QPX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | sing | 1.43Å | 1.39Å | |
C03 | C02 | sing | 1.51Å | 1.55Å | |
N04 | C03 | doub | 1.30Å | 1.33Å | Aromatic |
C05 | N04 | sing | 1.36Å | 1.34Å | Aromatic |
C06 | C05 | doub | 1.41Å | 1.37Å | Aromatic |
N07 | C06 | sing | 1.38Å | 1.35Å | Aromatic |
C08 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
C09 | C08 | doub | 1.36Å | 1.35Å | Aromatic |
C10 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
C13 | N12 | sing | 1.46Å | 1.46Å | |
C14 | C13 | sing | 1.54Å | 1.48Å | |
O16 | C15 | doub | 1.21Å | 1.36Å | |
O17 | C15 | sing | 1.34Å | 1.23Å | |
C15 | C14 | sing | 1.51Å | 1.57Å | |
C18 | C14 | sing | 1.54Å | 1.48Å | |
C19 | C18 | sing | 1.51Å | 1.56Å | |
C20 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
O21 | C20 | sing | 1.36Å | 1.40Å | |
C22 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
N12 | C11 | sing | 1.35Å | 1.46Å | |
O26 | C11 | doub | 1.22Å | 1.19Å | |
C11 | C10 | sing | 1.48Å | 1.51Å | |
C27 | C10 | doub | 1.39Å | 1.34Å | Aromatic |
C03 | N07 | sing | 1.36Å | 1.29Å | Aromatic |
C05 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C25 | sing | 1.51Å | 1.55Å | |
C19 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | H022 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
N07 | H071 | sing | 0.97Å | 1.00Å | |
N12 | H121 | sing | 0.97Å | 1.00Å | |
O01 | H011 | sing | 0.97Å | 0.95Å | |
O17 | H2 | sing | 0.97Å | 0.95Å | |
O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 111.1° | 109.5° |
O01 | C02 | H022 | 109.1° | 109.5° |
O01 | C02 | H021 | 109.1° | 109.4° |
C02 | O01 | H011 | 109.5° | 114.0° |
C02 | C03 | N04 | 125.4° | 124.9° |
C02 | C03 | N07 | 123.8° | 125.0° |
C03 | C02 | H022 | 109.1° | 109.5° |
C03 | C02 | H021 | 109.1° | 109.5° |
C03 | N04 | C05 | 106.2° | 109.5° |
N04 | C03 | N07 | 110.8° | 110.1° |
N04 | C05 | C06 | 108.7° | 107.0° |
N04 | C05 | C27 | 131.9° | 133.5° |
C05 | C06 | N07 | 105.3° | 105.9° |
C05 | C06 | C08 | 121.9° | 120.2° |
C06 | C05 | C27 | 119.4° | 119.5° |
N07 | C06 | C08 | 132.7° | 133.9° |
C06 | N07 | C03 | 109.0° | 107.4° |
C06 | N07 | H071 | 125.5° | 126.3° |
C06 | C08 | C09 | 118.4° | 120.1° |
C06 | C08 | H081 | 120.8° | 119.9° |
C08 | C09 | C10 | 120.2° | 120.5° |
C09 | C08 | H081 | 120.8° | 120.0° |
C08 | C09 | H091 | 119.9° | 119.7° |
C09 | C10 | C11 | 120.8° | 119.9° |
C09 | C10 | C27 | 120.7° | 120.1° |
C10 | C09 | H091 | 119.9° | 119.8° |
N12 | C13 | C14 | 118.3° | 110.3° |
C13 | N12 | C11 | 122.9° | 120.0° |
N12 | C13 | C25 | 111.6° | 110.3° |
N12 | C13 | H131 | 109.5° | 110.3° |
C13 | N12 | H121 | 118.5° | 120.0° |
C13 | C14 | C15 | 109.9° | 110.8° |
C13 | C14 | C18 | 102.7° | 102.4° |
C14 | C13 | C25 | 99.1° | 105.2° |
C14 | C13 | H131 | 109.3° | 110.3° |
C13 | C14 | H141 | 111.2° | 110.8° |
O16 | C15 | O17 | 119.6° | 120.0° |
O16 | C15 | C14 | 120.3° | 120.0° |
O17 | C15 | C14 | 120.0° | 120.0° |
C15 | O17 | H2 | 109.5° | 116.9° |
C15 | C14 | C18 | 111.6° | 111.0° |
C15 | C14 | H141 | 110.0° | 110.7° |
C14 | C18 | C19 | 99.7° | 105.1° |
C18 | C14 | H141 | 111.3° | 110.8° |
C14 | C18 | H182 | 111.9° | 110.3° |
C14 | C18 | H181 | 111.9° | 110.3° |
C18 | C19 | C20 | 131.6° | 130.4° |
C18 | C19 | C25 | 107.1° | 109.8° |
C19 | C18 | H182 | 111.9° | 110.3° |
C19 | C18 | H181 | 111.8° | 110.4° |
C19 | C20 | O21 | 117.9° | 119.9° |
C19 | C20 | C22 | 120.0° | 120.1° |
C20 | C19 | C25 | 121.2° | 119.8° |
O21 | C20 | C22 | 122.1° | 120.0° |
C20 | O21 | H211 | 109.5° | 114.0° |
C20 | C22 | C23 | 118.9° | 119.9° |
C20 | C22 | H221 | 120.6° | 120.1° |
C22 | C23 | C24 | 121.2° | 120.0° |
C23 | C22 | H221 | 120.6° | 120.1° |
C22 | C23 | H231 | 119.4° | 120.1° |
C23 | C24 | C25 | 119.4° | 120.3° |
C24 | C23 | H231 | 119.4° | 120.0° |
C23 | C24 | H241 | 120.3° | 119.8° |
C24 | C25 | C13 | 133.4° | 130.4° |
C24 | C25 | C19 | 119.3° | 119.8° |
C25 | C24 | H241 | 120.3° | 119.8° |
N12 | C11 | O26 | 123.3° | 120.0° |
N12 | C11 | C10 | 115.6° | 120.0° |
C11 | N12 | H121 | 118.6° | 120.0° |
O26 | C11 | C10 | 121.0° | 120.0° |
C11 | C10 | C27 | 118.4° | 119.9° |
C10 | C27 | C05 | 119.4° | 119.6° |
C10 | C27 | H271 | 120.3° | 120.2° |
C03 | N07 | H071 | 125.5° | 126.3° |
C05 | C27 | H271 | 120.3° | 120.2° |
C13 | C25 | C19 | 107.3° | 109.8° |
C25 | C13 | H131 | 108.4° | 110.3° |
H022 | C02 | H021 | 109.5° | 109.5° |
H182 | C18 | H181 | 109.5° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | H022 | 120.2° | 120.0° |
O01 | C02 | C03 | H021 | 120.3° | 119.9° |
O01 | C02 | C03 | N04 | 18.1° | 179.7° |
O01 | C02 | C03 | N07 | 162.6° | 0.1° |
O01 | C02 | H022 | H021 | 119.3° | 119.9° |
C02 | C03 | N04 | N07 | 179.4° | 179.7° |
C02 | C03 | N04 | C05 | 178.8° | 180.0° |
C02 | C03 | N07 | C06 | 178.9° | 180.0° |
C03 | C02 | H022 | H021 | 119.3° | 120.0° |
C02 | C03 | N07 | H071 | 1.1° | 0.0° |
C03 | C02 | O01 | H011 | 180.0° | 179.9° |
C03 | N04 | C05 | C06 | 0.5° | 0.2° |
N04 | C03 | N07 | C06 | 0.5° | 0.3° |
C03 | N04 | C05 | C27 | 179.5° | 180.0° |
N04 | C03 | C02 | H022 | 102.1° | 59.7° |
N04 | C03 | C02 | H021 | 138.3° | 60.4° |
N04 | C03 | N07 | H071 | 179.6° | 179.7° |
N04 | C05 | C06 | C27 | 179.2° | 179.8° |
N04 | C05 | C06 | N07 | 0.2° | 0.0° |
N04 | C05 | C06 | C08 | 179.3° | 180.0° |
N04 | C05 | C27 | C10 | 178.7° | 179.9° |
C05 | N04 | C03 | N07 | 0.6° | 0.3° |
N04 | C05 | C27 | H271 | 1.3° | 0.1° |
C05 | C06 | N07 | C08 | 179.4° | 180.0° |
C05 | C06 | C08 | C09 | 0.5° | 0.0° |
C06 | C05 | C27 | C10 | 0.2° | 0.3° |
C05 | C06 | N07 | C03 | 0.2° | 0.2° |
C05 | C06 | C08 | H081 | 179.5° | 180.0° |
C06 | C05 | C27 | H271 | 179.8° | 179.8° |
C05 | C06 | N07 | H071 | 179.9° | 179.8° |
N07 | C06 | C08 | C09 | 178.8° | 180.0° |
C06 | N07 | C03 | H071 | 180.0° | 180.0° |
N07 | C06 | C05 | C27 | 179.4° | 179.8° |
N07 | C06 | C08 | H081 | 1.2° | 0.0° |
C06 | C08 | C09 | H081 | 180.0° | 180.0° |
C06 | C08 | C09 | C10 | 0.7° | 0.0° |
C08 | C06 | N07 | C03 | 179.6° | 179.8° |
C08 | C06 | C05 | C27 | 0.1° | 0.2° |
C06 | C08 | C09 | H091 | 179.3° | 180.0° |
C08 | C06 | N07 | H071 | 0.5° | 0.2° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 178.0° | 180.0° |
C08 | C09 | C10 | C27 | 0.4° | 0.1° |
C09 | C10 | C11 | N12 | 16.8° | 0.0° |
C09 | C10 | C11 | O26 | 167.1° | 180.0° |
C09 | C10 | C11 | C27 | 177.7° | 179.9° |
C09 | C10 | C27 | C05 | 0.1° | 0.3° |
C10 | C09 | C08 | H081 | 179.3° | 180.0° |
C09 | C10 | C27 | H271 | 179.9° | 179.8° |
N12 | C13 | C14 | C25 | 120.7° | 119.0° |
N12 | C13 | C14 | H131 | 126.1° | 122.1° |
N12 | C13 | C14 | C15 | 49.0° | 26.9° |
N12 | C13 | C14 | C18 | 167.8° | 145.3° |
N12 | C13 | C25 | C24 | 26.2° | 43.9° |
C13 | N12 | C11 | H121 | 180.0° | 180.0° |
C13 | N12 | C11 | O26 | 1.3° | 0.1° |
C13 | N12 | C11 | C10 | 177.3° | 180.0° |
N12 | C13 | C25 | H131 | 120.6° | 122.1° |
N12 | C13 | C25 | C19 | 155.6° | 136.1° |
N12 | C13 | C14 | H141 | 73.0° | 96.5° |
C13 | C14 | C15 | O16 | 51.9° | 96.4° |
C13 | C14 | C15 | O17 | 128.9° | 83.6° |
C13 | C14 | C15 | C18 | 113.2° | 113.1° |
C13 | C14 | C15 | H141 | 122.8° | 123.4° |
C13 | C14 | C18 | H141 | 119.1° | 118.2° |
C13 | C14 | C18 | C19 | 45.9° | 26.3° |
C14 | C13 | C25 | C24 | 151.6° | 162.8° |
C14 | C13 | N12 | C11 | 167.1° | 92.0° |
C14 | C13 | C25 | H131 | 113.9° | 118.9° |
C14 | C13 | C25 | C19 | 30.1° | 17.2° |
C13 | C14 | C18 | H182 | 72.5° | 92.6° |
C13 | C14 | C18 | H181 | 164.3° | 145.3° |
C14 | C13 | N12 | H121 | 12.8° | 88.0° |
O16 | C15 | O17 | C14 | 179.2° | 180.0° |
O16 | C15 | C14 | C18 | 165.1° | 16.6° |
O16 | C15 | C14 | H141 | 70.9° | 140.1° |
O16 | C15 | O17 | H2 | 0.0° | 0.0° |
O17 | C15 | C14 | C18 | 15.6° | 163.4° |
O17 | C15 | C14 | H141 | 108.4° | 39.9° |
C15 | C14 | C18 | H141 | 123.3° | 123.5° |
C15 | C14 | C18 | C19 | 71.7° | 92.0° |
C15 | C14 | C13 | C25 | 71.7° | 92.1° |
C15 | C14 | C13 | H131 | 175.1° | 149.0° |
C15 | C14 | C18 | H182 | 169.9° | 149.1° |
C15 | C14 | C18 | H181 | 46.7° | 27.0° |
C14 | C15 | O17 | H2 | 179.2° | 180.0° |
C14 | C18 | C19 | H182 | 118.4° | 118.9° |
C14 | C18 | C19 | H181 | 118.4° | 119.0° |
C14 | C18 | C19 | C20 | 152.0° | 162.9° |
C18 | C14 | C13 | C25 | 47.1° | 26.3° |
C14 | C18 | C19 | C25 | 26.5° | 17.2° |
C18 | C14 | C13 | H131 | 66.1° | 92.6° |
C14 | C18 | H182 | H181 | 124.6° | 122.1° |
C18 | C19 | C20 | C25 | 178.3° | 179.9° |
C18 | C19 | C20 | O21 | 2.3° | 0.1° |
C18 | C19 | C20 | C22 | 178.8° | 180.0° |
C18 | C19 | C25 | C24 | 179.2° | 180.0° |
C18 | C19 | C25 | C13 | 2.3° | 0.0° |
C19 | C18 | C14 | H141 | 165.0° | 144.6° |
C19 | C18 | H182 | H181 | 124.5° | 122.2° |
C19 | C20 | O21 | C22 | 178.9° | 179.9° |
C19 | C20 | C22 | C23 | 0.5° | 0.1° |
C20 | C19 | C25 | C24 | 0.5° | 0.0° |
C20 | C19 | C25 | C13 | 179.0° | 180.0° |
C20 | C19 | C18 | H182 | 89.6° | 78.2° |
C20 | C19 | C18 | H181 | 33.6° | 43.9° |
C19 | C20 | C22 | H221 | 179.6° | 180.0° |
C19 | C20 | O21 | H211 | 180.0° | 90.0° |
O21 | C20 | C22 | C23 | 179.3° | 180.0° |
O21 | C20 | C19 | C25 | 179.4° | 180.0° |
O21 | C20 | C22 | H221 | 0.7° | 0.1° |
C20 | C22 | C23 | H221 | 180.0° | 179.9° |
C20 | C22 | C23 | C24 | 0.5° | 0.1° |
C22 | C20 | C19 | C25 | 0.4° | 0.1° |
C20 | C22 | C23 | H231 | 179.5° | 179.9° |
C22 | C20 | O21 | H211 | 1.1° | 89.9° |
C22 | C23 | C24 | H231 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.5° | 0.0° |
C22 | C23 | C24 | H241 | 179.5° | 180.0° |
C23 | C24 | C25 | H241 | 180.0° | 180.0° |
C23 | C24 | C25 | C13 | 178.6° | 180.0° |
C23 | C24 | C25 | C19 | 0.5° | 0.0° |
C24 | C23 | C22 | H221 | 179.5° | 180.0° |
C24 | C25 | C13 | C19 | 178.3° | 180.0° |
C24 | C25 | C13 | H131 | 94.5° | 78.2° |
C25 | C24 | C23 | H231 | 179.5° | 179.9° |
N12 | C11 | O26 | C10 | 175.8° | 180.0° |
N12 | C11 | C10 | C27 | 160.9° | 179.9° |
C11 | N12 | C13 | C25 | 78.8° | 152.2° |
C11 | N12 | C13 | H131 | 41.2° | 30.1° |
O26 | C11 | C10 | C27 | 15.2° | 0.1° |
O26 | C11 | N12 | H121 | 178.8° | 179.9° |
C11 | C10 | C27 | C05 | 177.6° | 179.8° |
C11 | C10 | C09 | H091 | 2.0° | 0.0° |
C11 | C10 | C27 | H271 | 2.4° | 0.0° |
C10 | C11 | N12 | H121 | 2.8° | 0.0° |
C10 | C27 | C05 | H271 | 180.0° | 179.9° |
C27 | C10 | C09 | H091 | 179.6° | 179.8° |
N07 | C03 | C02 | H022 | 77.2° | 120.0° |
N07 | C03 | C02 | H021 | 42.3° | 120.0° |
C25 | C13 | C14 | H141 | 166.3° | 144.5° |
C13 | C25 | C24 | H241 | 1.4° | 0.0° |
C25 | C13 | N12 | H121 | 101.2° | 27.8° |
C19 | C25 | C13 | H131 | 83.8° | 101.8° |
C25 | C19 | C18 | H182 | 91.9° | 101.7° |
C25 | C19 | C18 | H181 | 144.9° | 136.1° |
C19 | C25 | C24 | H241 | 179.5° | 180.0° |
H022 | C02 | O01 | H011 | 59.7° | 59.9° |
H021 | C02 | O01 | H011 | 59.8° | 60.1° |
H081 | C08 | C09 | H091 | 0.7° | 0.0° |
H131 | C13 | C14 | H141 | 53.0° | 25.6° |
H131 | C13 | N12 | H121 | 138.8° | 149.9° |
H141 | C14 | C18 | H182 | 46.6° | 25.6° |
H141 | C14 | C18 | H181 | 76.6° | 96.4° |
H221 | C22 | C23 | H231 | 0.5° | 0.0° |
H231 | C23 | C24 | H241 | 0.5° | 0.1° |