PMQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | O18 | doub | 1.22Å | 1.22Å | |
C17 | N19 | sing | 1.35Å | 1.35Å | |
N19 | C20 | sing | 1.46Å | 1.46Å | |
C20 | C21 | sing | 1.51Å | 1.51Å | |
C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
N19 | HN19 | sing | 0.97Å | 1.00Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C17 | OXT | sing | 1.35Å | 102.37Å | |
OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O18 | C17 | N19 | 122.8° | 120.0° |
O18 | C17 | OXT | 47.9° | 120.0° |
C17 | N19 | C20 | 127.0° | 120.0° |
C17 | N19 | HN19 | 116.5° | 120.0° |
N19 | C17 | OXT | 170.7° | 120.0° |
N19 | C20 | C21 | 102.4° | 109.4° |
C20 | N19 | HN19 | 116.4° | 120.0° |
N19 | C20 | H20 | 111.2° | 109.5° |
N19 | C20 | H20A | 111.2° | 109.5° |
C20 | C21 | C22 | 120.1° | 120.0° |
C20 | C21 | C26 | 121.0° | 120.0° |
C21 | C20 | H20 | 111.2° | 109.5° |
C21 | C20 | H20A | 111.2° | 109.4° |
C22 | C21 | C26 | 118.8° | 120.0° |
C21 | C22 | C23 | 121.2° | 120.0° |
C21 | C22 | H22 | 119.4° | 120.0° |
C21 | C26 | C25 | 119.8° | 120.0° |
C21 | C26 | H26 | 120.1° | 120.0° |
C22 | C23 | C24 | 120.0° | 120.0° |
C23 | C22 | H22 | 119.4° | 119.9° |
C22 | C23 | H23 | 120.0° | 120.0° |
C23 | C24 | C25 | 118.9° | 120.0° |
C24 | C23 | H23 | 120.0° | 120.0° |
C23 | C24 | H24 | 120.5° | 120.0° |
C24 | C25 | C26 | 121.3° | 120.0° |
C25 | C24 | H24 | 120.5° | 120.0° |
C24 | C25 | H25 | 119.3° | 120.0° |
C26 | C25 | H25 | 119.3° | 120.0° |
C25 | C26 | H26 | 120.1° | 120.0° |
H20 | C20 | H20A | 109.5° | 109.5° |
C17 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O18 | C17 | N19 | OXT | 2.0° | 179.7° |
O18 | C17 | N19 | C20 | 3.5° | 0.0° |
O18 | C17 | N19 | HN19 | 176.5° | 180.0° |
O18 | C17 | OXT | HXT | 90.0° | 0.1° |
C17 | N19 | C20 | HN19 | 180.0° | 180.0° |
C17 | N19 | C20 | C21 | 104.7° | 180.0° |
C17 | N19 | C20 | H20 | 14.2° | 60.0° |
C17 | N19 | C20 | H20A | 136.5° | 60.1° |
N19 | C17 | OXT | HXT | 90.0° | 179.7° |
N19 | C20 | C21 | H20 | 118.9° | 120.0° |
N19 | C20 | C21 | H20A | 118.8° | 119.9° |
N19 | C20 | C21 | C22 | 109.4° | 90.1° |
N19 | C20 | C21 | C26 | 67.6° | 90.3° |
N19 | C20 | H20 | H20A | 123.3° | 120.0° |
C20 | N19 | C17 | OXT | 5.5° | 179.7° |
C20 | C21 | C22 | C26 | 177.1° | 179.6° |
C20 | C21 | C22 | C23 | 177.9° | 180.0° |
C20 | C21 | C26 | C25 | 178.4° | 179.8° |
C21 | C20 | N19 | HN19 | 75.3° | 0.0° |
C21 | C20 | H20 | H20A | 123.3° | 120.0° |
C20 | C21 | C22 | H22 | 2.1° | 0.1° |
C20 | C21 | C26 | H26 | 1.6° | 0.0° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.2° | 0.1° |
C22 | C21 | C26 | C25 | 1.4° | 0.5° |
C22 | C21 | C20 | H20 | 131.7° | 30.0° |
C22 | C21 | C20 | H20A | 9.4° | 150.0° |
C21 | C22 | C23 | H23 | 179.7° | 180.0° |
C22 | C21 | C26 | H26 | 178.6° | 179.7° |
C26 | C21 | C22 | C23 | 0.8° | 0.3° |
C21 | C26 | C25 | C24 | 1.0° | 0.5° |
C21 | C26 | C25 | H26 | 180.0° | 179.8° |
C26 | C21 | C20 | H20 | 51.3° | 149.7° |
C26 | C21 | C20 | H20A | 173.6° | 29.7° |
C26 | C21 | C22 | H22 | 179.2° | 179.8° |
C21 | C26 | C25 | H25 | 179.0° | 179.7° |
C22 | C23 | C24 | H23 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.6° | 0.1° |
C22 | C23 | C24 | H24 | 179.4° | 179.9° |
C23 | C24 | C25 | H24 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 0.0° | 0.3° |
C24 | C23 | C22 | H22 | 179.8° | 180.0° |
C23 | C24 | C25 | H25 | 180.0° | 179.9° |
C24 | C25 | C26 | H25 | 180.0° | 179.8° |
C25 | C24 | C23 | H23 | 179.3° | 180.0° |
C24 | C25 | C26 | H26 | 179.0° | 179.7° |
C26 | C25 | C24 | H24 | 180.0° | 179.9° |
HN19 | N19 | C20 | H20 | 165.8° | 120.0° |
HN19 | N19 | C20 | H20A | 43.5° | 120.0° |
HN19 | N19 | C17 | OXT | 174.5° | 0.3° |
H22 | C22 | C23 | H23 | 0.2° | 0.1° |
H23 | C23 | C24 | H24 | 0.7° | 0.1° |
H24 | C24 | C25 | H25 | 0.0° | 0.1° |
H25 | C25 | C26 | H26 | 1.0° | 0.1° |