952
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
O2 | C22 | doub | 1.22Å | 1.23Å | |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | O | sing | 1.36Å | 1.40Å | |
N2 | C22 | sing | 1.35Å | 1.38Å | |
N2 | C21 | sing | 1.35Å | 1.37Å | |
C22 | C1 | sing | 1.42Å | 1.45Å | |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
O1 | C21 | doub | 1.22Å | 1.22Å | |
O | C11 | sing | 1.36Å | 1.40Å | |
C21 | N | sing | 1.35Å | 1.38Å | |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C | sing | 1.51Å | 1.50Å | |
C1 | C2 | doub | 1.35Å | 1.34Å | |
N | C2 | sing | 1.37Å | 1.38Å | |
N | C3 | sing | 1.46Å | 1.48Å | |
C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.51Å | |
C3 | C7 | sing | 1.53Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C7 | N1 | sing | 1.47Å | 1.47Å | |
N1 | C8 | sing | 1.47Å | 1.47Å | |
N1 | C6 | sing | 1.47Å | 1.47Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C6 | C5 | sing | 1.53Å | 1.51Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
N2 | H24 | sing | 0.97Å | 1.00Å | |
C2 | H4 | sing | 1.08Å | 1.08Å | |
C3 | H | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.08Å | 1.08Å | |
C13 | H17 | sing | 1.08Å | 1.08Å | |
C12 | H16 | sing | 1.08Å | 1.08Å | |
C10 | H15 | sing | 1.08Å | 1.08Å | |
C20 | H23 | sing | 1.08Å | 1.08Å | |
C19 | H22 | sing | 1.08Å | 1.08Å | |
C18 | H21 | sing | 1.08Å | 1.08Å | |
C17 | H20 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C18 | C17 | 119.9° | 120.1° |
C18 | C19 | C20 | 120.4° | 120.0° |
C18 | C19 | H22 | 119.8° | 120.0° |
C19 | C18 | H21 | 120.0° | 120.0° |
C18 | C17 | C16 | 120.5° | 120.1° |
C17 | C18 | H21 | 120.0° | 119.9° |
C18 | C17 | H20 | 119.8° | 120.0° |
C19 | C20 | C15 | 119.4° | 120.0° |
C19 | C20 | H23 | 120.3° | 120.1° |
C20 | C19 | H22 | 119.8° | 120.0° |
C17 | C16 | C15 | 119.3° | 119.9° |
C16 | C17 | H20 | 119.8° | 120.0° |
C17 | C16 | H19 | 120.4° | 120.0° |
C20 | C15 | C16 | 120.5° | 119.9° |
C20 | C15 | O | 118.4° | 120.1° |
C15 | C20 | H23 | 120.3° | 120.0° |
O2 | C22 | N2 | 119.9° | 120.3° |
O2 | C22 | C1 | 125.0° | 120.3° |
C16 | C15 | O | 121.1° | 120.0° |
C15 | C16 | H19 | 120.4° | 120.0° |
C15 | O | C11 | 120.3° | 118.0° |
C22 | N2 | C21 | 127.2° | 120.3° |
N2 | C22 | C1 | 115.1° | 119.4° |
C22 | N2 | H24 | 116.4° | 119.9° |
N2 | C21 | O1 | 122.2° | 119.6° |
N2 | C21 | N | 114.7° | 120.9° |
C21 | N2 | H24 | 116.4° | 119.8° |
C22 | C1 | C | 118.7° | 120.4° |
C22 | C1 | C2 | 118.2° | 119.1° |
C13 | C12 | C11 | 118.9° | 119.9° |
C12 | C13 | C14 | 120.5° | 120.1° |
C12 | C13 | H17 | 119.8° | 120.0° |
C13 | C12 | H16 | 120.6° | 120.1° |
C12 | C11 | O | 120.3° | 120.1° |
C12 | C11 | C10 | 120.8° | 119.9° |
C11 | C12 | H16 | 120.5° | 120.0° |
O1 | C21 | N | 123.1° | 119.6° |
O | C11 | C10 | 118.8° | 120.1° |
C21 | N | C2 | 121.4° | 120.6° |
C21 | N | C3 | 118.2° | 119.7° |
C13 | C14 | C9 | 120.8° | 120.1° |
C13 | C14 | H18 | 119.6° | 120.0° |
C14 | C13 | H17 | 119.8° | 119.9° |
C11 | C10 | C9 | 120.1° | 119.9° |
C11 | C10 | H15 | 119.9° | 120.1° |
C | C1 | C2 | 123.0° | 120.5° |
C1 | C | H2 | 109.5° | 109.5° |
C1 | C | H1 | 109.5° | 109.5° |
C1 | C | H3 | 109.5° | 109.4° |
C1 | C2 | N | 123.4° | 119.7° |
C1 | C2 | H4 | 118.3° | 120.2° |
C2 | N | C3 | 120.4° | 119.7° |
N | C2 | H4 | 118.3° | 120.2° |
N | C3 | C7 | 108.3° | 109.5° |
N | C3 | C4 | 111.4° | 109.5° |
N | C3 | H | 109.5° | 109.5° |
C14 | C9 | C10 | 118.8° | 120.1° |
C14 | C9 | C8 | 120.7° | 120.0° |
C9 | C14 | H18 | 119.6° | 119.9° |
C10 | C9 | C8 | 120.5° | 120.0° |
C9 | C10 | H15 | 119.9° | 120.0° |
C9 | C8 | N1 | 113.9° | 109.5° |
C9 | C8 | H14 | 108.4° | 109.5° |
C9 | C8 | H13 | 108.3° | 109.5° |
C7 | C3 | C4 | 109.6° | 109.3° |
C3 | C7 | N1 | 112.1° | 109.5° |
C7 | C3 | H | 109.1° | 109.5° |
C3 | C7 | H12 | 108.8° | 109.5° |
C3 | C7 | H11 | 108.8° | 109.5° |
C3 | C4 | C5 | 109.4° | 109.1° |
C4 | C3 | H | 108.9° | 109.6° |
C3 | C4 | H6 | 109.5° | 109.5° |
C3 | C4 | H5 | 109.5° | 109.5° |
C7 | N1 | C8 | 111.7° | 111.0° |
C7 | N1 | C6 | 110.4° | 111.2° |
N1 | C7 | H12 | 108.8° | 109.5° |
N1 | C7 | H11 | 108.8° | 109.4° |
C8 | N1 | C6 | 110.7° | 111.0° |
N1 | C8 | H14 | 108.3° | 109.5° |
N1 | C8 | H13 | 108.4° | 109.4° |
N1 | C6 | C5 | 112.2° | 109.5° |
N1 | C6 | H9 | 108.8° | 109.5° |
N1 | C6 | H10 | 108.8° | 109.5° |
C4 | C5 | C6 | 110.3° | 109.3° |
C4 | C5 | H8 | 109.3° | 109.5° |
C4 | C5 | H7 | 109.3° | 109.6° |
C5 | C4 | H6 | 109.5° | 109.5° |
C5 | C4 | H5 | 109.4° | 109.5° |
C5 | C6 | H9 | 108.8° | 109.4° |
C5 | C6 | H10 | 108.8° | 109.5° |
C6 | C5 | H8 | 109.2° | 109.5° |
C6 | C5 | H7 | 109.3° | 109.5° |
H2 | C | H1 | 109.5° | 109.5° |
H2 | C | H3 | 109.5° | 109.5° |
H1 | C | H3 | 109.5° | 109.5° |
H12 | C7 | H11 | 109.5° | 109.4° |
H9 | C6 | H10 | 109.5° | 109.4° |
H8 | C5 | H7 | 109.5° | 109.5° |
H6 | C4 | H5 | 109.5° | 109.6° |
H14 | C8 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C18 | C17 | H21 | 180.0° | 180.0° |
C18 | C19 | C20 | H22 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 0.3° | 0.3° |
C18 | C19 | C20 | C15 | 0.2° | 0.0° |
C18 | C19 | C20 | H23 | 179.8° | 180.0° |
C19 | C18 | C17 | H20 | 179.7° | 180.0° |
C17 | C18 | C19 | C20 | 0.2° | 0.0° |
C18 | C17 | C16 | H20 | 180.0° | 179.7° |
C18 | C17 | C16 | C15 | 0.1° | 0.6° |
C17 | C18 | C19 | H22 | 179.8° | 180.0° |
C18 | C17 | C16 | H19 | 179.9° | 180.0° |
C19 | C20 | C15 | H23 | 180.0° | 180.0° |
C19 | C20 | C15 | C16 | 0.6° | 0.3° |
C19 | C20 | C15 | O | 177.9° | 180.0° |
C20 | C19 | C18 | H21 | 179.8° | 179.9° |
C17 | C16 | C15 | C20 | 0.5° | 0.6° |
C17 | C16 | C15 | H19 | 180.0° | 179.4° |
C17 | C16 | C15 | O | 178.0° | 179.7° |
C16 | C17 | C18 | H21 | 179.7° | 179.7° |
C20 | C15 | C16 | O | 178.5° | 179.7° |
C20 | C15 | O | C11 | 154.8° | 90.0° |
C15 | C20 | C19 | H22 | 179.8° | 180.0° |
C20 | C15 | C16 | H19 | 179.5° | 180.0° |
O2 | C22 | N2 | C1 | 179.6° | 179.8° |
O2 | C22 | N2 | C21 | 179.6° | 180.0° |
O2 | C22 | C1 | C | 0.6° | 0.1° |
O2 | C22 | C1 | C2 | 179.4° | 180.0° |
O2 | C22 | N2 | H24 | 0.4° | 0.0° |
C16 | C15 | O | C11 | 26.7° | 90.3° |
C16 | C15 | C20 | H23 | 179.4° | 179.7° |
C15 | C16 | C17 | H20 | 179.9° | 179.7° |
C15 | O | C11 | C12 | 72.4° | 0.6° |
C15 | O | C11 | C10 | 110.5° | 179.2° |
O | C15 | C20 | H23 | 2.1° | 0.0° |
O | C15 | C16 | H19 | 2.0° | 0.3° |
C22 | N2 | C21 | H24 | 180.0° | 180.0° |
C22 | N2 | C21 | O1 | 179.3° | 180.0° |
C22 | N2 | C21 | N | 0.1° | 0.0° |
N2 | C22 | C1 | C | 179.8° | 179.7° |
N2 | C22 | C1 | C2 | 0.1° | 0.2° |
C21 | N2 | C22 | C1 | 0.0° | 0.2° |
N2 | C21 | O1 | N | 179.3° | 180.0° |
N2 | C21 | N | C2 | 0.0° | 0.3° |
N2 | C21 | N | C3 | 179.1° | 180.0° |
C22 | C1 | C | C2 | 179.9° | 179.9° |
C22 | C1 | C2 | N | 0.2° | 0.1° |
C22 | C1 | C | H2 | 180.0° | 0.1° |
C22 | C1 | C | H1 | 60.0° | 119.9° |
C22 | C1 | C | H3 | 60.0° | 120.1° |
C1 | C22 | N2 | H24 | 180.0° | 179.8° |
C22 | C1 | C2 | H4 | 179.8° | 180.0° |
C13 | C12 | C11 | H16 | 180.0° | 180.0° |
C13 | C12 | C11 | O | 176.3° | 180.0° |
C12 | C13 | C14 | H17 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 0.8° | 0.3° |
C12 | C13 | C14 | C9 | 0.3° | 0.0° |
C12 | C13 | C14 | H18 | 179.7° | 180.0° |
C12 | C11 | O | C10 | 177.2° | 179.7° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C12 | C11 | C10 | C9 | 1.1° | 0.5° |
C11 | C12 | C13 | H17 | 179.9° | 180.0° |
C12 | C11 | C10 | H15 | 178.9° | 180.0° |
O1 | C21 | N | C2 | 179.3° | 179.7° |
O1 | C21 | N | C3 | 0.3° | 0.0° |
O1 | C21 | N2 | H24 | 0.7° | 0.0° |
O | C11 | C10 | C9 | 176.1° | 179.8° |
O | C11 | C12 | H16 | 3.7° | 0.0° |
O | C11 | C10 | H15 | 3.9° | 0.2° |
C21 | N | C2 | C1 | 0.1° | 0.4° |
C21 | N | C2 | C3 | 179.1° | 179.7° |
C21 | N | C3 | C7 | 108.3° | 60.0° |
C21 | N | C3 | C4 | 131.0° | 59.8° |
N | C21 | N2 | H24 | 179.9° | 180.0° |
C21 | N | C2 | H4 | 179.9° | 179.7° |
C21 | N | C3 | H | 10.5° | 179.9° |
C13 | C14 | C9 | H18 | 180.0° | 180.0° |
C13 | C14 | C9 | C10 | 0.0° | 0.2° |
C13 | C14 | C9 | C8 | 179.1° | 180.0° |
C14 | C13 | C12 | H16 | 179.9° | 180.0° |
C11 | C10 | C9 | C14 | 0.7° | 0.5° |
C11 | C10 | C9 | H15 | 180.0° | 179.5° |
C11 | C10 | C9 | C8 | 178.4° | 179.7° |
C10 | C11 | C12 | H16 | 179.2° | 179.7° |
C | C1 | C2 | N | 179.7° | 180.0° |
C1 | C | H2 | H1 | 120.0° | 120.1° |
C1 | C | H2 | H3 | 120.0° | 120.0° |
C1 | C | H1 | H3 | 120.0° | 120.0° |
C | C1 | C2 | H4 | 0.3° | 0.1° |
C1 | C2 | N | H4 | 180.0° | 179.9° |
C1 | C2 | N | C3 | 178.9° | 180.0° |
C2 | C1 | C | H2 | 0.1° | 179.9° |
C2 | C1 | C | H1 | 120.1° | 59.9° |
C2 | C1 | C | H3 | 119.9° | 60.1° |
C2 | N | C3 | C7 | 70.7° | 120.3° |
C2 | N | C3 | C4 | 49.9° | 119.9° |
C2 | N | C3 | H | 170.4° | 0.2° |
N | C3 | C7 | C4 | 121.7° | 119.9° |
N | C3 | C7 | H | 119.1° | 120.1° |
N | C3 | C4 | H | 120.9° | 120.1° |
N | C3 | C7 | N1 | 180.0° | 179.1° |
N | C3 | C4 | C5 | 176.2° | 177.6° |
C3 | N | C2 | H4 | 1.0° | 0.0° |
N | C3 | C7 | H12 | 59.7° | 59.1° |
N | C3 | C7 | H11 | 59.6° | 60.9° |
N | C3 | C4 | H6 | 63.8° | 62.5° |
N | C3 | C4 | H5 | 56.2° | 57.7° |
C14 | C9 | C10 | C8 | 179.1° | 179.8° |
C14 | C9 | C8 | N1 | 122.7° | 90.0° |
C14 | C9 | C8 | H14 | 2.0° | 30.1° |
C14 | C9 | C8 | H13 | 116.7° | 150.1° |
C9 | C14 | C13 | H17 | 179.7° | 180.0° |
C14 | C9 | C10 | H15 | 179.3° | 180.0° |
C10 | C9 | C8 | N1 | 58.3° | 90.3° |
C10 | C9 | C8 | H14 | 178.9° | 149.7° |
C10 | C9 | C8 | H13 | 62.4° | 29.7° |
C10 | C9 | C14 | H18 | 180.0° | 179.8° |
C9 | C8 | N1 | C7 | 65.3° | 170.0° |
C9 | C8 | N1 | H14 | 120.6° | 120.0° |
C9 | C8 | N1 | H13 | 120.6° | 120.0° |
C9 | C8 | N1 | C6 | 171.3° | 65.8° |
C9 | C8 | H14 | H13 | 118.0° | 120.0° |
C8 | C9 | C14 | H18 | 0.9° | 0.0° |
C8 | C9 | C10 | H15 | 1.6° | 0.2° |
C7 | C3 | C4 | H | 119.3° | 119.9° |
C3 | C7 | N1 | H12 | 120.4° | 120.1° |
C3 | C7 | N1 | H11 | 120.4° | 120.0° |
C3 | C7 | N1 | C8 | 178.5° | 174.2° |
C3 | C7 | N1 | C6 | 57.9° | 61.7° |
C7 | C3 | C4 | C5 | 56.3° | 57.7° |
C3 | C7 | H12 | H11 | 118.8° | 120.0° |
C7 | C3 | C4 | H6 | 176.3° | 177.5° |
C7 | C3 | C4 | H5 | 63.6° | 62.2° |
C4 | C3 | C7 | N1 | 58.3° | 59.2° |
C3 | C4 | C5 | H6 | 120.0° | 119.8° |
C3 | C4 | C5 | H5 | 120.0° | 119.9° |
C3 | C4 | C5 | C6 | 55.7° | 57.7° |
C4 | C3 | C7 | H12 | 62.1° | 60.9° |
C4 | C3 | C7 | H11 | 178.7° | 179.2° |
C3 | C4 | C5 | H8 | 64.5° | 177.6° |
C3 | C4 | C5 | H7 | 175.8° | 62.3° |
C3 | C4 | H6 | H5 | 120.0° | 120.2° |
C7 | N1 | C8 | C6 | 123.4° | 124.2° |
C7 | N1 | C6 | C5 | 56.8° | 61.7° |
N1 | C7 | C3 | H | 60.9° | 60.8° |
N1 | C7 | H12 | H11 | 118.8° | 119.9° |
C7 | N1 | C6 | H9 | 63.6° | 58.3° |
C7 | N1 | C6 | H10 | 177.2° | 178.2° |
C7 | N1 | C8 | H14 | 55.3° | 70.0° |
C7 | N1 | C8 | H13 | 174.0° | 50.0° |
C8 | N1 | C6 | C5 | 179.0° | 174.2° |
C8 | N1 | C7 | H12 | 61.1° | 65.8° |
C8 | N1 | C7 | H11 | 58.1° | 54.1° |
C8 | N1 | C6 | H9 | 60.6° | 65.9° |
C8 | N1 | C6 | H10 | 58.6° | 54.1° |
N1 | C8 | H14 | H13 | 118.0° | 119.9° |
N1 | C6 | C5 | C4 | 56.4° | 59.2° |
N1 | C6 | C5 | H9 | 120.4° | 120.0° |
N1 | C6 | C5 | H10 | 120.4° | 120.0° |
C6 | N1 | C7 | H12 | 62.5° | 58.3° |
C6 | N1 | C7 | H11 | 178.3° | 178.2° |
N1 | C6 | H9 | H10 | 118.8° | 120.0° |
N1 | C6 | C5 | H8 | 63.7° | 179.1° |
N1 | C6 | C5 | H7 | 176.6° | 60.9° |
C6 | N1 | C8 | H14 | 68.1° | 54.3° |
C6 | N1 | C8 | H13 | 50.6° | 174.2° |
C4 | C5 | C6 | H8 | 120.1° | 119.9° |
C4 | C5 | C6 | H7 | 120.1° | 120.0° |
C5 | C4 | C3 | H | 63.0° | 62.3° |
C4 | C5 | C6 | H9 | 64.0° | 60.8° |
C4 | C5 | C6 | H10 | 176.8° | 179.2° |
C4 | C5 | H8 | H7 | 119.6° | 120.1° |
C5 | C4 | H6 | H5 | 120.0° | 120.2° |
C5 | C6 | H9 | H10 | 118.8° | 120.0° |
C6 | C5 | H8 | H7 | 119.6° | 120.1° |
C6 | C5 | C4 | H6 | 175.6° | 177.5° |
C6 | C5 | C4 | H5 | 64.3° | 62.2° |
H2 | C | H1 | H3 | 120.0° | 120.0° |
H | C3 | C7 | H12 | 178.7° | 179.2° |
H | C3 | C7 | H11 | 59.5° | 59.2° |
H | C3 | C4 | H6 | 57.0° | 57.6° |
H | C3 | C4 | H5 | 177.1° | 177.8° |
H9 | C6 | C5 | H8 | 175.9° | 59.1° |
H9 | C6 | C5 | H7 | 56.2° | 179.2° |
H10 | C6 | C5 | H8 | 56.7° | 60.9° |
H10 | C6 | C5 | H7 | 63.0° | 59.2° |
H8 | C5 | C4 | H6 | 55.5° | 62.6° |
H8 | C5 | C4 | H5 | 175.5° | 57.7° |
H7 | C5 | C4 | H6 | 64.2° | 57.5° |
H7 | C5 | C4 | H5 | 55.8° | 177.8° |
H18 | C14 | C13 | H17 | 0.3° | 0.0° |
H17 | C13 | C12 | H16 | 0.1° | 0.0° |
H23 | C20 | C19 | H22 | 0.2° | 0.0° |
H22 | C19 | C18 | H21 | 0.2° | 0.0° |
H21 | C18 | C17 | H20 | 0.3° | 0.1° |
H20 | C17 | C16 | H19 | 0.1° | 0.3° |