QQ2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
C1 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
C5 | N19 | sing | 1.39Å | 1.42Å | |
C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C3 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
C3 | N7 | sing | 1.39Å | 1.38Å | |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C33 | sing | 1.51Å | 1.50Å | |
C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C8 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
C8 | N7 | sing | 1.40Å | 1.38Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C17 | C16 | sing | 1.47Å | 1.50Å | |
C17 | N18 | trip | 1.14Å | 1.19Å | |
C16 | N7 | sing | 1.46Å | 1.48Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C13 | CL1 | sing | 1.74Å | 1.77Å | |
C20 | N19 | sing | 1.40Å | 1.37Å | |
C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
N19 | H19 | sing | 0.97Å | 1.00Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
C23 | O26 | sing | 1.36Å | 1.38Å | |
C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
O26 | C27 | sing | 1.43Å | 1.43Å | |
C27 | C28 | sing | 1.53Å | 1.55Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C28 | C29 | sing | 1.53Å | 1.55Å | |
C28 | O33 | sing | 1.43Å | 1.44Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C29 | N30 | sing | 1.47Å | 1.50Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
N30 | C31 | sing | 1.47Å | 1.47Å | |
N30 | C32 | sing | 1.47Å | 1.47Å | |
C31 | H311 | sing | 1.09Å | 1.10Å | |
C31 | H312 | sing | 1.09Å | 1.10Å | |
C31 | H313 | sing | 1.09Å | 1.10Å | |
C32 | H321 | sing | 1.09Å | 1.10Å | |
C32 | H322 | sing | 1.09Å | 1.10Å | |
C32 | H323 | sing | 1.09Å | 1.10Å | |
O33 | H33 | sing | 0.97Å | 0.95Å | |
C33 | H331 | sing | 1.09Å | 1.10Å | |
C33 | H332 | sing | 1.09Å | 1.10Å | |
C33 | H333 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C22 | C23 | 122.4° | 120.0° |
C21 | C22 | H22 | 118.8° | 120.0° |
C22 | C21 | C20 | 118.7° | 120.0° |
C22 | C21 | H21 | 120.7° | 120.0° |
C23 | C22 | H22 | 118.8° | 120.0° |
C22 | C23 | C24 | 118.6° | 120.0° |
C22 | C23 | O26 | 117.9° | 120.0° |
N2 | C1 | N6 | 122.9° | 121.9° |
N2 | C1 | H1 | 118.6° | 119.0° |
C1 | N2 | C3 | 121.2° | 120.9° |
N6 | C1 | H1 | 118.6° | 119.1° |
C1 | N6 | C5 | 120.3° | 120.9° |
C4 | C5 | N6 | 117.9° | 119.0° |
C4 | C5 | N19 | 124.8° | 120.5° |
C5 | C4 | C3 | 121.0° | 118.2° |
C5 | C4 | H4 | 119.5° | 120.9° |
N6 | C5 | N19 | 117.2° | 120.5° |
C5 | N19 | C20 | 127.3° | 120.0° |
C5 | N19 | H19 | 116.4° | 120.0° |
C3 | C4 | H4 | 119.5° | 120.9° |
C4 | C3 | N2 | 116.7° | 119.0° |
C4 | C3 | N7 | 123.4° | 120.5° |
N2 | C3 | N7 | 119.9° | 120.5° |
C3 | N7 | C8 | 119.8° | 120.0° |
C3 | N7 | C16 | 121.1° | 119.9° |
C10 | C11 | C12 | 119.6° | 120.1° |
C10 | C11 | H11 | 120.2° | 119.9° |
C11 | C10 | C9 | 121.0° | 120.1° |
C11 | C10 | C33 | 119.5° | 120.0° |
C12 | C11 | H11 | 120.2° | 119.9° |
C11 | C12 | C13 | 119.1° | 120.1° |
C11 | C12 | H12 | 120.4° | 119.9° |
C9 | C10 | C33 | 119.5° | 120.0° |
C10 | C9 | C8 | 120.5° | 120.0° |
C10 | C9 | H9 | 119.7° | 120.0° |
C10 | C33 | H331 | 109.5° | 109.5° |
C10 | C33 | H332 | 109.5° | 109.4° |
C10 | C33 | H333 | 109.5° | 109.5° |
C8 | C9 | H9 | 119.7° | 120.0° |
C9 | C8 | C13 | 117.1° | 119.8° |
C9 | C8 | N7 | 118.9° | 120.1° |
C13 | C8 | N7 | 124.0° | 120.1° |
C8 | C13 | C12 | 122.6° | 119.9° |
C8 | C13 | CL1 | 122.6° | 120.0° |
C8 | N7 | C16 | 119.1° | 120.0° |
C13 | C12 | H12 | 120.5° | 120.0° |
C12 | C13 | CL1 | 114.9° | 120.1° |
C16 | C17 | N18 | 178.2° | 180.0° |
C17 | C16 | N7 | 112.5° | 109.5° |
C17 | C16 | H161 | 107.8° | 109.4° |
C17 | C16 | H162 | 108.5° | 109.5° |
N7 | C16 | H161 | 107.8° | 109.5° |
N7 | C16 | H162 | 108.5° | 109.5° |
H161 | C16 | H162 | 111.8° | 109.4° |
N19 | C20 | C21 | 121.2° | 120.0° |
N19 | C20 | C25 | 119.0° | 120.0° |
C20 | N19 | H19 | 116.3° | 120.0° |
C21 | C20 | C25 | 119.8° | 120.0° |
C20 | C21 | H21 | 120.6° | 120.0° |
C20 | C25 | C24 | 121.7° | 120.0° |
C20 | C25 | H25 | 119.1° | 120.0° |
C24 | C23 | O26 | 123.5° | 120.0° |
C23 | C24 | C25 | 118.8° | 120.0° |
C23 | C24 | H24 | 120.6° | 120.0° |
C23 | O26 | C27 | 123.9° | 106.8° |
C25 | C24 | H24 | 120.6° | 120.0° |
C24 | C25 | H25 | 119.1° | 120.0° |
O26 | C27 | C28 | 116.3° | 109.5° |
O26 | C27 | H271 | 105.7° | 109.5° |
O26 | C27 | H272 | 107.2° | 109.4° |
C28 | C27 | H271 | 105.7° | 109.5° |
C28 | C27 | H272 | 107.3° | 109.5° |
C27 | C28 | C29 | 117.2° | 109.5° |
C27 | C28 | O33 | 108.2° | 109.5° |
C27 | C28 | H28 | 105.1° | 109.5° |
H271 | C27 | H272 | 115.0° | 109.4° |
C29 | C28 | O33 | 110.2° | 109.5° |
C29 | C28 | H28 | 103.0° | 109.5° |
C28 | C29 | N30 | 109.6° | 109.5° |
C28 | C29 | H291 | 109.4° | 109.5° |
C28 | C29 | H292 | 109.4° | 109.5° |
O33 | C28 | H28 | 113.0° | 109.5° |
C28 | O33 | H33 | 109.5° | 106.8° |
N30 | C29 | H291 | 109.4° | 109.5° |
N30 | C29 | H292 | 109.4° | 109.4° |
C29 | N30 | C31 | 120.3° | 106.7° |
C29 | N30 | C32 | 122.9° | 106.6° |
H291 | C29 | H292 | 109.6° | 109.5° |
C31 | N30 | C32 | 116.4° | 106.7° |
N30 | C31 | H311 | 109.4° | 109.5° |
N30 | C31 | H312 | 109.5° | 109.5° |
N30 | C31 | H313 | 109.5° | 109.5° |
N30 | C32 | H321 | 109.4° | 109.5° |
N30 | C32 | H322 | 109.5° | 109.4° |
N30 | C32 | H323 | 109.5° | 109.5° |
H311 | C31 | H312 | 109.5° | 109.5° |
H311 | C31 | H313 | 109.5° | 109.4° |
H312 | C31 | H313 | 109.4° | 109.4° |
H321 | C32 | H322 | 109.5° | 109.5° |
H321 | C32 | H323 | 109.5° | 109.5° |
H322 | C32 | H323 | 109.4° | 109.4° |
H331 | C33 | H332 | 109.5° | 109.5° |
H331 | C33 | H333 | 109.5° | 109.5° |
H332 | C33 | H333 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C22 | C21 | C20 | N19 | 179.5° | 179.9° |
C22 | C21 | C20 | H21 | 180.0° | 179.9° |
C22 | C21 | C20 | C25 | 0.4° | 0.0° |
C21 | C22 | C23 | C24 | 0.3° | 0.3° |
C21 | C22 | C23 | O26 | 179.6° | 180.0° |
C23 | C22 | C21 | C20 | 0.1° | 0.0° |
C23 | C22 | C21 | H21 | 179.9° | 180.0° |
C22 | C23 | C24 | O26 | 179.2° | 179.8° |
C22 | C23 | C24 | C25 | 0.0° | 0.5° |
C22 | C23 | C24 | H24 | 180.0° | 179.9° |
C22 | C23 | O26 | C27 | 175.7° | 180.0° |
H22 | C22 | C21 | C20 | 179.9° | 179.9° |
H22 | C22 | C21 | H21 | 0.1° | 0.1° |
H22 | C22 | C23 | C24 | 179.7° | 179.8° |
H22 | C22 | C23 | O26 | 0.4° | 0.1° |
N2 | C1 | N6 | H1 | 180.0° | 179.8° |
N2 | C1 | N6 | C5 | 1.2° | 0.5° |
C1 | N2 | C3 | C4 | 0.1° | 0.0° |
C1 | N2 | C3 | N7 | 179.1° | 180.0° |
C1 | N6 | C5 | C4 | 1.2° | 0.5° |
C1 | N6 | C5 | N19 | 179.4° | 179.7° |
N6 | C1 | N2 | C3 | 0.6° | 0.3° |
H1 | C1 | N6 | C5 | 178.7° | 179.7° |
H1 | C1 | N2 | C3 | 179.3° | 180.0° |
C4 | C5 | N6 | N19 | 179.4° | 179.8° |
C5 | C4 | C3 | H4 | 180.0° | 180.0° |
C5 | C4 | C3 | N2 | 0.1° | 0.1° |
C5 | C4 | C3 | N7 | 179.1° | 180.0° |
C4 | C5 | N19 | C20 | 12.1° | 174.0° |
C4 | C5 | N19 | H19 | 167.9° | 6.1° |
N6 | C5 | C4 | C3 | 0.7° | 0.2° |
N6 | C5 | C4 | H4 | 179.3° | 179.7° |
N6 | C5 | N19 | C20 | 168.5° | 6.2° |
N6 | C5 | N19 | H19 | 11.5° | 173.7° |
N19 | C5 | C4 | C3 | 179.9° | 180.0° |
N19 | C5 | C4 | H4 | 0.1° | 0.0° |
C5 | N19 | C20 | H19 | 180.0° | 180.0° |
C5 | N19 | C20 | C21 | 28.5° | 35.5° |
C5 | N19 | C20 | C25 | 151.4° | 144.5° |
C4 | C3 | N2 | N7 | 179.2° | 179.9° |
C4 | C3 | N7 | C8 | 17.5° | 175.0° |
C4 | C3 | N7 | C16 | 162.6° | 5.0° |
H4 | C4 | C3 | N2 | 179.9° | 180.0° |
H4 | C4 | C3 | N7 | 0.9° | 0.1° |
N2 | C3 | N7 | C8 | 161.7° | 4.9° |
N2 | C3 | N7 | C16 | 18.3° | 175.1° |
C3 | N7 | C8 | C9 | 90.5° | 90.0° |
C3 | N7 | C8 | C13 | 89.1° | 90.2° |
C3 | N7 | C8 | C16 | 180.0° | 180.0° |
C3 | N7 | C16 | C17 | 86.9° | 60.0° |
C3 | N7 | C16 | H161 | 31.8° | 180.0° |
C3 | N7 | C16 | H162 | 153.1° | 60.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C11 | C10 | C9 | C33 | 179.4° | 180.0° |
C11 | C10 | C9 | C8 | 0.9° | 0.0° |
C11 | C10 | C9 | H9 | 179.1° | 180.0° |
C10 | C11 | C12 | C13 | 0.4° | 0.3° |
C10 | C11 | C12 | H12 | 179.6° | 179.9° |
C11 | C10 | C33 | H331 | 96.9° | 89.9° |
C11 | C10 | C33 | H332 | 143.1° | 30.0° |
C11 | C10 | C33 | H333 | 23.2° | 150.0° |
C12 | C11 | C10 | C9 | 1.0° | 0.0° |
C12 | C11 | C10 | C33 | 179.6° | 180.0° |
C11 | C12 | C13 | C8 | 0.4° | 0.5° |
C11 | C12 | C13 | H12 | 180.0° | 179.8° |
C11 | C12 | C13 | CL1 | 179.7° | 179.9° |
H11 | C11 | C10 | C9 | 178.9° | 180.0° |
H11 | C11 | C10 | C33 | 0.4° | 0.0° |
H11 | C11 | C12 | C13 | 179.6° | 179.7° |
H11 | C11 | C12 | H12 | 0.4° | 0.0° |
C10 | C9 | C8 | H9 | 180.0° | 180.0° |
C10 | C9 | C8 | C13 | 0.1° | 0.2° |
C10 | C9 | C8 | N7 | 179.4° | 179.9° |
C9 | C10 | C33 | H331 | 83.8° | 90.1° |
C9 | C10 | C33 | H332 | 36.3° | 150.0° |
C9 | C10 | C33 | H333 | 156.2° | 30.0° |
C33 | C10 | C9 | C8 | 179.7° | 180.0° |
C33 | C10 | C9 | H9 | 0.3° | 0.0° |
C10 | C33 | H331 | H332 | 120.0° | 120.0° |
C10 | C33 | H331 | H333 | 120.0° | 120.0° |
C10 | C33 | H332 | H333 | 120.0° | 120.0° |
C9 | C8 | C13 | N7 | 179.6° | 179.7° |
C9 | C8 | C13 | C12 | 0.5° | 0.5° |
C9 | C8 | N7 | C16 | 89.5° | 90.0° |
C9 | C8 | C13 | CL1 | 179.6° | 180.0° |
H9 | C9 | C8 | C13 | 179.9° | 179.8° |
H9 | C9 | C8 | N7 | 0.6° | 0.0° |
C8 | C13 | C12 | CL1 | 179.9° | 179.5° |
C8 | C13 | C12 | H12 | 179.6° | 179.7° |
C13 | C8 | N7 | C16 | 90.9° | 89.7° |
N7 | C8 | C13 | C12 | 179.9° | 179.8° |
C8 | N7 | C16 | C17 | 93.1° | 119.9° |
C8 | N7 | C16 | H161 | 148.2° | 0.0° |
C8 | N7 | C16 | H162 | 26.9° | 120.0° |
N7 | C8 | C13 | CL1 | 0.0° | 0.2° |
H12 | C12 | C13 | CL1 | 0.3° | 0.2° |
C17 | C16 | N7 | H161 | 118.7° | 119.9° |
C17 | C16 | N7 | H162 | 120.0° | 120.1° |
C17 | C16 | H161 | H162 | 119.2° | 120.0° |
N18 | C17 | C16 | N7 | 136.2° | 169.2° |
N18 | C17 | C16 | H161 | 17.5° | 49.2° |
N18 | C17 | C16 | H162 | 103.8° | 70.7° |
N7 | C16 | H161 | H162 | 119.2° | 120.1° |
N19 | C20 | C21 | C25 | 179.9° | 180.0° |
N19 | C20 | C21 | H21 | 0.4° | 0.0° |
N19 | C20 | C25 | C24 | 179.3° | 179.7° |
N19 | C20 | C25 | H25 | 0.8° | 0.0° |
C21 | C20 | N19 | H19 | 151.5° | 144.5° |
C21 | C20 | C25 | C24 | 0.7° | 0.2° |
C21 | C20 | C25 | H25 | 179.3° | 180.0° |
C25 | C20 | N19 | H19 | 28.5° | 35.5° |
C25 | C20 | C21 | H21 | 179.6° | 180.0° |
C20 | C25 | C24 | C23 | 0.5° | 0.5° |
C20 | C25 | C24 | H25 | 180.0° | 179.8° |
C20 | C25 | C24 | H24 | 179.5° | 180.0° |
C23 | C24 | C25 | H24 | 180.0° | 179.6° |
C23 | C24 | C25 | H25 | 179.5° | 179.8° |
C24 | C23 | O26 | C27 | 5.0° | 0.2° |
O26 | C23 | C24 | C25 | 179.3° | 179.7° |
O26 | C23 | C24 | H24 | 0.8° | 0.2° |
C23 | O26 | C27 | C28 | 160.4° | 180.0° |
C23 | O26 | C27 | H271 | 82.7° | 59.9° |
C23 | O26 | C27 | H272 | 40.3° | 60.0° |
H24 | C24 | C25 | H25 | 0.5° | 0.2° |
O26 | C27 | C28 | H271 | 116.9° | 120.0° |
O26 | C27 | C28 | H272 | 120.0° | 120.0° |
O26 | C27 | H271 | H272 | 118.0° | 119.9° |
O26 | C27 | C28 | C29 | 4.6° | 175.0° |
O26 | C27 | C28 | O33 | 120.7° | 65.0° |
O26 | C27 | C28 | H28 | 118.3° | 55.0° |
C28 | C27 | H271 | H272 | 118.1° | 120.0° |
C27 | C28 | C29 | O33 | 124.3° | 120.0° |
C27 | C28 | C29 | H28 | 114.9° | 120.0° |
C27 | C28 | O33 | H28 | 116.0° | 120.0° |
C27 | C28 | C29 | N30 | 178.8° | 175.0° |
C27 | C28 | C29 | H291 | 58.9° | 65.0° |
C27 | C28 | C29 | H292 | 61.2° | 55.0° |
C27 | C28 | O33 | H33 | 95.1° | 60.0° |
H271 | C27 | C28 | C29 | 112.3° | 65.0° |
H271 | C27 | C28 | O33 | 122.4° | 55.0° |
H271 | C27 | C28 | H28 | 1.4° | 175.0° |
H272 | C27 | C28 | C29 | 124.6° | 55.0° |
H272 | C27 | C28 | O33 | 0.7° | 175.0° |
H272 | C27 | C28 | H28 | 121.7° | 65.0° |
C29 | C28 | O33 | H28 | 114.6° | 120.0° |
C28 | C29 | N30 | H291 | 119.9° | 120.1° |
C28 | C29 | N30 | H292 | 120.0° | 119.9° |
C28 | C29 | H291 | H292 | 120.0° | 120.0° |
C28 | C29 | N30 | C31 | 130.2° | 170.0° |
C28 | C29 | N30 | C32 | 57.6° | 76.2° |
C29 | C28 | O33 | H33 | 34.2° | 60.0° |
O33 | C28 | C29 | N30 | 54.5° | 65.1° |
O33 | C28 | C29 | H291 | 65.4° | 55.0° |
O33 | C28 | C29 | H292 | 174.5° | 175.0° |
H28 | C28 | C29 | N30 | 66.3° | 55.0° |
H28 | C28 | C29 | H291 | 173.8° | 175.0° |
H28 | C28 | C29 | H292 | 53.7° | 65.0° |
H28 | C28 | O33 | H33 | 148.9° | 180.0° |
N30 | C29 | H291 | H292 | 120.0° | 120.0° |
C29 | N30 | C31 | C32 | 172.7° | 113.7° |
C29 | N30 | C31 | H311 | 147.7° | 179.9° |
C29 | N30 | C31 | H312 | 27.7° | 60.0° |
C29 | N30 | C31 | H313 | 92.3° | 60.0° |
C29 | N30 | C32 | H321 | 152.0° | 66.2° |
C29 | N30 | C32 | H322 | 32.0° | 173.8° |
C29 | N30 | C32 | H323 | 88.0° | 53.9° |
H291 | C29 | N30 | C31 | 10.2° | 70.0° |
H291 | C29 | N30 | C32 | 177.5° | 43.8° |
H292 | C29 | N30 | C31 | 109.8° | 50.0° |
H292 | C29 | N30 | C32 | 62.4° | 163.8° |
N30 | C31 | H311 | H312 | 120.0° | 120.1° |
N30 | C31 | H311 | H313 | 120.0° | 120.0° |
N30 | C31 | H312 | H313 | 120.0° | 120.0° |
C31 | N30 | C32 | H321 | 20.5° | 180.0° |
C31 | N30 | C32 | H322 | 140.5° | 60.0° |
C31 | N30 | C32 | H323 | 99.5° | 59.9° |
C32 | N30 | C31 | H311 | 39.6° | 66.2° |
C32 | N30 | C31 | H312 | 159.6° | 173.7° |
C32 | N30 | C31 | H313 | 80.5° | 53.7° |
N30 | C32 | H321 | H322 | 120.0° | 119.9° |
N30 | C32 | H321 | H323 | 120.0° | 120.0° |
N30 | C32 | H322 | H323 | 120.0° | 119.9° |
H311 | C31 | H312 | H313 | 120.0° | 120.0° |
H321 | C32 | H322 | H323 | 120.0° | 120.1° |
H331 | C33 | H332 | H333 | 120.0° | 120.0° |