OSQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
C15 | C16 | sing | 1.51Å | 1.51Å | |
C13 | N3 | sing | 1.46Å | 1.52Å | |
F1 | C11 | sing | 1.40Å | 1.34Å | |
F2 | C11 | sing | 1.40Å | 1.36Å | |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.53Å | 1.56Å | |
C11 | C10 | sing | 1.53Å | 1.53Å | |
N3 | C21 | sing | 1.39Å | 1.48Å | |
N3 | C12 | sing | 1.47Å | 1.51Å | |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
C10 | N2 | sing | 1.46Å | 1.44Å | |
O1 | C9 | doub | 1.22Å | 1.25Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | N2 | sing | 1.35Å | 1.42Å | |
C9 | C8 | sing | 1.47Å | 1.47Å | |
N4 | C2 | sing | 1.47Å | 1.45Å | |
N4 | C22 | sing | 1.39Å | 1.46Å | |
C2 | C3 | sing | 1.51Å | 1.49Å | |
C8 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
C22 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
O2 | C3 | doub | 1.21Å | 1.23Å | |
C3 | N1 | sing | 1.35Å | 1.41Å | |
N1 | C4 | sing | 1.40Å | 1.46Å | |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | H1 | sing | 1.09Å | 1.10Å | |
C14 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
N2 | H13 | sing | 0.97Å | 1.00Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C1 | H15 | sing | 1.09Å | 1.10Å | |
C1 | H16 | sing | 1.09Å | 1.10Å | |
C2 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C15 | H19 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.08Å | 1.08Å | |
C18 | H21 | sing | 1.08Å | 1.08Å | |
C19 | H22 | sing | 1.08Å | 1.08Å | |
C20 | H23 | sing | 1.08Å | 1.08Å | |
N4 | H24 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C14 | C13 | 112.0° | 107.9° |
C14 | C15 | C16 | 112.3° | 109.7° |
C15 | C14 | H1 | 108.8° | 109.7° |
C15 | C14 | H2 | 108.8° | 109.8° |
C14 | C15 | H18 | 108.7° | 109.4° |
C14 | C15 | H19 | 108.7° | 109.4° |
C14 | C13 | N3 | 108.8° | 108.7° |
C13 | C14 | H1 | 108.8° | 109.7° |
C13 | C14 | H2 | 108.8° | 109.8° |
C14 | C13 | H10 | 109.6° | 109.6° |
C14 | C13 | H11 | 109.7° | 109.6° |
C15 | C16 | C17 | 118.7° | 118.1° |
C15 | C16 | C21 | 120.8° | 122.0° |
C16 | C15 | H18 | 108.7° | 109.5° |
C16 | C15 | H19 | 108.8° | 109.4° |
C13 | N3 | C21 | 113.0° | 113.1° |
C13 | N3 | C12 | 115.7° | 111.0° |
N3 | C13 | H10 | 109.6° | 109.6° |
N3 | C13 | H11 | 109.6° | 109.6° |
F1 | C11 | F2 | 106.8° | 109.5° |
F1 | C11 | C12 | 108.1° | 109.5° |
F1 | C11 | C10 | 106.6° | 109.5° |
F2 | C11 | C12 | 110.8° | 109.5° |
F2 | C11 | C10 | 111.3° | 109.5° |
C17 | C16 | C21 | 120.6° | 119.8° |
C16 | C17 | C18 | 120.8° | 120.5° |
C16 | C17 | H20 | 119.6° | 119.8° |
C16 | C21 | N3 | 123.2° | 122.9° |
C16 | C21 | C20 | 117.9° | 119.4° |
C12 | C11 | C10 | 112.9° | 109.4° |
C11 | C12 | N3 | 114.1° | 109.4° |
C11 | C12 | H8 | 108.3° | 109.5° |
C11 | C12 | H9 | 108.3° | 109.5° |
C11 | C10 | N2 | 109.0° | 109.5° |
C11 | C10 | H6 | 109.6° | 109.5° |
C11 | C10 | H7 | 109.6° | 109.5° |
C21 | N3 | C12 | 118.8° | 111.0° |
N3 | C21 | C20 | 118.7° | 117.6° |
N3 | C12 | H8 | 108.3° | 109.4° |
N3 | C12 | H9 | 108.3° | 109.4° |
C17 | C18 | C19 | 119.1° | 119.9° |
C18 | C17 | H20 | 119.6° | 119.7° |
C17 | C18 | H21 | 120.5° | 120.1° |
C21 | C20 | C19 | 121.4° | 120.4° |
C21 | C20 | H23 | 119.3° | 119.8° |
C10 | N2 | C9 | 121.2° | 120.0° |
N2 | C10 | H6 | 109.6° | 109.5° |
N2 | C10 | H7 | 109.6° | 109.5° |
C10 | N2 | H13 | 119.4° | 120.0° |
O1 | C9 | N2 | 117.9° | 120.0° |
O1 | C9 | C8 | 122.4° | 120.0° |
C1 | C2 | N4 | 110.6° | 109.3° |
C1 | C2 | C3 | 109.8° | 109.4° |
C2 | C1 | H14 | 109.5° | 109.5° |
C2 | C1 | H15 | 109.5° | 109.5° |
C2 | C1 | H16 | 109.5° | 109.5° |
C1 | C2 | H17 | 107.6° | 109.4° |
C18 | C19 | C20 | 120.2° | 120.0° |
C19 | C18 | H21 | 120.4° | 120.1° |
C18 | C19 | H22 | 119.9° | 120.0° |
C20 | C19 | H22 | 119.9° | 120.0° |
C19 | C20 | H23 | 119.3° | 119.8° |
N2 | C9 | C8 | 119.7° | 120.0° |
C9 | N2 | H13 | 119.4° | 120.0° |
C9 | C8 | C22 | 121.3° | 120.2° |
C9 | C8 | C7 | 122.4° | 120.2° |
C2 | N4 | C22 | 117.3° | 111.9° |
N4 | C2 | C3 | 112.1° | 110.0° |
N4 | C2 | H17 | 108.5° | 109.3° |
C2 | N4 | H24 | 107.5° | 110.9° |
N4 | C22 | C8 | 122.0° | 120.1° |
N4 | C22 | C4 | 116.2° | 120.4° |
C22 | N4 | H24 | 107.5° | 111.2° |
C2 | C3 | O2 | 125.8° | 120.3° |
C2 | C3 | N1 | 116.5° | 119.4° |
C3 | C2 | H17 | 108.1° | 109.4° |
C22 | C8 | C7 | 116.2° | 119.6° |
C8 | C22 | C4 | 121.7° | 119.5° |
C8 | C7 | C6 | 121.4° | 120.1° |
C8 | C7 | H5 | 119.3° | 120.0° |
C22 | C4 | N1 | 120.1° | 119.4° |
C22 | C4 | C5 | 121.7° | 120.1° |
O2 | C3 | N1 | 117.7° | 120.3° |
C3 | N1 | C4 | 120.9° | 118.5° |
C3 | N1 | H12 | 119.5° | 120.7° |
N1 | C4 | C5 | 118.0° | 120.4° |
C4 | N1 | H12 | 119.6° | 120.8° |
C4 | C5 | C6 | 117.7° | 120.3° |
C4 | C5 | H3 | 121.2° | 119.8° |
C7 | C6 | C5 | 121.2° | 120.4° |
C7 | C6 | H4 | 119.4° | 119.8° |
C6 | C7 | H5 | 119.3° | 119.9° |
C6 | C5 | H3 | 121.2° | 119.9° |
C5 | C6 | H4 | 119.4° | 119.8° |
H1 | C14 | H2 | 109.5° | 109.8° |
H6 | C10 | H7 | 109.4° | 109.4° |
H8 | C12 | H9 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.5° | 109.7° |
H14 | C1 | H15 | 109.5° | 109.5° |
H14 | C1 | H16 | 109.4° | 109.5° |
H15 | C1 | H16 | 109.5° | 109.4° |
H18 | C15 | H19 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C14 | C13 | H1 | 120.4° | 119.5° |
C15 | C14 | C13 | H2 | 120.4° | 119.7° |
C14 | C15 | C16 | H18 | 120.4° | 120.1° |
C14 | C15 | C16 | H19 | 120.4° | 120.0° |
C15 | C14 | C13 | N3 | 62.7° | 68.2° |
C14 | C15 | C16 | C17 | 165.0° | 164.5° |
C14 | C15 | C16 | C21 | 15.9° | 15.5° |
C15 | C14 | H1 | H2 | 118.9° | 120.9° |
C15 | C14 | C13 | H10 | 57.1° | 51.5° |
C15 | C14 | C13 | H11 | 177.4° | 172.0° |
C14 | C15 | H18 | H19 | 118.7° | 119.9° |
C13 | C14 | C15 | C16 | 45.5° | 47.3° |
C14 | C13 | N3 | H10 | 119.9° | 119.7° |
C14 | C13 | N3 | H11 | 119.9° | 119.8° |
C14 | C13 | N3 | C21 | 48.7° | 53.3° |
C14 | C13 | N3 | C12 | 169.5° | 178.8° |
C13 | C14 | H1 | H2 | 118.8° | 120.8° |
C14 | C13 | H10 | H11 | 120.3° | 120.4° |
C13 | C14 | C15 | H18 | 165.9° | 167.4° |
C13 | C14 | C15 | H19 | 74.9° | 72.8° |
C15 | C16 | C17 | C21 | 179.1° | 180.0° |
C15 | C16 | C21 | N3 | 3.7° | 0.5° |
C15 | C16 | C17 | C18 | 179.7° | 179.8° |
C15 | C16 | C21 | C20 | 179.1° | 179.6° |
C16 | C15 | C14 | H1 | 165.9° | 72.2° |
C16 | C15 | C14 | H2 | 74.8° | 166.9° |
C16 | C15 | H18 | H19 | 118.7° | 119.9° |
C15 | C16 | C17 | H20 | 0.4° | 0.2° |
C13 | N3 | C21 | C16 | 20.8° | 20.0° |
C13 | N3 | C12 | C11 | 67.2° | 75.1° |
C13 | N3 | C21 | C12 | 140.5° | 125.6° |
C13 | N3 | C21 | C20 | 163.8° | 160.1° |
N3 | C13 | C14 | H1 | 176.9° | 51.3° |
N3 | C13 | C14 | H2 | 57.7° | 172.1° |
C13 | N3 | C12 | H8 | 172.1° | 44.9° |
C13 | N3 | C12 | H9 | 53.4° | 164.9° |
N3 | C13 | H10 | H11 | 120.3° | 120.4° |
F1 | C11 | F2 | C12 | 117.5° | 120.1° |
F1 | C11 | F2 | C10 | 116.0° | 120.0° |
F1 | C11 | C12 | C10 | 117.7° | 120.0° |
F1 | C11 | C12 | N3 | 90.8° | 54.3° |
F1 | C11 | C10 | N2 | 174.5° | 60.0° |
F1 | C11 | C10 | H6 | 54.6° | 60.0° |
F1 | C11 | C10 | H7 | 65.5° | 180.0° |
F1 | C11 | C12 | H8 | 148.5° | 174.2° |
F1 | C11 | C12 | H9 | 29.8° | 65.7° |
F2 | C11 | C12 | C10 | 125.6° | 120.0° |
F2 | C11 | C12 | N3 | 25.8° | 65.8° |
F2 | C11 | C10 | N2 | 58.5° | 60.0° |
F2 | C11 | C10 | H6 | 61.4° | 180.0° |
F2 | C11 | C10 | H7 | 178.4° | 60.0° |
F2 | C11 | C12 | H8 | 94.8° | 54.2° |
F2 | C11 | C12 | H9 | 146.5° | 174.3° |
C17 | C16 | C21 | N3 | 177.2° | 179.6° |
C16 | C17 | C18 | H20 | 180.0° | 180.0° |
C17 | C16 | C21 | C20 | 1.8° | 0.4° |
C16 | C17 | C18 | C19 | 0.5° | 0.0° |
C17 | C16 | C15 | H18 | 44.6° | 44.4° |
C17 | C16 | C15 | H19 | 74.6° | 75.4° |
C16 | C17 | C18 | H21 | 179.5° | 179.9° |
C16 | C21 | N3 | C20 | 175.3° | 179.9° |
C16 | C21 | N3 | C12 | 161.3° | 145.5° |
C21 | C16 | C17 | C18 | 0.5° | 0.2° |
C16 | C21 | C20 | C19 | 3.2° | 0.3° |
C21 | C16 | C15 | H18 | 136.3° | 135.6° |
C21 | C16 | C15 | H19 | 104.5° | 104.6° |
C21 | C16 | C17 | H20 | 179.5° | 179.8° |
C16 | C21 | C20 | H23 | 176.9° | 179.8° |
C11 | C12 | N3 | C21 | 72.3° | 158.2° |
C11 | C12 | N3 | H8 | 120.7° | 120.0° |
C11 | C12 | N3 | H9 | 120.7° | 120.0° |
C12 | C11 | C10 | N2 | 66.9° | 180.0° |
C12 | C11 | C10 | H6 | 173.2° | 60.0° |
C12 | C11 | C10 | H7 | 53.1° | 60.0° |
C11 | C12 | H8 | H9 | 117.9° | 120.1° |
C10 | C11 | C12 | N3 | 151.5° | 174.3° |
C11 | C10 | N2 | H6 | 119.9° | 120.0° |
C11 | C10 | N2 | H7 | 120.0° | 120.0° |
C11 | C10 | N2 | C9 | 95.4° | 180.0° |
C11 | C10 | H6 | H7 | 120.2° | 120.0° |
C10 | C11 | C12 | H8 | 30.8° | 65.8° |
C10 | C11 | C12 | H9 | 87.9° | 54.3° |
C11 | C10 | N2 | H13 | 84.5° | 0.0° |
N3 | C21 | C20 | C19 | 178.8° | 179.7° |
C21 | N3 | C12 | H8 | 48.4° | 81.8° |
C21 | N3 | C12 | H9 | 167.1° | 38.2° |
C21 | N3 | C13 | H10 | 71.2° | 66.4° |
C21 | N3 | C13 | H11 | 168.6° | 173.1° |
N3 | C21 | C20 | H23 | 1.3° | 0.3° |
C12 | N3 | C21 | C20 | 23.3° | 34.6° |
N3 | C12 | H8 | H9 | 117.9° | 120.0° |
C12 | N3 | C13 | H10 | 70.7° | 59.1° |
C12 | N3 | C13 | H11 | 49.6° | 61.4° |
C17 | C18 | C19 | H21 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 1.8° | 0.1° |
C17 | C18 | C19 | H22 | 178.2° | 179.9° |
C21 | C20 | C19 | C18 | 3.2° | 0.0° |
C21 | C20 | C19 | H23 | 180.0° | 179.9° |
C21 | C20 | C19 | H22 | 176.8° | 179.9° |
C10 | N2 | C9 | O1 | 2.0° | 0.1° |
C10 | N2 | C9 | H13 | 180.0° | 180.0° |
C10 | N2 | C9 | C8 | 179.8° | 180.0° |
N2 | C10 | H6 | H7 | 120.2° | 120.0° |
O1 | C9 | N2 | C8 | 178.2° | 179.9° |
O1 | C9 | C8 | C22 | 2.2° | 0.1° |
O1 | C9 | C8 | C7 | 179.9° | 179.8° |
O1 | C9 | N2 | H13 | 178.0° | 179.9° |
C1 | C2 | N4 | C3 | 122.9° | 120.1° |
C1 | C2 | N4 | H17 | 117.9° | 119.7° |
C1 | C2 | N4 | C22 | 170.9° | 69.3° |
C1 | C2 | C3 | H17 | 117.1° | 119.8° |
C1 | C2 | C3 | O2 | 23.2° | 94.7° |
C1 | C2 | C3 | N1 | 153.7° | 85.3° |
C2 | C1 | H14 | H15 | 120.0° | 120.0° |
C2 | C1 | H14 | H16 | 120.0° | 120.1° |
C2 | C1 | H15 | H16 | 120.0° | 120.0° |
C1 | C2 | N4 | H24 | 68.0° | 165.9° |
C18 | C19 | C20 | H22 | 180.0° | 179.9° |
C19 | C18 | C17 | H20 | 179.5° | 179.9° |
C18 | C19 | C20 | H23 | 176.8° | 180.0° |
C20 | C19 | C18 | H21 | 178.1° | 179.8° |
N2 | C9 | C8 | C22 | 179.6° | 180.0° |
N2 | C9 | C8 | C7 | 1.7° | 0.3° |
C9 | N2 | C10 | H6 | 24.5° | 59.9° |
C9 | N2 | C10 | H7 | 144.6° | 60.0° |
C9 | C8 | C22 | N4 | 0.8° | 0.8° |
C9 | C8 | C22 | C7 | 178.0° | 179.7° |
C9 | C8 | C22 | C4 | 178.8° | 179.8° |
C9 | C8 | C7 | C6 | 179.6° | 179.8° |
C9 | C8 | C7 | H5 | 0.5° | 0.1° |
C8 | C9 | N2 | H13 | 0.2° | 0.0° |
C2 | N4 | C22 | H24 | 121.1° | 124.7° |
N4 | C2 | C3 | H17 | 119.5° | 120.1° |
C2 | N4 | C22 | C8 | 149.6° | 144.5° |
C2 | N4 | C22 | C4 | 32.3° | 36.2° |
N4 | C2 | C3 | O2 | 146.6° | 145.2° |
N4 | C2 | C3 | N1 | 30.3° | 34.8° |
N4 | C2 | C1 | H14 | 180.0° | 60.5° |
N4 | C2 | C1 | H15 | 60.0° | 59.5° |
N4 | C2 | C1 | H16 | 60.0° | 179.4° |
C22 | N4 | C2 | C3 | 48.1° | 50.8° |
N4 | C22 | C8 | C4 | 178.0° | 179.3° |
N4 | C22 | C8 | C7 | 177.2° | 179.4° |
N4 | C22 | C4 | N1 | 1.7° | 0.9° |
N4 | C22 | C4 | C5 | 177.8° | 179.5° |
C22 | N4 | C2 | H17 | 71.2° | 171.0° |
C2 | C3 | O2 | N1 | 176.8° | 180.0° |
C2 | C3 | N1 | C4 | 1.4° | 0.8° |
C2 | C3 | N1 | H12 | 178.6° | 179.2° |
C3 | C2 | C1 | H14 | 55.8° | 60.0° |
C3 | C2 | C1 | H15 | 64.2° | 180.0° |
C3 | C2 | C1 | H16 | 175.8° | 60.1° |
C3 | C2 | N4 | H24 | 169.2° | 74.0° |
C8 | C22 | C4 | N1 | 176.3° | 179.8° |
C8 | C22 | C4 | C5 | 0.2° | 0.1° |
C22 | C8 | C7 | C6 | 2.5° | 0.1° |
C22 | C8 | C7 | H5 | 177.5° | 179.9° |
C8 | C22 | N4 | H24 | 28.5° | 90.9° |
C7 | C8 | C22 | C4 | 0.8° | 0.1° |
C8 | C7 | C6 | H5 | 180.0° | 179.9° |
C8 | C7 | C6 | C5 | 3.6° | 0.0° |
C8 | C7 | C6 | H4 | 176.4° | 179.9° |
C22 | C4 | N1 | C3 | 18.8° | 17.8° |
C22 | C4 | N1 | C5 | 176.2° | 179.7° |
C22 | C4 | C5 | C6 | 1.3° | 0.1° |
C22 | C4 | C5 | H3 | 178.7° | 179.9° |
C22 | C4 | N1 | H12 | 161.2° | 162.2° |
C4 | C22 | N4 | H24 | 153.4° | 88.5° |
O2 | C3 | N1 | C4 | 178.5° | 179.2° |
O2 | C3 | N1 | H12 | 1.5° | 0.8° |
O2 | C3 | C2 | H17 | 93.9° | 25.1° |
C3 | N1 | C4 | H12 | 180.0° | 180.0° |
C3 | N1 | C4 | C5 | 165.0° | 161.9° |
N1 | C3 | C2 | H17 | 89.2° | 154.9° |
N1 | C4 | C5 | C6 | 177.4° | 179.8° |
N1 | C4 | C5 | H3 | 2.6° | 0.3° |
C4 | C5 | C6 | C7 | 2.9° | 0.0° |
C4 | C5 | C6 | H3 | 180.0° | 180.0° |
C4 | C5 | C6 | H4 | 177.1° | 179.9° |
C5 | C4 | N1 | H12 | 15.0° | 18.2° |
C7 | C6 | C5 | H4 | 180.0° | 180.0° |
C7 | C6 | C5 | H3 | 177.1° | 180.0° |
C5 | C6 | C7 | H5 | 176.4° | 179.9° |
H1 | C14 | C13 | H10 | 63.3° | 171.0° |
H1 | C14 | C13 | H11 | 57.0° | 68.5° |
H1 | C14 | C15 | H18 | 73.7° | 47.9° |
H1 | C14 | C15 | H19 | 45.5° | 167.7° |
H2 | C14 | C13 | H10 | 177.5° | 68.2° |
H2 | C14 | C13 | H11 | 62.2° | 52.3° |
H2 | C14 | C15 | H18 | 45.6° | 73.0° |
H2 | C14 | C15 | H19 | 164.7° | 46.8° |
H3 | C5 | C6 | H4 | 2.9° | 0.1° |
H4 | C6 | C7 | H5 | 3.6° | 0.1° |
H6 | C10 | N2 | H13 | 155.5° | 120.1° |
H7 | C10 | N2 | H13 | 35.4° | 120.0° |
H14 | C1 | H15 | H16 | 120.0° | 119.9° |
H14 | C1 | C2 | H17 | 61.6° | 179.8° |
H15 | C1 | C2 | H17 | 178.4° | 60.2° |
H16 | C1 | C2 | H17 | 58.4° | 59.8° |
H17 | C2 | N4 | H24 | 49.9° | 46.2° |
H20 | C17 | C18 | H21 | 0.5° | 0.1° |
H21 | C18 | C19 | H22 | 1.8° | 0.1° |
H22 | C19 | C20 | H23 | 3.2° | 0.0° |