R5O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
C15 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
C13 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | C20 | sing | 1.42Å | 1.43Å | Aromatic |
N1 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
C17 | N2 | sing | 1.40Å | 1.43Å | |
C17 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
C20 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
O3 | S | doub | 1.42Å | 1.43Å | |
C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
N2 | S | sing | 1.66Å | 1.63Å | |
C11 | N | sing | 1.40Å | 1.42Å | |
S | C18 | sing | 1.81Å | 1.76Å | |
S | O4 | doub | 1.42Å | 1.43Å | |
N | C10 | sing | 1.35Å | 1.36Å | |
O | C | sing | 1.43Å | 1.43Å | |
O | C1 | sing | 1.43Å | 1.43Å | |
C10 | C1 | sing | 1.51Å | 1.57Å | |
C10 | O2 | doub | 1.21Å | 1.22Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | C9 | sing | 1.51Å | 1.51Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | O1 | sing | 1.43Å | 1.45Å | |
C4 | O1 | sing | 1.36Å | 1.37Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | CL | sing | 1.74Å | 1.74Å | |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
N2 | H9 | sing | 0.97Å | 1.00Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
N | H13 | sing | 0.97Å | 1.00Å | |
C | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C3 | H17 | sing | 1.09Å | 1.10Å | |
C3 | H18 | sing | 1.09Å | 1.10Å | |
C2 | H19 | sing | 1.09Å | 1.10Å | |
C2 | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C14 | 120.9° | 119.8° |
C15 | C16 | C17 | 121.1° | 121.0° |
C16 | C15 | H5 | 119.5° | 120.1° |
C15 | C16 | H10 | 119.5° | 119.5° |
C15 | C14 | C13 | 123.2° | 121.9° |
C15 | C14 | C20 | 118.8° | 119.5° |
C14 | C15 | H5 | 119.5° | 120.1° |
C14 | C13 | N1 | 124.2° | 120.3° |
C13 | C14 | C20 | 118.0° | 118.7° |
C14 | C13 | H4 | 117.9° | 119.9° |
C13 | N1 | C12 | 117.4° | 122.8° |
N1 | C13 | H4 | 117.9° | 119.9° |
C16 | C17 | N2 | 118.8° | 119.7° |
C16 | C17 | C19 | 119.7° | 120.6° |
C17 | C16 | H10 | 119.5° | 119.5° |
C14 | C20 | C19 | 118.4° | 119.7° |
C14 | C20 | C11 | 117.7° | 118.2° |
N1 | C12 | C11 | 125.2° | 121.6° |
N1 | C12 | H12 | 117.4° | 119.2° |
N2 | C17 | C19 | 121.4° | 119.7° |
C17 | N2 | S | 126.2° | 120.0° |
C17 | N2 | H9 | 105.2° | 120.0° |
C17 | C19 | C20 | 121.1° | 119.4° |
C17 | C19 | H11 | 119.5° | 120.3° |
C19 | C20 | C11 | 123.9° | 122.1° |
C20 | C19 | H11 | 119.4° | 120.3° |
C20 | C11 | C12 | 117.4° | 118.4° |
C20 | C11 | N | 118.9° | 120.8° |
O3 | S | N2 | 106.9° | 104.3° |
O3 | S | C18 | 108.4° | 110.6° |
O3 | S | O4 | 119.1° | 121.0° |
C12 | C11 | N | 123.6° | 120.8° |
C11 | C12 | H12 | 117.4° | 119.3° |
N2 | S | C18 | 106.3° | 104.4° |
N2 | S | O4 | 107.2° | 104.2° |
S | N2 | H9 | 105.1° | 120.0° |
C11 | N | C10 | 128.0° | 120.0° |
C11 | N | H13 | 116.0° | 120.0° |
C18 | S | O4 | 108.3° | 110.5° |
S | C18 | H6 | 109.5° | 109.5° |
S | C18 | H7 | 109.5° | 109.5° |
S | C18 | H8 | 109.5° | 109.4° |
N | C10 | C1 | 115.2° | 120.0° |
N | C10 | O2 | 124.1° | 120.0° |
C10 | N | H13 | 116.0° | 119.9° |
C | O | C1 | 117.0° | 114.0° |
O | C | H14 | 109.5° | 109.4° |
O | C | H15 | 109.4° | 109.4° |
O | C | H16 | 109.5° | 109.5° |
O | C1 | C10 | 102.4° | 109.4° |
O | C1 | C2 | 113.7° | 109.4° |
O | C1 | C9 | 110.1° | 109.5° |
C1 | C10 | O2 | 120.7° | 120.0° |
C10 | C1 | C2 | 107.6° | 109.4° |
C10 | C1 | C9 | 111.0° | 109.4° |
C2 | C1 | C9 | 111.6° | 109.7° |
C1 | C2 | C3 | 110.7° | 108.4° |
C1 | C2 | H19 | 109.2° | 109.7° |
C1 | C2 | H20 | 109.2° | 109.7° |
C1 | C9 | C8 | 120.4° | 118.7° |
C1 | C9 | C4 | 120.7° | 121.4° |
C2 | C3 | O1 | 112.1° | 108.4° |
C2 | C3 | H17 | 108.8° | 109.7° |
C2 | C3 | H18 | 108.8° | 109.7° |
C3 | C2 | H19 | 109.1° | 109.7° |
C3 | C2 | H20 | 109.2° | 109.6° |
C8 | C9 | C4 | 118.5° | 119.9° |
C9 | C8 | C7 | 119.4° | 120.3° |
C9 | C8 | H3 | 120.3° | 119.9° |
C9 | C4 | O1 | 122.8° | 121.8° |
C9 | C4 | C5 | 121.4° | 119.7° |
C8 | C7 | CL | 118.5° | 120.0° |
C8 | C7 | C6 | 122.2° | 120.0° |
C7 | C8 | H3 | 120.3° | 119.8° |
C3 | O1 | C4 | 114.7° | 117.8° |
O1 | C3 | H17 | 108.8° | 109.6° |
O1 | C3 | H18 | 108.8° | 109.7° |
O1 | C4 | C5 | 115.7° | 118.5° |
C4 | C5 | C6 | 119.4° | 120.2° |
C4 | C5 | H1 | 120.3° | 119.9° |
CL | C7 | C6 | 119.3° | 120.0° |
C7 | C6 | C5 | 119.1° | 119.9° |
C7 | C6 | H2 | 120.5° | 120.0° |
C6 | C5 | H1 | 120.3° | 119.8° |
C5 | C6 | H2 | 120.5° | 120.1° |
H6 | C18 | H7 | 109.5° | 109.5° |
H6 | C18 | H8 | 109.5° | 109.4° |
H7 | C18 | H8 | 109.5° | 109.5° |
H14 | C | H15 | 109.5° | 109.5° |
H14 | C | H16 | 109.4° | 109.5° |
H15 | C | H16 | 109.5° | 109.5° |
H17 | C3 | H18 | 109.5° | 109.7° |
H19 | C2 | H20 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C14 | H5 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 178.5° | 180.0° |
C15 | C16 | C17 | H10 | 180.0° | 179.9° |
C16 | C15 | C14 | C20 | 0.4° | 0.0° |
C15 | C16 | C17 | N2 | 178.3° | 179.9° |
C15 | C16 | C17 | C19 | 0.8° | 0.0° |
C15 | C14 | C13 | C20 | 178.9° | 180.0° |
C15 | C14 | C13 | N1 | 178.7° | 180.0° |
C14 | C15 | C16 | C17 | 0.4° | 0.0° |
C15 | C14 | C20 | C19 | 0.7° | 0.0° |
C15 | C14 | C20 | C11 | 179.2° | 179.9° |
C15 | C14 | C13 | H4 | 1.3° | 0.1° |
C14 | C15 | C16 | H10 | 179.6° | 179.9° |
C14 | C13 | N1 | H4 | 180.0° | 180.0° |
C14 | C13 | N1 | C12 | 0.4° | 0.0° |
C13 | C14 | C20 | C19 | 178.3° | 180.0° |
C13 | C14 | C20 | C11 | 0.2° | 0.0° |
C13 | C14 | C15 | H5 | 1.5° | 0.0° |
N1 | C13 | C14 | C20 | 0.3° | 0.0° |
C13 | N1 | C12 | C11 | 0.1° | 0.0° |
C13 | N1 | C12 | H12 | 179.9° | 180.0° |
C16 | C17 | N2 | C19 | 179.1° | 179.9° |
C16 | C17 | C19 | C20 | 0.5° | 0.0° |
C16 | C17 | N2 | S | 179.6° | 43.8° |
C17 | C16 | C15 | H5 | 179.6° | 180.0° |
C16 | C17 | N2 | H9 | 57.4° | 136.2° |
C16 | C17 | C19 | H11 | 179.5° | 180.0° |
C14 | C20 | C19 | C17 | 0.3° | 0.0° |
C14 | C20 | C19 | C11 | 178.4° | 179.9° |
C14 | C20 | C11 | C12 | 0.5° | 0.1° |
C14 | C20 | C11 | N | 179.0° | 179.9° |
C20 | C14 | C13 | H4 | 179.7° | 180.0° |
C20 | C14 | C15 | H5 | 179.6° | 180.0° |
C14 | C20 | C19 | H11 | 179.7° | 180.0° |
N1 | C12 | C11 | C20 | 0.4° | 0.1° |
N1 | C12 | C11 | H12 | 180.0° | 179.9° |
N1 | C12 | C11 | N | 178.8° | 179.9° |
C12 | N1 | C13 | H4 | 179.6° | 180.0° |
N2 | C17 | C19 | C20 | 178.6° | 180.0° |
C17 | N2 | S | O3 | 64.2° | 55.2° |
C17 | N2 | S | H9 | 122.2° | 179.9° |
C17 | N2 | S | C18 | 179.7° | 60.9° |
C17 | N2 | S | O4 | 64.6° | 177.0° |
N2 | C17 | C16 | H10 | 1.7° | 0.0° |
N2 | C17 | C19 | H11 | 1.4° | 0.1° |
C17 | C19 | C20 | H11 | 180.0° | 180.0° |
C17 | C19 | C20 | C11 | 178.7° | 179.9° |
C19 | C17 | N2 | S | 0.5° | 136.2° |
C19 | C17 | N2 | H9 | 121.8° | 43.9° |
C19 | C17 | C16 | H10 | 179.2° | 179.9° |
C19 | C20 | C11 | C12 | 177.9° | 180.0° |
C19 | C20 | C11 | N | 0.6° | 0.1° |
C20 | C11 | C12 | N | 178.4° | 179.9° |
C20 | C11 | N | C10 | 96.2° | 162.8° |
C11 | C20 | C19 | H11 | 1.3° | 0.1° |
C20 | C11 | C12 | H12 | 179.6° | 180.0° |
C20 | C11 | N | H13 | 83.8° | 17.2° |
O3 | S | N2 | C18 | 115.6° | 116.1° |
O3 | S | N2 | O4 | 128.7° | 127.9° |
O3 | S | C18 | O4 | 130.5° | 136.8° |
O3 | S | C18 | H6 | 180.0° | 168.7° |
O3 | S | C18 | H7 | 60.0° | 48.6° |
O3 | S | C18 | H8 | 60.0° | 71.3° |
O3 | S | N2 | H9 | 173.6° | 124.8° |
C12 | C11 | N | C10 | 82.2° | 17.1° |
C12 | C11 | N | H13 | 97.8° | 162.9° |
N2 | S | C18 | O4 | 114.9° | 111.6° |
N2 | S | C18 | H6 | 65.4° | 57.0° |
N2 | S | C18 | H7 | 54.6° | 63.0° |
N2 | S | C18 | H8 | 174.6° | 177.0° |
C11 | N | C10 | H13 | 180.0° | 180.0° |
C11 | N | C10 | C1 | 177.8° | 173.8° |
C11 | N | C10 | O2 | 0.6° | 6.1° |
N | C11 | C12 | H12 | 1.2° | 0.1° |
S | C18 | H6 | H7 | 120.0° | 120.0° |
S | C18 | H6 | H8 | 120.0° | 120.0° |
S | C18 | H7 | H8 | 120.0° | 120.0° |
C18 | S | N2 | H9 | 58.0° | 119.1° |
O4 | S | C18 | H6 | 49.5° | 54.5° |
O4 | S | C18 | H7 | 169.5° | 174.6° |
O4 | S | C18 | H8 | 70.5° | 65.4° |
O4 | S | N2 | H9 | 57.6° | 3.1° |
N | C10 | C1 | O | 35.6° | 37.5° |
N | C10 | C1 | O2 | 178.5° | 180.0° |
N | C10 | C1 | C2 | 84.6° | 157.4° |
N | C10 | C1 | C9 | 153.1° | 82.4° |
C | O | C1 | C10 | 178.0° | 57.3° |
C | O | C1 | C2 | 62.2° | 62.6° |
C | O | C1 | C9 | 63.9° | 177.2° |
O | C | H14 | H15 | 120.0° | 120.0° |
O | C | H14 | H16 | 120.0° | 120.0° |
O | C | H15 | H16 | 120.0° | 120.0° |
O | C1 | C10 | C2 | 120.2° | 119.9° |
O | C1 | C10 | C9 | 117.5° | 119.9° |
O | C1 | C10 | O2 | 146.0° | 142.5° |
O | C1 | C2 | C9 | 125.3° | 120.1° |
O | C1 | C2 | C3 | 165.9° | 168.2° |
O | C1 | C9 | C8 | 41.0° | 42.7° |
O | C1 | C9 | C4 | 145.8° | 137.8° |
C1 | O | C | H14 | 180.0° | 64.9° |
C1 | O | C | H15 | 60.0° | 175.1° |
C1 | O | C | H16 | 60.0° | 55.1° |
O | C1 | C2 | H19 | 74.0° | 72.0° |
O | C1 | C2 | H20 | 45.7° | 48.6° |
C10 | C1 | C2 | C9 | 122.0° | 120.0° |
C10 | C1 | C2 | C3 | 81.4° | 71.9° |
C10 | C1 | C9 | C8 | 71.7° | 77.2° |
C10 | C1 | C9 | C4 | 101.5° | 102.3° |
C1 | C10 | N | H13 | 2.2° | 6.2° |
C10 | C1 | C2 | H19 | 38.7° | 47.9° |
C10 | C1 | C2 | H20 | 158.4° | 168.5° |
O2 | C10 | C1 | C2 | 93.9° | 22.6° |
O2 | C10 | C1 | C9 | 28.5° | 97.6° |
O2 | C10 | N | H13 | 179.4° | 173.9° |
C1 | C2 | C3 | H19 | 120.2° | 119.8° |
C1 | C2 | C3 | H20 | 120.2° | 119.7° |
C2 | C1 | C9 | C8 | 168.3° | 162.8° |
C2 | C1 | C9 | C4 | 18.6° | 17.8° |
C1 | C2 | C3 | O1 | 58.1° | 64.7° |
C1 | C2 | C3 | H17 | 62.3° | 175.7° |
C1 | C2 | C3 | H18 | 178.5° | 55.1° |
C1 | C2 | H19 | H20 | 119.5° | 120.6° |
C9 | C1 | C2 | C3 | 40.6° | 48.1° |
C1 | C9 | C8 | C4 | 173.3° | 179.5° |
C1 | C9 | C8 | C7 | 173.2° | 179.8° |
C1 | C9 | C4 | O1 | 11.5° | 0.6° |
C1 | C9 | C4 | C5 | 171.8° | 179.7° |
C1 | C9 | C8 | H3 | 6.8° | 0.4° |
C9 | C1 | C2 | H19 | 160.8° | 167.9° |
C9 | C1 | C2 | H20 | 79.6° | 71.5° |
C2 | C3 | O1 | H17 | 120.4° | 119.7° |
C2 | C3 | O1 | H18 | 120.4° | 119.8° |
C2 | C3 | O1 | C4 | 50.9° | 49.2° |
C2 | C3 | H17 | H18 | 118.8° | 120.6° |
C3 | C2 | H19 | H20 | 119.4° | 120.4° |
C9 | C8 | C7 | H3 | 180.0° | 179.8° |
C8 | C9 | C4 | O1 | 175.2° | 179.9° |
C8 | C9 | C4 | C5 | 1.5° | 0.2° |
C9 | C8 | C7 | CL | 178.3° | 179.8° |
C9 | C8 | C7 | C6 | 1.5° | 0.2° |
C4 | C9 | C8 | C7 | 0.2° | 0.3° |
C9 | C4 | O1 | C3 | 27.4° | 17.4° |
C9 | C4 | O1 | C5 | 176.9° | 179.7° |
C9 | C4 | C5 | C6 | 1.2° | 0.1° |
C9 | C4 | C5 | H1 | 178.8° | 179.9° |
C4 | C9 | C8 | H3 | 179.9° | 179.9° |
C8 | C7 | CL | C6 | 179.7° | 180.0° |
C8 | C7 | C6 | C5 | 1.7° | 0.1° |
C8 | C7 | C6 | H2 | 178.2° | 179.9° |
C3 | O1 | C4 | C5 | 155.7° | 162.9° |
O1 | C3 | H17 | H18 | 118.8° | 120.5° |
O1 | C3 | C2 | H19 | 178.3° | 175.6° |
O1 | C3 | C2 | H20 | 62.0° | 55.1° |
O1 | C4 | C5 | C6 | 175.7° | 179.8° |
O1 | C4 | C5 | H1 | 4.3° | 0.2° |
C4 | O1 | C3 | H17 | 69.5° | 168.9° |
C4 | O1 | C3 | H18 | 171.3° | 70.6° |
C4 | C5 | C6 | C7 | 0.4° | 0.0° |
C4 | C5 | C6 | H1 | 180.0° | 180.0° |
C4 | C5 | C6 | H2 | 179.6° | 179.9° |
CL | C7 | C6 | C5 | 178.0° | 180.0° |
CL | C7 | C6 | H2 | 2.0° | 0.1° |
CL | C7 | C8 | H3 | 1.7° | 0.0° |
C7 | C6 | C5 | H2 | 180.0° | 180.0° |
C7 | C6 | C5 | H1 | 179.6° | 180.0° |
C6 | C7 | C8 | H3 | 178.5° | 180.0° |
H1 | C5 | C6 | H2 | 0.4° | 0.1° |
H5 | C15 | C16 | H10 | 0.4° | 0.1° |
H6 | C18 | H7 | H8 | 120.0° | 120.0° |
H14 | C | H15 | H16 | 120.0° | 120.0° |
H17 | C3 | C2 | H19 | 57.9° | 55.9° |
H17 | C3 | C2 | H20 | 177.6° | 64.6° |
H18 | C3 | C2 | H19 | 61.3° | 64.7° |
H18 | C3 | C2 | H20 | 58.4° | 174.8° |