06 | 159.5° | 162.8° |
C04 | C03 | C12 | C11 | 32.8° | 26.3° |
C04 | C03 | C12 | N13 | 88.5° | 92.6° |
C04 | C03 | C02 | C12 | 117.4° | 113.0° |
C04 | C03 | C02 | H031 | 121.8° | 123.7° |
C04 | C03 | C02 | O29 | 17.7° | 162.1° |
C04 | C03 | C12 | H031 | 118.0° | 118.5° |
C03 | C04 | C05 | C11 | 20.4° | 17.2° |
C04 | C03 | C12 | H121 | 148.2° | 145.3° |
C03 | C04 | H041 | H042 | 122.8° | 122.0° |
C04 | C05 | C06 | C11 | 180.0° | 180.0° |
C04 | C05 | C06 | O07 | 0.5° | 0.0° |
C04 | C05 | C06 | C08 | 179.6° | 180.0° |
C04 | C05 | C11 | C10 | 179.8° | 180.0° |
C04 | C05 | C11 | C12 | 0.0° | 0.0° |
C05 | C04 | C03 | C02 | 153.7° | 144.5° |
C05 | C04 | C03 | C12 | 32.7° | 26.3° |
C05 | C04 | C03 | H031 | 85.1° | 92.0° |
C05 | C04 | H041 | H042 | 122.8° | 122.2° |
C05 | C06 | O07 | C08 | 179.1° | 180.0° |
C05 | C06 | C08 | C09 | 0.4° | 0.1° |
C06 | C05 | C11 | C10 | 0.2° | 0.0° |
C06 | C05 | C11 | C12 | 179.9° | 180.0° |
C06 | C05 | C04 | H041 | 81.4° | 78.3° |
C06 | C05 | C04 | H042 | 40.5° | 43.8° |
C05 | C06 | C08 | H081 | 179.6° | 180.0° |
C05 | C06 | O07 | H071 | 180.0° | 90.0° |
O07 | C06 | C08 | C09 | 179.6° | 180.0° |
O07 | C06 | C05 | C11 | 179.4° | 180.0° |
O07 | C06 | C08 | H081 | 0.4° | 0.0° |
C06 | C08 | C09 | H081 | 180.0° | 180.0° |
C06 | C08 | C09 | C10 | 0.4° | 0.0° |
C08 | C06 | C05 | C11 | 0.3° | 0.1° |
C06 | C08 | C09 | H091 | 179.6° | 179.9° |
C08 | C06 | O07 | H071 | 0.9° | 90.0° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 0.2° | 0.0° |
C08 | C09 | C10 | H101 | 179.8° | 179.9° |
C09 | C10 | C11 | H101 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 179.8° | 180.0° |
C09 | C10 | C11 | C05 | 0.1° | 0.0° |
C10 | C09 | C08 | H081 | 179.6° | 180.0° |
C10 | C11 | C12 | C05 | 179.7° | 180.0° |
C10 | C11 | C12 | N13 | 77.8° | 78.2° |
C10 | C11 | C12 | C03 | 159.7° | 162.8° |
C10 | C11 | C12 | H121 | 43.8° | 43.9° |
C11 | C10 | C09 | H091 | 179.7° | 179.9° |
C11 | C12 | N13 | C03 | 116.6° | 115.7° |
C11 | C12 | N13 | H121 | 120.7° | 122.1° |
C11 | C12 | N13 | C14 | 64.0° | 91.2° |
C11 | C12 | C03 | C02 | 154.2° | 144.6° |
C11 | C12 | C03 | H121 | 115.4° | 118.9° |
C12 | C11 | C10 | H101 | 0.2° | 0.0° |
C11 | C12 | C03 | H031 | 85.2° | 92.1° |
C11 | C12 | N13 | H131 | 116.0° | 88.8° |
C12 | N13 | C14 | H131 | 180.0° | 180.0° |
C12 | N13 | C14 | C15 | 178.0° | 180.0° |
C12 | N13 | C14 | O28 | 0.7° | 0.0° |
N13 | C12 | C03 | C02 | 33.0° | 25.6° |
N13 | C12 | C03 | H121 | 123.3° | 122.1° |
N13 | C12 | C11 | C05 | 102.5° | 101.8° |
N13 | C12 | C03 | H031 | 153.5° | 148.9° |
N13 | C14 | C15 | C16 | 161.6° | 0.0° |
N13 | C14 | C15 | O28 | 177.3° | 180.0° |
C14 | N13 | C12 | C03 | 179.5° | 153.1° |
N13 | C14 | C15 | C27 | 15.9° | 180.0° |
C14 | N13 | C12 | H121 | 56.7° | 30.9° |
C15 | C16 | N17 | H161 | 180.0° | 179.9° |
C15 | C16 | N17 | C18 | 0.2° | 0.0° |
C16 | C15 | C27 | C26 | 1.2° | 0.0° |
C16 | C15 | C14 | C27 | 177.5° | 180.0° |
C16 | C15 | C14 | O28 | 15.6° | 180.0° |
C16 | C15 | C27 | H271 | 178.8° | 180.0° |
C16 | N17 | C18 | N19 | 178.7° | 179.7° |
C16 | N17 | C18 | C26 | 1.4° | 0.0° |
N17 | C16 | C15 | C14 | 178.5° | 180.0° |
N17 | C16 | C15 | C27 | 1.1° | 0.0° |
N17 | C18 | N19 | C20 | 2.5° | 5.6° |
N17 | C18 | N19 | C26 | 177.5° | 179.7° |
N17 | C18 | C26 | C27 | 1.2° | 0.0° |
C18 | N17 | C16 | H161 | 179.8° | 179.9° |
N17 | C18 | C26 | H261 | 178.7° | 180.0° |
N17 | C18 | N19 | H191 | 177.5° | 174.6° |
N19 | C20 | N21 | C22 | 179.6° | 180.0° |
N19 | C20 | N21 | O25 | 179.2° | 179.9° |
C20 | N19 | C18 | H191 | 180.0° | 179.9° |
C20 | N19 | C18 | C26 | 175.1° | 174.7° |
N19 | C20 | N21 | H211 | 0.4° | 0.1° |
N21 | C22 | C23 | C24 | 105.7° | 107.5° |
N21 | C22 | C23 | H221 | 146.4° | 145.1° |
C22 | N21 | C20 | H211 | 180.0° | 179.9° |
C22 | N21 | C20 | O25 | 0.3° | 0.0° |
N21 | C22 | C24 | H221 | 148.7° | 144.9° |
N21 | C22 | C23 | H232 | 3.8° | 0.0° |
N21 | C22 | C23 | H231 | 144.8° | 145.0° |
N21 | C22 | C24 | H241 | 6.1° | 145.0° |
N21 | C22 | C24 | H242 | 147.2° | 0.0° |
C22 | C23 | C24 | H232 | 109.5° | 107.5° |
C22 | C23 | C24 | H231 | 109.5° | 107.5° |
C23 | C22 | N21 | C20 | 173.1° | 136.4° |
C23 | C22 | C24 | H221 | 108.0° | 107.6° |
C22 | C23 | H232 | H231 | 144.7° | 145.7° |
C22 | C23 | C24 | H241 | 109.4° | 107.5° |
C22 | C23 | C24 | H242 | 109.4° | 107.5° |
C23 | C22 | N21 | H211 | 6.9° | 43.6° |
C24 | C23 | H232 | H231 | 144.7° | 145.6° |
C23 | C24 | H241 | H242 | 144.8° | 145.7° |
N21 | C20 | N19 | C18 | 178.4° | 174.8° |
C20 | N21 | C22 | C24 | 120.8° | 155.0° |
C20 | N21 | C22 | H221 | 27.3° | 9.4° |
N21 | C20 | N19 | H191 | 1.7° | 5.1° |
O25 | C20 | N19 | C18 | 2.4° | 5.3° |
O25 | C20 | N19 | H191 | 177.6° | 174.9° |
O25 | C20 | N21 | H211 | 179.6° | 180.0° |
N19 | C18 | C26 | C27 | 178.7° | 179.7° |
N19 | C18 | C26 | H261 | 1.3° | 0.3° |
C18 | C26 | C27 | H261 | 180.0° | 180.0° |
C18 | C26 | C27 | C15 | 0.1° | 0.0° |
C18 | C26 | C27 | H271 | 179.9° | 180.0° |
C26 | C18 | N19 | H191 | 5.0° | 5.1° |
C26 | C27 | C15 | C14 | 178.7° | 180.0° |
C26 | C27 | C15 | H271 | 180.0° | 180.0° |
C14 | C15 | C16 | H161 | 1.5° | 0.1° |
C14 | C15 | C27 | H271 | 1.3° | 0.0° |
C15 | C14 | N13 | H131 | 2.1° | 0.0° |
O28 | C14 | C15 | C27 | 166.9° | 0.0° |
O28 | C14 | N13 | H131 | 179.3° | 180.0° |
C02 | C03 | C12 | H031 | 120.6° | 123.3° |
C02 | C03 | C12 | H121 | 90.3° | 96.5° |
C02 | C03 | C04 | H041 | 34.6° | 25.6° |
C02 | C03 | C04 | H042 | 87.3° | 96.4° |
C03 | C02 | O29 | H1 | 180.0° | 179.9° |
O29 | C02 | C03 | C12 | 99.6° | 84.9° |
O29 | C02 | C03 | H031 | 139.5° | 38.4° |
C03 | C12 | C11 | C05 | 20.0° | 17.2° |
C12 | C03 | C04 | H041 | 86.4° | 92.6° |
C12 | C03 | C04 | H042 | 151.7° | 145.4° |
C03 | C12 | N13 | H131 | 0.6° | 26.9° |
C05 | C11 | C12 | H121 | 135.9° | 136.1° |
C05 | C11 | C10 | H101 | 179.9° | 180.0° |
C11 | C05 | C04 | H041 | 98.6° | 101.7° |
C11 | C05 | C04 | H042 | 139.5° | 136.1° |
C27 | C15 | C16 | H161 | 179.0° | 180.0° |
C15 | C27 | C26 | H261 | 179.9° | 180.0° |
C22 | C24 | H241 | H242 | 144.8° | 145.7° |
C24 | C22 | N21 | H211 | 59.2° | 25.1° |
H121 | C12 | C03 | H031 | 30.2° | 26.8° |
H121 | C12 | N13 | H131 | 123.3° | 149.1° |
H101 | C10 | C09 | H091 | 0.3° | 0.1° |
H031 | C03 | C04 | H041 | 155.9° | 149.1° |
H031 | C03 | C04 | H042 | 34.0° | 27.1° |
H081 | C08 | C09 | H091 | 0.4° | 0.0° |
H221 | C22 | C23 | H232 | 142.6° | 145.0° |
H221 | C22 | C23 | H231 | 1.6° | 0.0° |
H221 | C22 | C24 | H241 | 142.6° | 0.0° |
H221 | C22 | C24 | H242 | 1.5° | 145.0° |
H221 | C22 | N21 | H211 | 152.7° | 170.7° |
H232 | C23 | C24 | H241 | 0.1° | 145.0° |
H232 | C23 | C24 | H242 | 141.1° | 0.0° |
H231 | C23 | C24 | H241 | 141.1° | 0.0° |
H231 | C23 | C24 | H242 | 0.1° | 145.0° |
H261 | C26 | C27 | H271 | 0.1° | 0.0° |