EO4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.51Å | 1.48Å | |
O1 | C1 | sing | 1.34Å | 1.35Å | Aromatic |
O1 | N6 | sing | 1.21Å | 1.42Å | Aromatic |
C1 | C2 | doub | 1.37Å | 1.36Å | Aromatic |
N6 | C22 | doub | 1.30Å | 1.30Å | Aromatic |
C2 | C22 | sing | 1.42Å | 1.46Å | Aromatic |
C2 | C3 | sing | 1.48Å | 1.48Å | |
C22 | C23 | sing | 1.51Å | 1.49Å | |
C16 | C17 | sing | 1.53Å | 1.47Å | |
C16 | C15 | sing | 1.53Å | 1.50Å | |
C3 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
C17 | C15 | sing | 1.53Å | 1.50Å | |
C21 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.49Å | |
O | C4 | sing | 1.36Å | 1.37Å | |
O | C5 | sing | 1.43Å | 1.43Å | |
C4 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | N | sing | 1.39Å | 1.38Å | Aromatic |
C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
C14 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
N | C9 | sing | 1.37Å | 1.35Å | Aromatic |
C7 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
C13 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
C9 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C12 | N3 | sing | 1.36Å | 1.41Å | Aromatic |
C12 | N1 | sing | 1.39Å | 1.37Å | |
N5 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
N3 | C18 | sing | 1.46Å | 1.46Å | |
C11 | N1 | sing | 1.38Å | 1.39Å | |
C11 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
C19 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
C19 | C20 | sing | 1.51Å | 1.49Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
N1 | H4 | sing | 0.97Å | 1.00Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C23 | H6 | sing | 1.09Å | 1.10Å | |
C23 | H7 | sing | 1.09Å | 1.10Å | |
C23 | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.08Å | 1.08Å | |
N | H13 | sing | 0.97Å | 1.00Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C20 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C13 | H20 | sing | 1.08Å | 1.08Å | |
C15 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C17 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
C16 | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | O1 | 116.1° | 126.9° |
C | C1 | C2 | 133.9° | 126.9° |
C1 | C | H9 | 109.5° | 109.5° |
C1 | C | H10 | 109.4° | 109.5° |
C1 | C | H11 | 109.5° | 109.5° |
C1 | O1 | N6 | 109.0° | 111.8° |
O1 | C1 | C2 | 110.0° | 106.3° |
O1 | N6 | C22 | 106.2° | 112.0° |
C1 | C2 | C22 | 103.8° | 103.7° |
C1 | C2 | C3 | 128.6° | 128.2° |
N6 | C22 | C2 | 111.1° | 106.3° |
N6 | C22 | C23 | 119.7° | 126.9° |
C22 | C2 | C3 | 127.6° | 128.1° |
C2 | C22 | C23 | 129.1° | 126.9° |
C2 | C3 | C21 | 119.7° | 119.8° |
C2 | C3 | C4 | 121.7° | 119.9° |
C22 | C23 | H6 | 109.5° | 109.5° |
C22 | C23 | H7 | 109.4° | 109.4° |
C22 | C23 | H8 | 109.4° | 109.4° |
C17 | C16 | C15 | 60.7° | 60.0° |
C16 | C17 | C15 | 60.6° | 60.0° |
C16 | C17 | H22 | 119.9° | 117.5° |
C16 | C17 | H23 | 119.9° | 117.5° |
C17 | C16 | H24 | 119.9° | 117.5° |
C17 | C16 | H25 | 119.9° | 117.5° |
C16 | C15 | C17 | 58.7° | 60.0° |
C16 | C15 | C14 | 120.1° | 117.5° |
C16 | C15 | H21 | 115.0° | 117.5° |
C15 | C16 | H24 | 119.9° | 117.5° |
C15 | C16 | H25 | 119.9° | 117.5° |
C21 | C3 | C4 | 118.5° | 120.3° |
C3 | C21 | C8 | 120.2° | 120.0° |
C3 | C21 | H12 | 119.9° | 120.1° |
C3 | C4 | O | 115.5° | 120.0° |
C3 | C4 | C6 | 120.8° | 120.0° |
C17 | C15 | C14 | 121.2° | 117.5° |
C17 | C15 | H21 | 114.9° | 117.5° |
C15 | C17 | H22 | 119.9° | 117.5° |
C15 | C17 | H23 | 119.9° | 117.5° |
C21 | C8 | N | 129.1° | 132.2° |
C21 | C8 | C7 | 121.4° | 119.5° |
C8 | C21 | H12 | 119.9° | 119.9° |
C15 | C14 | C13 | 123.1° | 125.8° |
C15 | C14 | N2 | 127.3° | 125.8° |
C14 | C15 | H21 | 115.2° | 115.6° |
C4 | O | C5 | 118.4° | 117.0° |
O | C4 | C6 | 123.8° | 120.0° |
O | C5 | H1 | 109.5° | 109.5° |
O | C5 | H2 | 109.4° | 109.5° |
O | C5 | H3 | 109.4° | 109.5° |
C4 | C6 | C7 | 120.2° | 119.9° |
C4 | C6 | H5 | 119.9° | 120.0° |
N | C8 | C7 | 109.4° | 108.3° |
C8 | N | C9 | 109.3° | 110.4° |
C8 | N | H13 | 125.3° | 124.8° |
C8 | C7 | C6 | 118.8° | 120.2° |
C8 | C7 | C10 | 106.2° | 106.3° |
C13 | C14 | N2 | 109.6° | 108.4° |
C14 | C13 | C12 | 107.4° | 107.8° |
C14 | C13 | H20 | 126.3° | 126.1° |
C14 | N2 | N3 | 106.8° | 108.4° |
C6 | C7 | C10 | 134.9° | 133.5° |
C7 | C6 | H5 | 119.9° | 120.1° |
N | C9 | C10 | 108.9° | 108.4° |
N | C9 | N5 | 126.9° | 133.1° |
C9 | N | H13 | 125.4° | 124.8° |
C7 | C10 | C9 | 106.2° | 106.7° |
C7 | C10 | C11 | 138.2° | 134.6° |
C13 | C12 | N3 | 105.2° | 107.5° |
C13 | C12 | N1 | 135.2° | 126.2° |
C12 | C13 | H20 | 126.3° | 126.1° |
N2 | N3 | C12 | 111.1° | 107.8° |
N2 | N3 | C18 | 119.4° | 126.1° |
C10 | C9 | N5 | 124.0° | 118.5° |
C9 | C10 | C11 | 115.3° | 118.7° |
C9 | N5 | C19 | 115.2° | 120.8° |
C10 | C11 | N1 | 122.7° | 120.8° |
C10 | C11 | N4 | 119.8° | 118.4° |
N3 | C12 | N1 | 119.2° | 126.2° |
C12 | N3 | C18 | 129.4° | 126.2° |
C12 | N1 | C11 | 130.8° | 120.0° |
C12 | N1 | H4 | 114.6° | 120.0° |
N5 | C19 | N4 | 125.4° | 122.6° |
N5 | C19 | C20 | 117.4° | 118.7° |
N3 | C18 | H17 | 109.5° | 109.5° |
N3 | C18 | H18 | 109.5° | 109.4° |
N3 | C18 | H19 | 109.5° | 109.5° |
N1 | C11 | N4 | 116.9° | 120.8° |
C11 | N1 | H4 | 114.6° | 120.0° |
C11 | N4 | C19 | 120.2° | 120.9° |
N4 | C19 | C20 | 117.2° | 118.6° |
C19 | C20 | H14 | 109.5° | 109.5° |
C19 | C20 | H15 | 109.5° | 109.5° |
C19 | C20 | H16 | 109.5° | 109.4° |
H1 | C5 | H2 | 109.5° | 109.4° |
H1 | C5 | H3 | 109.4° | 109.5° |
H2 | C5 | H3 | 109.5° | 109.4° |
H6 | C23 | H7 | 109.5° | 109.5° |
H6 | C23 | H8 | 109.5° | 109.5° |
H7 | C23 | H8 | 109.5° | 109.5° |
H9 | C | H10 | 109.5° | 109.4° |
H9 | C | H11 | 109.5° | 109.4° |
H10 | C | H11 | 109.5° | 109.4° |
H14 | C20 | H15 | 109.5° | 109.5° |
H14 | C20 | H16 | 109.5° | 109.4° |
H15 | C20 | H16 | 109.5° | 109.5° |
H17 | C18 | H18 | 109.5° | 109.4° |
H17 | C18 | H19 | 109.4° | 109.5° |
H18 | C18 | H19 | 109.5° | 109.5° |
H22 | C17 | H23 | 109.5° | 115.6° |
H24 | C16 | H25 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | O1 | C2 | 179.2° | 180.0° |
C | C1 | O1 | N6 | 179.2° | 180.0° |
C | C1 | C2 | C22 | 179.4° | 180.0° |
C | C1 | C2 | C3 | 0.1° | 0.3° |
C1 | C | H9 | H10 | 120.0° | 120.1° |
C1 | C | H9 | H11 | 120.0° | 120.0° |
C1 | C | H10 | H11 | 120.0° | 120.1° |
C1 | O1 | N6 | C22 | 0.4° | 0.0° |
O1 | C1 | C2 | C22 | 0.3° | 0.0° |
O1 | C1 | C2 | C3 | 179.0° | 179.8° |
O1 | C1 | C | H9 | 0.0° | 90.1° |
O1 | C1 | C | H10 | 120.0° | 29.9° |
O1 | C1 | C | H11 | 120.0° | 150.0° |
N6 | O1 | C1 | C2 | 0.0° | 0.0° |
O1 | N6 | C22 | C2 | 0.7° | 0.0° |
O1 | N6 | C22 | C23 | 177.8° | 179.8° |
C1 | C2 | C22 | N6 | 0.6° | 0.0° |
C1 | C2 | C22 | C3 | 179.3° | 179.7° |
C1 | C2 | C22 | C23 | 177.6° | 179.8° |
C1 | C2 | C3 | C21 | 57.9° | 89.7° |
C1 | C2 | C3 | C4 | 124.1° | 90.6° |
C2 | C1 | C | H9 | 179.0° | 90.0° |
C2 | C1 | C | H10 | 59.0° | 150.0° |
C2 | C1 | C | H11 | 61.0° | 30.0° |
N6 | C22 | C2 | C23 | 178.3° | 179.8° |
N6 | C22 | C2 | C3 | 178.7° | 179.8° |
N6 | C22 | C23 | H6 | 0.0° | 90.3° |
N6 | C22 | C23 | H7 | 120.0° | 29.7° |
N6 | C22 | C23 | H8 | 120.0° | 149.7° |
C22 | C2 | C3 | C21 | 123.0° | 90.0° |
C22 | C2 | C3 | C4 | 55.0° | 89.8° |
C2 | C22 | C23 | H6 | 178.1° | 90.0° |
C2 | C22 | C23 | H7 | 58.1° | 150.0° |
C2 | C22 | C23 | H8 | 61.9° | 30.1° |
C3 | C2 | C22 | C23 | 3.1° | 0.0° |
C2 | C3 | C21 | C4 | 178.1° | 179.8° |
C2 | C3 | C21 | C8 | 177.9° | 179.7° |
C2 | C3 | C4 | O | 2.9° | 0.0° |
C2 | C3 | C4 | C6 | 176.6° | 180.0° |
C2 | C3 | C21 | H12 | 2.1° | 0.1° |
C22 | C23 | H6 | H7 | 120.0° | 120.0° |
C22 | C23 | H6 | H8 | 120.0° | 120.0° |
C22 | C23 | H7 | H8 | 120.0° | 119.9° |
C17 | C16 | C15 | H24 | 109.6° | 107.5° |
C17 | C16 | C15 | H25 | 109.7° | 107.5° |
C16 | C17 | C15 | H22 | 109.6° | 107.5° |
C16 | C17 | C15 | H23 | 109.6° | 107.5° |
C17 | C16 | C15 | C14 | 110.4° | 107.5° |
C17 | C16 | C15 | H21 | 105.1° | 107.5° |
C16 | C17 | H22 | H23 | 144.4° | 145.8° |
C17 | C16 | H24 | H25 | 144.4° | 145.6° |
C16 | C15 | C14 | H21 | 144.4° | 145.6° |
C16 | C15 | C14 | C13 | 143.1° | 16.2° |
C16 | C15 | C14 | N2 | 36.8° | 163.7° |
C15 | C16 | H24 | H25 | 144.3° | 145.8° |
C3 | C21 | C8 | H12 | 180.0° | 179.7° |
C21 | C3 | C4 | O | 179.0° | 179.8° |
C21 | C3 | C4 | C6 | 1.5° | 0.2° |
C3 | C21 | C8 | N | 177.6° | 179.8° |
C3 | C21 | C8 | C7 | 1.5° | 0.6° |
C4 | C3 | C21 | C8 | 0.2° | 0.5° |
C3 | C4 | O | C6 | 179.4° | 180.0° |
C3 | C4 | O | C5 | 171.7° | 180.0° |
C3 | C4 | C6 | C7 | 1.2° | 0.0° |
C3 | C4 | C6 | H5 | 178.8° | 180.0° |
C4 | C3 | C21 | H12 | 179.8° | 179.8° |
C17 | C15 | C14 | H21 | 146.2° | 145.7° |
C17 | C15 | C14 | C13 | 147.4° | 84.9° |
C17 | C15 | C14 | N2 | 32.7° | 95.1° |
C15 | C17 | H22 | H23 | 144.4° | 145.6° |
C21 | C8 | N | C7 | 176.5° | 179.6° |
C21 | C8 | C7 | C6 | 1.8° | 0.3° |
C21 | C8 | N | C9 | 174.5° | 179.7° |
C21 | C8 | C7 | C10 | 175.2° | 179.7° |
C21 | C8 | N | H13 | 5.6° | 0.3° |
C15 | C14 | C13 | N2 | 179.9° | 180.0° |
C15 | C14 | C13 | C12 | 179.1° | 180.0° |
C15 | C14 | N2 | N3 | 179.9° | 180.0° |
C15 | C14 | C13 | H20 | 0.9° | 0.0° |
C14 | C15 | C17 | H22 | 141.8° | 0.0° |
C14 | C15 | C17 | H23 | 1.1° | 145.0° |
C14 | C15 | C16 | H24 | 0.8° | 145.0° |
C14 | C15 | C16 | H25 | 139.9° | 0.0° |
O | C4 | C6 | C7 | 179.4° | 180.0° |
C4 | O | C5 | H1 | 180.0° | 60.0° |
C4 | O | C5 | H2 | 60.0° | 60.0° |
C4 | O | C5 | H3 | 60.0° | 180.0° |
O | C4 | C6 | H5 | 0.6° | 0.0° |
C5 | O | C4 | C6 | 7.7° | 0.0° |
O | C5 | H1 | H2 | 120.0° | 120.0° |
O | C5 | H1 | H3 | 120.0° | 120.1° |
O | C5 | H2 | H3 | 120.0° | 120.0° |
C4 | C6 | C7 | C8 | 0.4° | 0.0° |
C4 | C6 | C7 | H5 | 180.0° | 180.0° |
C4 | C6 | C7 | C10 | 175.5° | 180.0° |
N | C8 | C7 | C6 | 178.7° | 180.0° |
C8 | N | C9 | H13 | 180.0° | 180.0° |
N | C8 | C7 | C10 | 1.6° | 0.1° |
C8 | N | C9 | C10 | 1.7° | 0.0° |
C8 | N | C9 | N5 | 173.4° | 180.0° |
N | C8 | C21 | H12 | 2.3° | 0.2° |
C8 | C7 | C6 | C10 | 176.0° | 179.9° |
C7 | C8 | N | C9 | 2.1° | 0.1° |
C8 | C7 | C10 | C9 | 0.6° | 0.0° |
C8 | C7 | C10 | C11 | 172.6° | 180.0° |
C8 | C7 | C6 | H5 | 179.6° | 180.0° |
C7 | C8 | C21 | H12 | 178.5° | 179.8° |
C7 | C8 | N | H13 | 177.9° | 180.0° |
C14 | C13 | C12 | H20 | 180.0° | 180.0° |
C13 | C14 | N2 | N3 | 0.0° | 0.0° |
C14 | C13 | C12 | N3 | 1.5° | 0.0° |
C14 | C13 | C12 | N1 | 173.4° | 180.0° |
C13 | C14 | C15 | H21 | 1.3° | 129.4° |
N2 | C14 | C13 | C12 | 1.0° | 0.0° |
C14 | N2 | N3 | C12 | 1.0° | 0.0° |
C14 | N2 | N3 | C18 | 175.8° | 180.0° |
N2 | C14 | C13 | H20 | 179.0° | 180.0° |
N2 | C14 | C15 | H21 | 178.9° | 50.7° |
C6 | C7 | C10 | C9 | 176.9° | 180.0° |
C6 | C7 | C10 | C11 | 3.7° | 0.1° |
N | C9 | C10 | C7 | 0.7° | 0.0° |
N | C9 | C10 | N5 | 175.3° | 180.0° |
N | C9 | C10 | C11 | 175.6° | 180.0° |
N | C9 | N5 | C19 | 173.5° | 180.0° |
C7 | C10 | C9 | C11 | 175.0° | 180.0° |
C7 | C10 | C9 | N5 | 174.6° | 180.0° |
C7 | C10 | C11 | N1 | 17.3° | 0.0° |
C7 | C10 | C11 | N4 | 171.5° | 180.0° |
C10 | C7 | C6 | H5 | 4.5° | 0.0° |
C13 | C12 | N3 | N2 | 1.6° | 0.0° |
C13 | C12 | N3 | N1 | 173.5° | 180.0° |
C13 | C12 | N3 | C18 | 174.7° | 180.0° |
C13 | C12 | N1 | C11 | 33.5° | 0.1° |
C13 | C12 | N1 | H4 | 146.4° | 180.0° |
N2 | N3 | C12 | C18 | 176.3° | 180.0° |
N2 | N3 | C12 | N1 | 175.1° | 180.0° |
N2 | N3 | C18 | H17 | 0.0° | 90.1° |
N2 | N3 | C18 | H18 | 120.0° | 150.0° |
N2 | N3 | C18 | H19 | 120.0° | 30.0° |
C10 | C9 | N5 | C19 | 0.9° | 0.0° |
C9 | C10 | C11 | N1 | 169.9° | 180.0° |
C9 | C10 | C11 | N4 | 1.2° | 0.1° |
C10 | C9 | N | H13 | 178.3° | 180.0° |
N5 | C9 | C10 | C11 | 0.3° | 0.0° |
C9 | N5 | C19 | N4 | 1.4° | 0.0° |
C9 | N5 | C19 | C20 | 177.3° | 180.0° |
N5 | C9 | N | H13 | 6.6° | 0.0° |
C10 | C11 | N1 | C12 | 31.7° | 180.0° |
C10 | C11 | N1 | N4 | 171.4° | 179.9° |
C10 | C11 | N4 | C19 | 0.8° | 0.1° |
C10 | C11 | N1 | H4 | 148.4° | 0.1° |
N3 | C12 | N1 | C11 | 137.5° | 180.0° |
N3 | C12 | N1 | H4 | 42.5° | 0.1° |
C12 | N3 | C18 | H17 | 176.1° | 90.0° |
C12 | N3 | C18 | H18 | 56.1° | 29.9° |
C12 | N3 | C18 | H19 | 64.0° | 150.0° |
N3 | C12 | C13 | H20 | 178.4° | 180.0° |
N1 | C12 | N3 | C18 | 1.2° | 0.1° |
C12 | N1 | C11 | H4 | 180.0° | 179.9° |
C12 | N1 | C11 | N4 | 139.7° | 0.0° |
N1 | C12 | C13 | H20 | 6.5° | 0.1° |
N5 | C19 | N4 | C11 | 0.6° | 0.1° |
N5 | C19 | N4 | C20 | 178.8° | 180.0° |
N5 | C19 | C20 | H14 | 0.0° | 90.0° |
N5 | C19 | C20 | H15 | 120.0° | 150.0° |
N5 | C19 | C20 | H16 | 120.0° | 30.0° |
N3 | C18 | H17 | H18 | 120.0° | 119.9° |
N3 | C18 | H17 | H19 | 120.0° | 120.0° |
N3 | C18 | H18 | H19 | 120.0° | 120.1° |
N1 | C11 | N4 | C19 | 170.8° | 180.0° |
C11 | N4 | C19 | C20 | 178.2° | 180.0° |
N4 | C11 | N1 | H4 | 40.2° | 180.0° |
N4 | C19 | C20 | H14 | 178.9° | 90.0° |
N4 | C19 | C20 | H15 | 61.1° | 30.0° |
N4 | C19 | C20 | H16 | 58.9° | 150.1° |
C19 | C20 | H14 | H15 | 120.0° | 120.0° |
C19 | C20 | H14 | H16 | 120.0° | 119.9° |
C19 | C20 | H15 | H16 | 120.0° | 120.0° |
H1 | C5 | H2 | H3 | 120.0° | 120.0° |
H6 | C23 | H7 | H8 | 120.0° | 120.0° |
H9 | C | H10 | H11 | 120.0° | 119.9° |
H14 | C20 | H15 | H16 | 120.0° | 120.0° |
H17 | C18 | H18 | H19 | 120.0° | 120.0° |
H21 | C15 | C17 | H22 | 4.4° | 145.0° |
H21 | C15 | C17 | H23 | 145.2° | 0.1° |
H21 | C15 | C16 | H24 | 145.2° | 0.1° |
H21 | C15 | C16 | H25 | 4.5° | 145.0° |
H22 | C17 | C16 | H24 | 140.7° | 145.0° |
H22 | C17 | C16 | H25 | 0.0° | 0.1° |
H23 | C17 | C16 | H24 | 0.0° | 0.1° |
H23 | C17 | C16 | H25 | 140.7° | 145.0° |