ONS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N2 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
N2 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
O3 | C19 | doub | 1.21Å | 1.25Å | |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C20 | sing | 1.51Å | 1.49Å | |
C18 | C19 | sing | 1.51Å | 1.50Å | |
C18 | C15 | sing | 1.51Å | 1.49Å | |
C20 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
C19 | O2 | sing | 1.34Å | 1.26Å | |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | N | sing | 1.47Å | 1.48Å | |
O | C8 | doub | 1.22Å | 1.23Å | |
C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C12 | C9 | sing | 1.51Å | 1.52Å | |
C11 | C9 | sing | 1.54Å | 1.52Å | |
C11 | O1 | sing | 1.44Å | 1.44Å | |
C8 | C6 | sing | 1.47Å | 1.49Å | |
C8 | N1 | sing | 1.35Å | 1.33Å | |
N | C6 | sing | 1.38Å | 1.36Å | Aromatic |
N | C5 | sing | 1.38Å | 1.36Å | Aromatic |
C9 | N1 | sing | 1.47Å | 1.45Å | |
C9 | C10 | sing | 1.54Å | 1.52Å | |
O1 | C10 | sing | 1.44Å | 1.43Å | |
C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
C | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C | C1 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
C7 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
C2 | CL1 | sing | 1.74Å | 1.79Å | |
C3 | CL | sing | 1.74Å | 1.79Å | |
O2 | H1 | sing | 0.97Å | 0.95Å | |
C18 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C23 | H5 | sing | 1.08Å | 1.08Å | |
C24 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
N1 | H15 | sing | 0.97Å | 1.00Å | |
C7 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C | H20 | sing | 1.08Å | 1.08Å | |
C1 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | N2 | C22 | 120.0° | 121.7° |
N2 | C21 | C20 | 121.1° | 120.8° |
N2 | C21 | H3 | 119.4° | 119.6° |
N2 | C22 | C23 | 121.3° | 120.7° |
N2 | C22 | H4 | 119.3° | 119.6° |
C21 | C20 | C18 | 118.6° | 120.4° |
C21 | C20 | C24 | 119.8° | 119.2° |
C20 | C21 | H3 | 119.5° | 119.6° |
O3 | C19 | C18 | 115.0° | 120.1° |
O3 | C19 | O2 | 124.3° | 120.0° |
C22 | C23 | C24 | 120.0° | 119.2° |
C23 | C22 | H4 | 119.4° | 119.7° |
C22 | C23 | H5 | 120.0° | 120.4° |
C20 | C18 | C19 | 105.6° | 109.4° |
C20 | C18 | C15 | 119.8° | 109.4° |
C18 | C20 | C24 | 121.5° | 120.4° |
C20 | C18 | H2 | 107.7° | 109.5° |
C19 | C18 | C15 | 107.9° | 109.5° |
C18 | C19 | O2 | 120.8° | 120.0° |
C19 | C18 | H2 | 107.6° | 109.5° |
C18 | C15 | C14 | 115.0° | 120.0° |
C18 | C15 | C16 | 126.0° | 120.0° |
C15 | C18 | H2 | 107.7° | 109.5° |
C20 | C24 | C23 | 117.7° | 118.4° |
C20 | C24 | H6 | 121.1° | 120.8° |
C19 | O2 | H1 | 109.5° | 117.0° |
C15 | C14 | C13 | 121.5° | 120.0° |
C14 | C15 | C16 | 118.9° | 120.0° |
C15 | C14 | H9 | 119.2° | 120.0° |
C14 | C13 | C12 | 120.6° | 120.0° |
C13 | C14 | H9 | 119.2° | 120.0° |
C14 | C13 | H10 | 119.7° | 120.1° |
C15 | C16 | C17 | 119.4° | 120.0° |
C15 | C16 | H7 | 120.3° | 120.0° |
C24 | C23 | H5 | 120.0° | 120.4° |
C23 | C24 | H6 | 121.1° | 120.8° |
C13 | C12 | C17 | 117.7° | 120.0° |
C13 | C12 | C9 | 120.9° | 120.0° |
C12 | C13 | H10 | 119.7° | 119.9° |
C25 | N | C6 | 124.2° | 125.6° |
C25 | N | C5 | 124.4° | 125.6° |
N | C25 | H17 | 109.5° | 109.5° |
N | C25 | H18 | 109.5° | 109.4° |
N | C25 | H19 | 109.4° | 109.5° |
O | C8 | C6 | 119.3° | 120.0° |
O | C8 | N1 | 121.9° | 120.0° |
C16 | C17 | C12 | 121.8° | 120.0° |
C17 | C16 | H7 | 120.3° | 120.0° |
C16 | C17 | H8 | 119.1° | 120.0° |
C17 | C12 | C9 | 121.4° | 120.0° |
C12 | C17 | H8 | 119.1° | 120.0° |
C12 | C9 | C11 | 116.2° | 113.8° |
C12 | C9 | N1 | 111.7° | 113.0° |
C12 | C9 | C10 | 114.5° | 113.8° |
C9 | C11 | O1 | 91.1° | 85.4° |
C11 | C9 | N1 | 113.9° | 113.8° |
C11 | C9 | C10 | 85.5° | 86.0° |
C9 | C11 | H13 | 113.9° | 113.9° |
C9 | C11 | H14 | 113.8° | 113.9° |
C11 | O1 | C10 | 91.7° | 93.4° |
O1 | C11 | H13 | 113.9° | 113.9° |
O1 | C11 | H14 | 113.8° | 113.8° |
C6 | C8 | N1 | 118.4° | 120.0° |
C8 | C6 | N | 128.0° | 125.4° |
C8 | C6 | C7 | 124.4° | 125.4° |
C8 | N1 | C9 | 121.9° | 120.0° |
C8 | N1 | H15 | 119.1° | 120.0° |
C6 | N | C5 | 111.4° | 108.8° |
N | C6 | C7 | 107.5° | 109.1° |
N | C5 | C | 134.0° | 133.1° |
N | C5 | C4 | 106.0° | 107.4° |
N1 | C9 | C10 | 112.7° | 113.8° |
C9 | N1 | H15 | 119.1° | 120.1° |
C9 | C10 | O1 | 91.6° | 85.5° |
C9 | C10 | H11 | 113.7° | 113.9° |
C9 | C10 | H12 | 113.7° | 113.9° |
O1 | C10 | H11 | 113.7° | 113.8° |
O1 | C10 | H12 | 113.7° | 114.0° |
C6 | C7 | C4 | 106.6° | 107.7° |
C6 | C7 | H16 | 126.7° | 126.2° |
C5 | C | C1 | 119.4° | 119.9° |
C | C5 | C4 | 120.0° | 119.6° |
C5 | C | H20 | 120.3° | 120.0° |
C | C1 | C2 | 119.0° | 120.7° |
C1 | C | H20 | 120.3° | 120.1° |
C | C1 | H21 | 120.5° | 119.6° |
C5 | C4 | C7 | 108.5° | 107.0° |
C5 | C4 | C3 | 120.2° | 119.7° |
C7 | C4 | C3 | 131.3° | 133.3° |
C4 | C7 | H16 | 126.7° | 126.1° |
C1 | C2 | C3 | 121.3° | 120.4° |
C1 | C2 | CL1 | 125.5° | 119.8° |
C2 | C1 | H21 | 120.5° | 119.6° |
C4 | C3 | C2 | 120.0° | 119.7° |
C4 | C3 | CL | 124.1° | 120.1° |
C3 | C2 | CL1 | 113.1° | 119.7° |
C2 | C3 | CL | 115.9° | 120.2° |
H11 | C10 | H12 | 109.5° | 113.0° |
H13 | C11 | H14 | 109.5° | 113.2° |
H17 | C25 | H18 | 109.5° | 109.5° |
H17 | C25 | H19 | 109.5° | 109.5° |
H18 | C25 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C21 | C20 | H3 | 180.0° | 179.9° |
C21 | N2 | C22 | C23 | 0.0° | 0.0° |
N2 | C21 | C20 | C18 | 178.8° | 180.0° |
N2 | C21 | C20 | C24 | 1.6° | 0.2° |
C21 | N2 | C22 | H4 | 180.0° | 180.0° |
C22 | N2 | C21 | C20 | 0.9° | 0.0° |
N2 | C22 | C23 | H4 | 180.0° | 180.0° |
N2 | C22 | C23 | C24 | 0.1° | 0.2° |
C22 | N2 | C21 | H3 | 179.1° | 179.9° |
N2 | C22 | C23 | H5 | 179.8° | 180.0° |
C21 | C20 | C18 | C24 | 177.1° | 179.8° |
C21 | C20 | C18 | C19 | 132.1° | 126.8° |
C21 | C20 | C18 | C15 | 106.0° | 113.2° |
C21 | C20 | C24 | C23 | 1.5° | 0.4° |
C21 | C20 | C18 | H2 | 17.4° | 6.8° |
C21 | C20 | C24 | H6 | 178.5° | 179.7° |
O3 | C19 | C18 | C20 | 90.5° | 0.0° |
O3 | C19 | C18 | O2 | 179.5° | 180.0° |
O3 | C19 | C18 | C15 | 140.3° | 120.0° |
O3 | C19 | O2 | H1 | 0.0° | 0.0° |
O3 | C19 | C18 | H2 | 24.4° | 120.0° |
C22 | C23 | C24 | C20 | 0.6° | 0.4° |
C22 | C23 | C24 | H5 | 180.0° | 179.8° |
C22 | C23 | C24 | H6 | 179.4° | 179.7° |
C20 | C18 | C19 | C15 | 129.2° | 119.9° |
C20 | C18 | C19 | H2 | 114.9° | 120.0° |
C20 | C18 | C15 | H2 | 123.4° | 120.0° |
C20 | C18 | C19 | O2 | 89.1° | 180.0° |
C20 | C18 | C15 | C14 | 169.5° | 68.0° |
C20 | C18 | C15 | C16 | 11.9° | 112.4° |
C18 | C20 | C24 | C23 | 178.5° | 179.8° |
C18 | C20 | C21 | H3 | 1.2° | 0.1° |
C18 | C20 | C24 | H6 | 1.5° | 0.1° |
C19 | C18 | C15 | H2 | 115.8° | 120.1° |
C19 | C18 | C20 | C24 | 44.9° | 53.4° |
C19 | C18 | C15 | C14 | 69.8° | 52.0° |
C19 | C18 | C15 | C16 | 108.8° | 127.7° |
C18 | C19 | O2 | H1 | 179.5° | 180.0° |
C15 | C18 | C20 | C24 | 76.9° | 66.5° |
C15 | C18 | C19 | O2 | 40.2° | 60.0° |
C18 | C15 | C14 | C16 | 178.7° | 179.6° |
C18 | C15 | C14 | C13 | 178.7° | 180.0° |
C18 | C15 | C16 | C17 | 179.1° | 180.0° |
C18 | C15 | C16 | H7 | 0.9° | 0.1° |
C18 | C15 | C14 | H9 | 1.3° | 0.0° |
C20 | C24 | C23 | H6 | 180.0° | 179.9° |
C24 | C20 | C18 | H2 | 159.7° | 173.4° |
C24 | C20 | C21 | H3 | 178.3° | 179.8° |
C20 | C24 | C23 | H5 | 179.4° | 179.8° |
O2 | C19 | C18 | H2 | 156.1° | 60.0° |
C15 | C14 | C13 | H9 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.6° | 0.0° |
C14 | C15 | C16 | C17 | 0.6° | 0.4° |
C14 | C15 | C18 | H2 | 46.1° | 172.0° |
C14 | C15 | C16 | H7 | 179.4° | 179.8° |
C15 | C14 | C13 | H10 | 179.4° | 180.0° |
C13 | C14 | C15 | C16 | 0.0° | 0.3° |
C14 | C13 | C12 | H10 | 180.0° | 179.9° |
C14 | C13 | C12 | C17 | 0.6° | 0.4° |
C14 | C13 | C12 | C9 | 179.0° | 180.0° |
C15 | C16 | C17 | H7 | 180.0° | 179.9° |
C15 | C16 | C17 | C12 | 0.5° | 0.1° |
C16 | C15 | C18 | H2 | 135.4° | 7.6° |
C15 | C16 | C17 | H8 | 179.5° | 179.9° |
C16 | C15 | C14 | H9 | 180.0° | 179.7° |
C24 | C23 | C22 | H4 | 179.9° | 179.8° |
C13 | C12 | C17 | C16 | 0.1° | 0.3° |
C13 | C12 | C17 | C9 | 179.6° | 179.7° |
C13 | C12 | C9 | C11 | 25.6° | 111.5° |
C13 | C12 | C9 | N1 | 158.6° | 20.3° |
C13 | C12 | C9 | C10 | 71.7° | 152.1° |
C13 | C12 | C17 | H8 | 179.9° | 179.7° |
C12 | C13 | C14 | H9 | 179.4° | 180.0° |
C25 | N | C6 | C8 | 2.3° | 0.1° |
C25 | N | C6 | C5 | 179.9° | 180.0° |
C25 | N | C6 | C7 | 179.6° | 179.8° |
C25 | N | C5 | C | 0.3° | 0.1° |
C25 | N | C5 | C4 | 179.8° | 179.9° |
N | C25 | H17 | H18 | 120.0° | 119.9° |
N | C25 | H17 | H19 | 120.0° | 120.0° |
N | C25 | H18 | H19 | 120.0° | 120.0° |
O | C8 | C6 | N1 | 172.7° | 180.0° |
O | C8 | C6 | N | 23.3° | 5.6° |
O | C8 | N1 | C9 | 6.5° | 5.1° |
O | C8 | C6 | C7 | 153.6° | 174.7° |
O | C8 | N1 | H15 | 173.5° | 175.0° |
C16 | C17 | C12 | H8 | 180.0° | 180.0° |
C16 | C17 | C12 | C9 | 179.5° | 180.0° |
C17 | C12 | C9 | C11 | 154.0° | 68.8° |
C17 | C12 | C9 | N1 | 21.0° | 159.4° |
C17 | C12 | C9 | C10 | 108.7° | 27.6° |
C12 | C17 | C16 | H7 | 179.5° | 179.9° |
C17 | C12 | C13 | H10 | 179.4° | 179.7° |
C12 | C9 | C11 | N1 | 132.0° | 131.4° |
C12 | C9 | C11 | C10 | 115.2° | 114.3° |
C12 | C9 | C11 | O1 | 113.8° | 136.8° |
C12 | C9 | N1 | C8 | 61.6° | 180.0° |
C12 | C9 | N1 | C10 | 130.7° | 131.8° |
C12 | C9 | C10 | O1 | 115.4° | 136.8° |
C9 | C12 | C17 | H8 | 0.5° | 0.1° |
C9 | C12 | C13 | H10 | 1.0° | 0.1° |
C12 | C9 | C10 | H11 | 1.5° | 22.7° |
C12 | C9 | C10 | H12 | 127.8° | 108.9° |
C12 | C9 | C11 | H13 | 129.4° | 109.1° |
C12 | C9 | C11 | H14 | 3.0° | 22.7° |
C12 | C9 | N1 | H15 | 118.5° | 0.0° |
C9 | C11 | O1 | H13 | 116.8° | 114.1° |
C9 | C11 | O1 | H14 | 116.8° | 114.1° |
C11 | C9 | N1 | C8 | 72.5° | 48.2° |
C11 | C9 | N1 | C10 | 95.3° | 96.4° |
C9 | C11 | O1 | C10 | 1.5° | 24.1° |
C11 | C9 | C10 | H11 | 118.3° | 91.6° |
C11 | C9 | C10 | H12 | 115.5° | 136.8° |
C9 | C11 | H13 | H14 | 128.7° | 132.1° |
C11 | C9 | N1 | H15 | 107.5° | 131.8° |
O1 | C11 | C9 | N1 | 114.3° | 91.8° |
C11 | O1 | C10 | H11 | 118.4° | 90.1° |
C11 | O1 | C10 | H12 | 115.4° | 138.3° |
O1 | C11 | H13 | H14 | 128.7° | 132.1° |
C8 | C6 | N | C7 | 177.3° | 179.7° |
C8 | C6 | N | C5 | 177.8° | 180.0° |
C6 | C8 | N1 | C9 | 166.0° | 175.0° |
C8 | C6 | C7 | C4 | 178.0° | 179.9° |
C6 | C8 | N1 | H15 | 14.0° | 5.0° |
C8 | C6 | C7 | H16 | 2.1° | 0.0° |
N1 | C8 | C6 | N | 164.0° | 174.4° |
C8 | N1 | C9 | H15 | 180.0° | 180.0° |
C8 | N1 | C9 | C10 | 167.8° | 48.2° |
N1 | C8 | C6 | C7 | 19.1° | 5.3° |
C6 | N | C5 | C | 179.8° | 180.0° |
C6 | N | C5 | C4 | 0.3° | 0.2° |
N | C6 | C7 | C4 | 0.5° | 0.2° |
N | C6 | C7 | H16 | 179.5° | 179.7° |
C6 | N | C25 | H17 | 180.0° | 94.5° |
C6 | N | C25 | H18 | 60.0° | 145.5° |
C6 | N | C25 | H19 | 60.0° | 25.5° |
C5 | N | C6 | C7 | 0.5° | 0.2° |
N | C5 | C | C4 | 179.5° | 179.8° |
N | C5 | C | C1 | 179.5° | 180.0° |
N | C5 | C4 | C7 | 0.1° | 0.1° |
N | C5 | C4 | C3 | 179.7° | 179.9° |
C5 | N | C25 | H17 | 0.1° | 85.4° |
C5 | N | C25 | H18 | 120.1° | 34.5° |
C5 | N | C25 | H19 | 119.9° | 154.5° |
N | C5 | C | H20 | 0.5° | 0.1° |
N1 | C9 | C10 | O1 | 115.4° | 91.8° |
N1 | C9 | C10 | H11 | 127.7° | 154.1° |
N1 | C9 | C10 | H12 | 1.4° | 22.5° |
N1 | C9 | C11 | H13 | 2.5° | 22.3° |
N1 | C9 | C11 | H14 | 129.0° | 154.2° |
C9 | C10 | O1 | H11 | 116.9° | 114.1° |
C9 | C10 | O1 | H12 | 116.9° | 114.2° |
C9 | C10 | H11 | H12 | 128.4° | 132.1° |
C10 | C9 | C11 | H13 | 115.4° | 136.6° |
C10 | C9 | C11 | H14 | 118.1° | 91.6° |
C10 | C9 | N1 | H15 | 12.2° | 131.8° |
O1 | C10 | H11 | H12 | 128.4° | 132.1° |
C10 | O1 | C11 | H13 | 115.3° | 138.2° |
C10 | O1 | C11 | H14 | 118.3° | 90.0° |
C6 | C7 | C4 | C5 | 0.4° | 0.1° |
C6 | C7 | C4 | H16 | 180.0° | 179.9° |
C6 | C7 | C4 | C3 | 179.9° | 179.9° |
C5 | C | C1 | H20 | 180.0° | 179.9° |
C | C5 | C4 | C7 | 179.5° | 179.9° |
C5 | C | C1 | C2 | 0.0° | 0.1° |
C | C5 | C4 | C3 | 0.1° | 0.1° |
C5 | C | C1 | H21 | 180.0° | 180.0° |
C1 | C | C5 | C4 | 0.0° | 0.2° |
C | C1 | C2 | H21 | 180.0° | 179.9° |
C | C1 | C2 | C3 | 0.1° | 0.2° |
C | C1 | C2 | CL1 | 179.8° | 180.0° |
C5 | C4 | C7 | C3 | 179.6° | 180.0° |
C5 | C4 | C3 | C2 | 0.2° | 0.2° |
C5 | C4 | C3 | CL | 179.5° | 179.9° |
C5 | C4 | C7 | H16 | 179.7° | 179.9° |
C4 | C5 | C | H20 | 180.0° | 179.8° |
C7 | C4 | C3 | C2 | 179.4° | 179.8° |
C7 | C4 | C3 | CL | 0.9° | 0.1° |
C1 | C2 | C3 | C4 | 0.2° | 0.3° |
C1 | C2 | C3 | CL1 | 179.7° | 179.8° |
C1 | C2 | C3 | CL | 179.5° | 179.7° |
C2 | C1 | C | H20 | 180.0° | 180.0° |
C4 | C3 | C2 | CL | 179.7° | 180.0° |
C4 | C3 | C2 | CL1 | 179.9° | 179.9° |
C3 | C4 | C7 | H16 | 0.1° | 0.1° |
C3 | C2 | C1 | H21 | 179.9° | 179.7° |
CL1 | C2 | C3 | CL | 0.2° | 0.1° |
CL1 | C2 | C1 | H21 | 0.3° | 0.1° |
H4 | C22 | C23 | H5 | 0.2° | 0.0° |
H5 | C23 | C24 | H6 | 0.6° | 0.1° |
H7 | C16 | C17 | H8 | 0.5° | 0.1° |
H9 | C14 | C13 | H10 | 0.6° | 0.1° |
H17 | C25 | H18 | H19 | 120.0° | 120.1° |
H20 | C | C1 | H21 | 0.0° | 0.1° |