9ZX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | O3 | sing | 1.43Å | 1.43Å | |
C21 | C20 | sing | 1.53Å | 1.52Å | |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
O3 | C22 | sing | 1.43Å | 1.43Å | |
C20 | N | sing | 1.47Å | 1.48Å | |
C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.51Å | 1.52Å | |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.53Å | 1.52Å | |
C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
C13 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
N | C23 | sing | 1.47Å | 1.49Å | |
N | C19 | sing | 1.47Å | 1.46Å | |
C16 | C15 | sing | 1.46Å | 1.39Å | |
C16 | C18 | doub | 1.36Å | 1.50Å | |
C7 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | C5 | sing | 1.51Å | 1.49Å | |
C15 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
C3 | O2 | sing | 1.36Å | 1.35Å | |
C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
O2 | C4 | sing | 1.43Å | 1.42Å | |
C19 | C18 | sing | 1.51Å | 1.51Å | |
C18 | C | sing | 1.41Å | 1.41Å | |
C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | O1 | sing | 1.35Å | 1.38Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C | O1 | sing | 1.34Å | 1.38Å | |
C | O | doub | 1.22Å | 1.28Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C9 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C21 | H23 | sing | 1.09Å | 1.10Å | |
C21 | H24 | sing | 1.09Å | 1.10Å | |
C22 | H25 | sing | 1.09Å | 1.10Å | |
C22 | H26 | sing | 1.09Å | 1.10Å | |
C23 | H27 | sing | 1.09Å | 1.10Å | |
C23 | H28 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C21 | C20 | 110.4° | 109.3° |
C21 | O3 | C22 | 112.6° | 113.8° |
O3 | C21 | H23 | 109.2° | 109.5° |
O3 | C21 | H24 | 109.2° | 109.5° |
C21 | C20 | N | 110.9° | 109.2° |
C21 | C20 | H21 | 109.1° | 109.5° |
C21 | C20 | H22 | 109.1° | 109.5° |
C20 | C21 | H23 | 109.3° | 109.5° |
C20 | C21 | H24 | 109.3° | 109.5° |
C10 | C9 | C8 | 120.9° | 120.0° |
C9 | C10 | C11 | 118.9° | 120.1° |
C10 | C9 | H6 | 119.5° | 120.0° |
C9 | C10 | H7 | 120.5° | 120.0° |
C9 | C8 | C7 | 120.0° | 120.0° |
C9 | C8 | H5 | 120.0° | 120.0° |
C8 | C9 | H6 | 119.5° | 120.0° |
C10 | C11 | C12 | 120.4° | 119.9° |
C11 | C10 | H7 | 120.5° | 119.9° |
C10 | C11 | H8 | 119.8° | 120.1° |
O3 | C22 | C23 | 106.7° | 109.3° |
O3 | C22 | H25 | 110.2° | 109.6° |
O3 | C22 | H26 | 110.2° | 109.5° |
C20 | N | C23 | 114.1° | 110.8° |
C20 | N | C19 | 108.9° | 111.0° |
N | C20 | H21 | 109.1° | 109.5° |
N | C20 | H22 | 109.1° | 109.5° |
C8 | C7 | C12 | 119.2° | 120.0° |
C8 | C7 | C5 | 118.2° | 120.0° |
C7 | C8 | H5 | 120.0° | 120.0° |
C17 | C16 | C15 | 117.7° | 120.9° |
C17 | C16 | C18 | 124.2° | 120.9° |
C16 | C17 | H15 | 109.5° | 109.4° |
C16 | C17 | H16 | 109.5° | 109.4° |
C16 | C17 | H17 | 109.5° | 109.4° |
C11 | C12 | C7 | 120.5° | 120.0° |
C12 | C11 | H8 | 119.8° | 120.0° |
C11 | C12 | H9 | 119.7° | 120.0° |
C22 | C23 | N | 111.5° | 109.2° |
C23 | C22 | H25 | 110.2° | 109.5° |
C23 | C22 | H26 | 110.2° | 109.5° |
C22 | C23 | H27 | 108.9° | 109.5° |
C22 | C23 | H28 | 109.0° | 109.5° |
C13 | C14 | C15 | 120.1° | 119.8° |
C14 | C13 | C3 | 119.6° | 120.4° |
C14 | C13 | H13 | 120.2° | 119.8° |
C13 | C14 | H14 | 119.9° | 120.1° |
C14 | C15 | C16 | 120.5° | 121.0° |
C14 | C15 | C1 | 119.6° | 120.0° |
C15 | C14 | H14 | 120.0° | 120.1° |
C13 | C3 | O2 | 117.1° | 119.7° |
C13 | C3 | C2 | 120.9° | 120.6° |
C3 | C13 | H13 | 120.2° | 119.8° |
C23 | N | C19 | 106.7° | 111.0° |
N | C23 | H27 | 109.0° | 109.5° |
N | C23 | H28 | 108.9° | 109.5° |
N | C19 | C18 | 113.8° | 109.5° |
N | C19 | H18 | 108.3° | 109.5° |
N | C19 | H19 | 108.4° | 109.5° |
C15 | C16 | C18 | 118.0° | 118.2° |
C16 | C15 | C1 | 119.9° | 118.9° |
C16 | C18 | C19 | 120.8° | 120.1° |
C16 | C18 | C | 119.4° | 119.8° |
C12 | C7 | C5 | 122.5° | 120.0° |
C7 | C12 | H9 | 119.8° | 120.0° |
C7 | C5 | C4 | 108.0° | 109.5° |
C7 | C5 | C6 | 115.4° | 109.4° |
C7 | C5 | H4 | 106.3° | 109.5° |
C15 | C1 | C2 | 120.1° | 119.4° |
C15 | C1 | O1 | 121.7° | 119.8° |
O2 | C3 | C2 | 121.9° | 119.7° |
C3 | O2 | C4 | 126.8° | 117.0° |
C3 | C2 | C1 | 119.6° | 119.8° |
C3 | C2 | H1 | 120.2° | 120.1° |
O2 | C4 | C5 | 98.9° | 109.5° |
O2 | C4 | H2 | 112.0° | 109.5° |
O2 | C4 | H3 | 112.0° | 109.5° |
C19 | C18 | C | 119.7° | 120.1° |
C18 | C19 | H18 | 108.4° | 109.5° |
C18 | C19 | H19 | 108.4° | 109.5° |
C18 | C | O1 | 119.3° | 121.7° |
C18 | C | O | 123.2° | 119.2° |
C2 | C1 | O1 | 118.1° | 120.8° |
C1 | C2 | H1 | 120.2° | 120.1° |
C1 | O1 | C | 121.6° | 121.5° |
C4 | C5 | C6 | 114.5° | 109.5° |
C5 | C4 | H2 | 112.1° | 109.5° |
C5 | C4 | H3 | 112.0° | 109.5° |
C4 | C5 | H4 | 105.9° | 109.5° |
C6 | C5 | H4 | 106.0° | 109.5° |
C5 | C6 | H10 | 109.5° | 109.5° |
C5 | C6 | H11 | 109.5° | 109.4° |
C5 | C6 | H12 | 109.5° | 109.5° |
O1 | C | O | 117.5° | 119.1° |
H2 | C4 | H3 | 109.5° | 109.5° |
H10 | C6 | H11 | 109.4° | 109.4° |
H10 | C6 | H12 | 109.5° | 109.5° |
H11 | C6 | H12 | 109.5° | 109.4° |
H15 | C17 | H16 | 109.5° | 109.5° |
H15 | C17 | H17 | 109.5° | 109.5° |
H16 | C17 | H17 | 109.5° | 109.6° |
H18 | C19 | H19 | 109.5° | 109.4° |
H21 | C20 | H22 | 109.5° | 109.5° |
H23 | C21 | H24 | 109.5° | 109.5° |
H25 | C22 | H26 | 109.5° | 109.5° |
H27 | C23 | H28 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C21 | C20 | H23 | 120.1° | 120.0° |
O3 | C21 | C20 | H24 | 120.1° | 119.9° |
O3 | C21 | C20 | N | 50.5° | 56.8° |
C21 | O3 | C22 | C23 | 65.2° | 58.6° |
O3 | C21 | C20 | H21 | 170.7° | 63.1° |
O3 | C21 | C20 | H22 | 69.7° | 176.8° |
O3 | C21 | H23 | H24 | 119.6° | 120.1° |
C21 | O3 | C22 | H25 | 175.3° | 178.6° |
C21 | O3 | C22 | H26 | 54.4° | 61.3° |
C20 | C21 | O3 | C22 | 63.1° | 58.6° |
C21 | C20 | N | H21 | 120.2° | 119.9° |
C21 | C20 | N | H22 | 120.2° | 119.9° |
C21 | C20 | N | C23 | 45.7° | 58.7° |
C21 | C20 | N | C19 | 164.8° | 177.6° |
C21 | C20 | H21 | H22 | 119.4° | 120.1° |
C20 | C21 | H23 | H24 | 119.6° | 120.1° |
C10 | C9 | C8 | H6 | 180.0° | 180.0° |
C9 | C10 | C11 | H7 | 180.0° | 180.0° |
C10 | C9 | C8 | C7 | 1.7° | 0.0° |
C9 | C10 | C11 | C12 | 0.7° | 0.1° |
C10 | C9 | C8 | H5 | 178.3° | 180.0° |
C9 | C10 | C11 | H8 | 179.3° | 180.0° |
C8 | C9 | C10 | C11 | 1.1° | 0.0° |
C9 | C8 | C7 | H5 | 180.0° | 180.0° |
C9 | C8 | C7 | C12 | 1.9° | 0.0° |
C9 | C8 | C7 | C5 | 178.7° | 179.7° |
C8 | C9 | C10 | H7 | 178.9° | 180.0° |
C10 | C11 | C12 | H8 | 180.0° | 180.0° |
C10 | C11 | C12 | C7 | 0.9° | 0.1° |
C11 | C10 | C9 | H6 | 178.9° | 180.0° |
C10 | C11 | C12 | H9 | 179.1° | 179.8° |
O3 | C22 | C23 | H25 | 119.6° | 120.0° |
O3 | C22 | C23 | H26 | 119.6° | 119.9° |
O3 | C22 | C23 | N | 56.9° | 56.8° |
C22 | O3 | C21 | H23 | 57.0° | 178.6° |
C22 | O3 | C21 | H24 | 176.7° | 61.3° |
O3 | C22 | H25 | H26 | 121.3° | 120.1° |
O3 | C22 | C23 | H27 | 63.4° | 176.8° |
O3 | C22 | C23 | H28 | 177.3° | 63.1° |
C20 | N | C23 | C22 | 50.0° | 58.6° |
C20 | N | C23 | C19 | 120.3° | 123.7° |
C20 | N | C19 | C18 | 110.1° | 66.4° |
C20 | N | C19 | H18 | 10.6° | 173.6° |
C20 | N | C19 | H19 | 129.3° | 53.6° |
N | C20 | H21 | H22 | 119.3° | 120.1° |
N | C20 | C21 | H23 | 69.6° | 176.8° |
N | C20 | C21 | H24 | 170.6° | 63.1° |
C20 | N | C23 | H27 | 70.3° | 178.5° |
C20 | N | C23 | H28 | 170.3° | 61.3° |
C8 | C7 | C12 | C11 | 1.5° | 0.0° |
C8 | C7 | C12 | C5 | 176.6° | 179.7° |
C8 | C7 | C5 | C4 | 131.7° | 59.7° |
C8 | C7 | C5 | C6 | 98.7° | 60.3° |
C8 | C7 | C5 | H4 | 18.5° | 179.7° |
C7 | C8 | C9 | H6 | 178.3° | 179.9° |
C8 | C7 | C12 | H9 | 178.5° | 179.7° |
C17 | C16 | C15 | C14 | 1.1° | 0.0° |
C17 | C16 | C15 | C18 | 178.7° | 179.6° |
C17 | C16 | C15 | C1 | 179.6° | 180.0° |
C17 | C16 | C18 | C19 | 2.8° | 0.4° |
C17 | C16 | C18 | C | 179.6° | 179.8° |
C16 | C17 | H15 | H16 | 120.0° | 119.9° |
C16 | C17 | H15 | H17 | 120.0° | 119.9° |
C16 | C17 | H16 | H17 | 120.0° | 120.0° |
C11 | C12 | C7 | H9 | 180.0° | 179.7° |
C11 | C12 | C7 | C5 | 178.1° | 179.7° |
C12 | C11 | C10 | H7 | 179.3° | 180.0° |
C22 | C23 | N | H27 | 120.3° | 119.9° |
C22 | C23 | N | H28 | 120.3° | 119.9° |
C22 | C23 | N | C19 | 170.3° | 177.6° |
C23 | C22 | H25 | H26 | 121.3° | 120.1° |
C22 | C23 | H27 | H28 | 119.1° | 120.1° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C14 | C13 | C3 | H13 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 177.2° | 180.0° |
C13 | C14 | C15 | C1 | 1.3° | 0.0° |
C14 | C13 | C3 | O2 | 176.9° | 180.0° |
C14 | C13 | C3 | C2 | 0.8° | 0.0° |
C15 | C14 | C13 | C3 | 1.0° | 0.0° |
C14 | C15 | C16 | C1 | 178.4° | 180.0° |
C14 | C15 | C16 | C18 | 179.8° | 179.6° |
C14 | C15 | C1 | C2 | 1.2° | 0.0° |
C14 | C15 | C1 | O1 | 178.9° | 179.9° |
C15 | C14 | C13 | H13 | 179.0° | 180.0° |
C13 | C3 | O2 | C2 | 177.7° | 180.0° |
C13 | C3 | O2 | C4 | 167.0° | 0.0° |
C13 | C3 | C2 | C1 | 0.7° | 0.0° |
C13 | C3 | C2 | H1 | 179.3° | 179.9° |
C3 | C13 | C14 | H14 | 179.0° | 180.0° |
C23 | N | C19 | C18 | 126.4° | 170.0° |
C23 | N | C19 | H18 | 113.0° | 50.0° |
C23 | N | C19 | H19 | 5.7° | 70.0° |
C23 | N | C20 | H21 | 166.0° | 61.3° |
C23 | N | C20 | H22 | 74.5° | 178.6° |
N | C23 | C22 | H25 | 176.5° | 176.8° |
N | C23 | C22 | H26 | 62.6° | 63.1° |
N | C23 | H27 | H28 | 119.0° | 120.2° |
N | C19 | C18 | C16 | 95.3° | 95.0° |
N | C19 | C18 | H18 | 120.6° | 120.0° |
N | C19 | C18 | H19 | 120.7° | 120.0° |
N | C19 | C18 | C | 87.9° | 85.6° |
N | C19 | H18 | H19 | 118.0° | 120.0° |
C19 | N | C20 | H21 | 75.0° | 62.4° |
C19 | N | C20 | H22 | 44.6° | 57.7° |
C19 | N | C23 | H27 | 50.0° | 57.7° |
C19 | N | C23 | H28 | 69.4° | 62.5° |
C15 | C16 | C18 | C19 | 178.6° | 180.0° |
C15 | C16 | C18 | C | 1.8° | 0.7° |
C16 | C15 | C1 | C2 | 177.3° | 180.0° |
C16 | C15 | C1 | O1 | 0.5° | 0.1° |
C16 | C15 | C14 | H14 | 2.8° | 0.0° |
C15 | C16 | C17 | H15 | 180.0° | 0.0° |
C15 | C16 | C17 | H16 | 60.0° | 119.9° |
C15 | C16 | C17 | H17 | 60.0° | 120.0° |
C18 | C16 | C15 | C1 | 1.7° | 0.4° |
C16 | C18 | C19 | C | 176.7° | 179.3° |
C16 | C18 | C | O1 | 0.6° | 0.7° |
C16 | C18 | C | O | 179.7° | 179.7° |
C18 | C16 | C17 | H15 | 1.4° | 179.6° |
C18 | C16 | C17 | H16 | 121.4° | 59.6° |
C18 | C16 | C17 | H17 | 118.6° | 60.5° |
C16 | C18 | C19 | H18 | 25.3° | 144.9° |
C16 | C18 | C19 | H19 | 144.0° | 25.0° |
C12 | C7 | C5 | C4 | 44.9° | 120.0° |
C12 | C7 | C5 | C6 | 84.7° | 120.0° |
C12 | C7 | C5 | H4 | 158.2° | 0.0° |
C12 | C7 | C8 | H5 | 178.1° | 180.0° |
C7 | C12 | C11 | H8 | 179.1° | 180.0° |
C7 | C5 | C4 | O2 | 90.2° | 175.0° |
C7 | C5 | C4 | C6 | 130.1° | 120.0° |
C7 | C5 | C4 | H4 | 113.5° | 120.0° |
C7 | C5 | C6 | H4 | 117.3° | 120.0° |
C7 | C5 | C4 | H2 | 151.6° | 65.0° |
C7 | C5 | C4 | H3 | 28.1° | 55.0° |
C5 | C7 | C8 | H5 | 1.3° | 0.3° |
C5 | C7 | C12 | H9 | 1.9° | 0.0° |
C7 | C5 | C6 | H10 | 180.0° | 60.0° |
C7 | C5 | C6 | H11 | 60.0° | 180.0° |
C7 | C5 | C6 | H12 | 60.0° | 60.1° |
C15 | C1 | C2 | C3 | 0.9° | 0.1° |
C15 | C1 | C2 | O1 | 177.8° | 179.9° |
C15 | C1 | O1 | C | 0.8° | 0.0° |
C15 | C1 | C2 | H1 | 179.1° | 179.9° |
C1 | C15 | C14 | H14 | 178.8° | 180.0° |
O2 | C3 | C2 | C1 | 176.9° | 180.0° |
C3 | O2 | C4 | C5 | 177.4° | 180.0° |
O2 | C3 | C2 | H1 | 3.1° | 0.1° |
C3 | O2 | C4 | H2 | 59.2° | 60.0° |
C3 | O2 | C4 | H3 | 64.3° | 60.0° |
O2 | C3 | C13 | H13 | 3.1° | 0.0° |
C2 | C3 | O2 | C4 | 15.4° | 180.0° |
C3 | C2 | C1 | H1 | 180.0° | 179.9° |
C3 | C2 | C1 | O1 | 178.7° | 180.0° |
C2 | C3 | C13 | H13 | 179.2° | 180.0° |
O2 | C4 | C5 | H2 | 118.3° | 120.0° |
O2 | C4 | C5 | H3 | 118.2° | 120.0° |
O2 | C4 | C5 | C6 | 139.8° | 65.0° |
O2 | C4 | H2 | H3 | 124.9° | 120.0° |
O2 | C4 | C5 | H4 | 23.4° | 55.0° |
C19 | C18 | C | O1 | 177.4° | 180.0° |
C19 | C18 | C | O | 2.9° | 0.3° |
C18 | C19 | H18 | H19 | 118.1° | 120.0° |
C18 | C | O1 | C1 | 0.7° | 0.3° |
C18 | C | O1 | O | 179.7° | 179.7° |
C | C18 | C19 | H18 | 151.4° | 34.4° |
C | C18 | C19 | H19 | 32.7° | 154.3° |
C2 | C1 | O1 | C | 178.6° | 179.9° |
C1 | O1 | C | O | 179.0° | 180.0° |
O1 | C1 | C2 | H1 | 1.3° | 0.2° |
C4 | C5 | C6 | H4 | 116.3° | 120.0° |
C5 | C4 | H2 | H3 | 124.9° | 120.0° |
C4 | C5 | C6 | H10 | 53.6° | 180.0° |
C4 | C5 | C6 | H11 | 66.4° | 60.0° |
C4 | C5 | C6 | H12 | 173.6° | 59.9° |
C6 | C5 | C4 | H2 | 21.5° | 55.0° |
C6 | C5 | C4 | H3 | 102.0° | 175.0° |
C5 | C6 | H10 | H11 | 120.0° | 120.0° |
C5 | C6 | H10 | H12 | 120.0° | 120.1° |
C5 | C6 | H11 | H12 | 120.0° | 120.0° |
H2 | C4 | C5 | H4 | 94.9° | 175.0° |
H3 | C4 | C5 | H4 | 141.6° | 65.0° |
H4 | C5 | C6 | H10 | 62.7° | 60.0° |
H4 | C5 | C6 | H11 | 177.3° | 60.0° |
H4 | C5 | C6 | H12 | 57.3° | 179.9° |
H5 | C8 | C9 | H6 | 1.7° | 0.0° |
H6 | C9 | C10 | H7 | 1.1° | 0.0° |
H7 | C10 | C11 | H8 | 0.7° | 0.0° |
H8 | C11 | C12 | H9 | 0.9° | 0.3° |
H10 | C6 | H11 | H12 | 120.0° | 120.0° |
H13 | C13 | C14 | H14 | 1.0° | 0.0° |
H15 | C17 | H16 | H17 | 120.0° | 120.1° |
H21 | C20 | C21 | H23 | 50.6° | 56.9° |
H21 | C20 | C21 | H24 | 69.1° | 177.0° |
H22 | C20 | C21 | H23 | 170.2° | 63.3° |
H22 | C20 | C21 | H24 | 50.4° | 56.8° |
H25 | C22 | C23 | H27 | 56.2° | 63.2° |
H25 | C22 | C23 | H28 | 63.2° | 56.9° |
H26 | C22 | C23 | H27 | 177.0° | 56.9° |
H26 | C22 | C23 | H28 | 57.7° | 177.0° |