3YE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O24 | C23 | doub | 1.21Å | 1.27Å | |
O25 | C23 | sing | 1.34Å | 1.28Å | |
C23 | C22 | sing | 1.51Å | 1.51Å | |
O18 | C17 | doub | 1.21Å | 1.23Å | |
C22 | C21 | sing | 1.53Å | 1.52Å | |
C12 | C17 | sing | 1.51Å | 1.54Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C17 | N19 | sing | 1.35Å | 1.46Å | |
C21 | C20 | sing | 1.53Å | 1.52Å | |
O28 | C26 | doub | 1.21Å | 1.26Å | |
N19 | C20 | sing | 1.46Å | 1.45Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C20 | C26 | sing | 1.51Å | 1.51Å | |
C26 | O27 | sing | 1.34Å | 1.27Å | |
C14 | C15 | sing | 1.53Å | 1.56Å | |
C15 | C16 | sing | 1.53Å | 1.54Å | |
C16 | C30 | sing | 1.53Å | 1.51Å | |
C30 | C29 | sing | 1.53Å | 1.50Å | |
C29 | C6 | sing | 1.51Å | 1.53Å | |
C6 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
C6 | C7 | doub | 1.34Å | 1.30Å | Aromatic |
N5 | C9 | sing | 1.36Å | 1.42Å | Aromatic |
C7 | C8 | sing | 1.46Å | 1.38Å | Aromatic |
C9 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
C9 | N1 | sing | 1.34Å | 1.34Å | |
C8 | C4 | sing | 1.41Å | 1.41Å | |
N1 | C2 | doub | 1.31Å | 1.37Å | |
C4 | O10 | doub | 1.22Å | 1.22Å | |
C4 | N3 | sing | 1.35Å | 1.38Å | |
C2 | N3 | sing | 1.36Å | 1.38Å | |
C2 | N11 | sing | 1.37Å | 1.41Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
N5 | H2 | sing | 0.97Å | 1.00Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
N11 | H4 | sing | 0.97Å | 1.00Å | |
N11 | H5 | sing | 0.97Å | 1.00Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
N19 | H12 | sing | 0.97Å | 1.00Å | |
C20 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C22 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
O25 | H18 | sing | 0.97Å | 0.95Å | |
O27 | H19 | sing | 0.97Å | 0.95Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C29 | H21 | sing | 1.09Å | 1.10Å | |
C30 | H22 | sing | 1.09Å | 1.10Å | |
C30 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
C16 | H25 | sing | 1.09Å | 1.10Å | |
C15 | H26 | sing | 1.09Å | 1.10Å | |
C15 | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O24 | C23 | O25 | 119.9° | 120.0° |
O24 | C23 | C22 | 120.0° | 120.0° |
O25 | C23 | C22 | 120.1° | 120.0° |
C23 | O25 | H18 | 109.5° | 116.9° |
C23 | C22 | C21 | 110.0° | 109.5° |
C23 | C22 | H16 | 109.3° | 109.5° |
C23 | C22 | H17 | 109.3° | 109.5° |
O18 | C17 | C12 | 118.9° | 120.0° |
O18 | C17 | N19 | 122.4° | 120.0° |
C22 | C21 | C20 | 109.3° | 109.4° |
C22 | C21 | H14 | 109.5° | 109.4° |
C22 | C21 | H15 | 109.5° | 109.5° |
C21 | C22 | H16 | 109.3° | 109.4° |
C21 | C22 | H17 | 109.3° | 109.5° |
C17 | C12 | C13 | 109.9° | 109.4° |
C12 | C17 | N19 | 118.7° | 120.0° |
C17 | C12 | H6 | 109.3° | 109.4° |
C17 | C12 | H7 | 109.4° | 109.5° |
C12 | C13 | C14 | 107.6° | 109.4° |
C13 | C12 | H6 | 109.4° | 109.5° |
C13 | C12 | H7 | 109.4° | 109.5° |
C12 | C13 | H8 | 109.9° | 109.5° |
C12 | C13 | H9 | 109.9° | 109.5° |
C17 | N19 | C20 | 124.6° | 120.0° |
C17 | N19 | H12 | 117.7° | 120.0° |
C21 | C20 | N19 | 110.8° | 109.5° |
C21 | C20 | C26 | 111.5° | 109.4° |
C21 | C20 | H13 | 107.6° | 109.5° |
C20 | C21 | H14 | 109.5° | 109.5° |
C20 | C21 | H15 | 109.5° | 109.5° |
O28 | C26 | C20 | 120.5° | 120.0° |
O28 | C26 | O27 | 119.8° | 120.0° |
N19 | C20 | C26 | 110.8° | 109.5° |
C20 | N19 | H12 | 117.7° | 120.0° |
N19 | C20 | H13 | 108.4° | 109.5° |
C13 | C14 | C15 | 110.0° | 109.5° |
C14 | C13 | H8 | 109.9° | 109.5° |
C14 | C13 | H9 | 110.0° | 109.5° |
C13 | C14 | H10 | 109.4° | 109.5° |
C13 | C14 | H11 | 109.4° | 109.4° |
C20 | C26 | O27 | 119.7° | 120.0° |
C26 | C20 | H13 | 107.6° | 109.5° |
C26 | O27 | H19 | 109.5° | 117.0° |
C14 | C15 | C16 | 107.3° | 109.5° |
C15 | C14 | H10 | 109.3° | 109.5° |
C15 | C14 | H11 | 109.3° | 109.4° |
C14 | C15 | H26 | 110.0° | 109.5° |
C14 | C15 | H27 | 110.0° | 109.5° |
C15 | C16 | C30 | 109.6° | 109.5° |
C15 | C16 | H24 | 109.4° | 109.5° |
C15 | C16 | H25 | 109.5° | 109.4° |
C16 | C15 | H26 | 110.0° | 109.4° |
C16 | C15 | H27 | 110.0° | 109.5° |
C16 | C30 | C29 | 108.8° | 109.5° |
C16 | C30 | H22 | 109.6° | 109.4° |
C16 | C30 | H23 | 109.6° | 109.5° |
C30 | C16 | H24 | 109.4° | 109.5° |
C30 | C16 | H25 | 109.4° | 109.5° |
C30 | C29 | C6 | 109.9° | 109.5° |
C30 | C29 | H20 | 109.4° | 109.5° |
C30 | C29 | H21 | 109.4° | 109.4° |
C29 | C30 | H22 | 109.6° | 109.5° |
C29 | C30 | H23 | 109.7° | 109.4° |
C29 | C6 | N5 | 124.4° | 125.2° |
C29 | C6 | C7 | 125.2° | 125.2° |
C6 | C29 | H20 | 109.4° | 109.5° |
C6 | C29 | H21 | 109.4° | 109.5° |
N5 | C6 | C7 | 110.4° | 109.6° |
C6 | N5 | C9 | 108.1° | 110.1° |
C6 | N5 | H2 | 125.9° | 125.0° |
C6 | C7 | C8 | 111.1° | 106.7° |
C6 | C7 | H3 | 124.4° | 126.6° |
N5 | C9 | C8 | 105.2° | 107.3° |
N5 | C9 | N1 | 132.7° | 133.6° |
C9 | N5 | H2 | 125.9° | 125.0° |
C7 | C8 | C9 | 105.1° | 106.3° |
C7 | C8 | C4 | 138.2° | 134.6° |
C8 | C7 | H3 | 124.5° | 126.7° |
C8 | C9 | N1 | 122.1° | 119.1° |
C9 | C8 | C4 | 116.7° | 119.1° |
C9 | N1 | C2 | 120.2° | 121.2° |
C8 | C4 | O10 | 123.2° | 120.9° |
C8 | C4 | N3 | 120.3° | 118.2° |
N1 | C2 | N3 | 120.5° | 122.1° |
N1 | C2 | N11 | 119.7° | 118.9° |
O10 | C4 | N3 | 116.5° | 120.9° |
C4 | N3 | C2 | 120.3° | 120.2° |
C4 | N3 | H1 | 119.9° | 119.9° |
N3 | C2 | N11 | 119.8° | 118.9° |
C2 | N3 | H1 | 119.9° | 119.9° |
C2 | N11 | H4 | 120.0° | 120.0° |
C2 | N11 | H5 | 120.0° | 120.0° |
H4 | N11 | H5 | 120.0° | 120.0° |
H6 | C12 | H7 | 109.4° | 109.5° |
H8 | C13 | H9 | 109.5° | 109.4° |
H10 | C14 | H11 | 109.4° | 109.5° |
H14 | C21 | H15 | 109.5° | 109.5° |
H16 | C22 | H17 | 109.5° | 109.5° |
H20 | C29 | H21 | 109.5° | 109.4° |
H22 | C30 | H23 | 109.5° | 109.4° |
H24 | C16 | H25 | 109.5° | 109.4° |
H26 | C15 | H27 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O24 | C23 | O25 | C22 | 179.9° | 180.0° |
O24 | C23 | C22 | C21 | 7.4° | 0.0° |
O24 | C23 | C22 | H16 | 127.4° | 120.0° |
O24 | C23 | C22 | H17 | 112.7° | 120.0° |
O24 | C23 | O25 | H18 | 0.0° | 0.0° |
O25 | C23 | C22 | C21 | 172.8° | 180.0° |
O25 | C23 | C22 | H16 | 52.7° | 60.0° |
O25 | C23 | C22 | H17 | 67.2° | 60.0° |
C23 | C22 | C21 | H16 | 120.1° | 120.0° |
C23 | C22 | C21 | H17 | 120.1° | 120.0° |
C23 | C22 | C21 | C20 | 132.9° | 180.0° |
C23 | C22 | C21 | H14 | 107.1° | 60.0° |
C23 | C22 | C21 | H15 | 12.9° | 60.0° |
C23 | C22 | H16 | H17 | 119.8° | 120.0° |
C22 | C23 | O25 | H18 | 179.9° | 180.0° |
O18 | C17 | C12 | N19 | 180.0° | 180.0° |
O18 | C17 | C12 | C13 | 154.0° | 0.0° |
O18 | C17 | N19 | C20 | 0.0° | 0.0° |
O18 | C17 | C12 | H6 | 34.0° | 120.0° |
O18 | C17 | C12 | H7 | 85.9° | 120.0° |
O18 | C17 | N19 | H12 | 180.0° | 180.0° |
C22 | C21 | C20 | H14 | 119.9° | 120.0° |
C22 | C21 | C20 | H15 | 120.0° | 120.0° |
C22 | C21 | C20 | N19 | 49.7° | 65.0° |
C22 | C21 | C20 | C26 | 173.7° | 175.0° |
C22 | C21 | C20 | H13 | 68.5° | 55.0° |
C22 | C21 | H14 | H15 | 120.1° | 120.0° |
C21 | C22 | H16 | H17 | 119.8° | 120.0° |
C17 | C12 | C13 | H6 | 120.1° | 119.9° |
C17 | C12 | C13 | H7 | 120.1° | 120.0° |
C12 | C17 | N19 | C20 | 180.0° | 180.0° |
C17 | C12 | C13 | C14 | 75.2° | 180.0° |
C17 | C12 | H6 | H7 | 119.8° | 120.0° |
C17 | C12 | C13 | H8 | 165.1° | 60.0° |
C17 | C12 | C13 | H9 | 44.5° | 60.0° |
C12 | C17 | N19 | H12 | 0.0° | 0.0° |
C13 | C12 | C17 | N19 | 25.9° | 180.0° |
C12 | C13 | C14 | H8 | 119.7° | 120.0° |
C12 | C13 | C14 | H9 | 119.7° | 120.0° |
C12 | C13 | C14 | C15 | 141.2° | 180.0° |
C13 | C12 | H6 | H7 | 119.8° | 120.1° |
C12 | C13 | H8 | H9 | 120.9° | 120.0° |
C12 | C13 | C14 | H10 | 98.7° | 60.0° |
C12 | C13 | C14 | H11 | 21.1° | 60.0° |
C17 | N19 | C20 | C21 | 57.7° | 155.0° |
C17 | N19 | C20 | H12 | 180.0° | 180.0° |
C17 | N19 | C20 | C26 | 66.6° | 85.0° |
N19 | C17 | C12 | H6 | 146.0° | 60.0° |
N19 | C17 | C12 | H7 | 94.2° | 60.0° |
C17 | N19 | C20 | H13 | 175.5° | 35.0° |
C21 | C20 | C26 | O28 | 58.2° | 120.1° |
C21 | C20 | N19 | C26 | 124.3° | 119.9° |
C21 | C20 | N19 | H13 | 117.8° | 120.0° |
C21 | C20 | C26 | H13 | 117.8° | 120.0° |
C21 | C20 | C26 | O27 | 122.0° | 60.0° |
C21 | C20 | N19 | H12 | 122.3° | 25.0° |
C20 | C21 | H14 | H15 | 120.1° | 120.0° |
C20 | C21 | C22 | H16 | 12.8° | 60.0° |
C20 | C21 | C22 | H17 | 107.1° | 60.0° |
O28 | C26 | C20 | N19 | 65.7° | 0.1° |
O28 | C26 | C20 | O27 | 179.8° | 179.9° |
O28 | C26 | C20 | H13 | 175.9° | 120.0° |
O28 | C26 | O27 | H19 | 0.0° | 0.1° |
N19 | C20 | C26 | H13 | 118.3° | 120.0° |
N19 | C20 | C26 | O27 | 114.1° | 180.0° |
N19 | C20 | C21 | H14 | 169.7° | 55.0° |
N19 | C20 | C21 | H15 | 70.3° | 175.0° |
C13 | C14 | C15 | H10 | 120.1° | 120.0° |
C13 | C14 | C15 | H11 | 120.1° | 119.9° |
C13 | C14 | C15 | C16 | 153.0° | 180.0° |
C14 | C13 | C12 | H6 | 44.8° | 60.1° |
C14 | C13 | C12 | H7 | 164.7° | 60.0° |
C14 | C13 | H8 | H9 | 120.9° | 120.0° |
C13 | C14 | H10 | H11 | 119.8° | 120.0° |
C13 | C14 | C15 | H26 | 87.4° | 60.0° |
C13 | C14 | C15 | H27 | 33.3° | 60.0° |
C26 | C20 | N19 | H12 | 113.4° | 94.9° |
C26 | C20 | C21 | H14 | 66.4° | 65.0° |
C26 | C20 | C21 | H15 | 53.7° | 55.0° |
C20 | C26 | O27 | H19 | 179.8° | 180.0° |
O27 | C26 | C20 | H13 | 4.3° | 59.9° |
C14 | C15 | C16 | H26 | 119.6° | 120.1° |
C14 | C15 | C16 | H27 | 119.7° | 120.0° |
C14 | C15 | C16 | C30 | 157.7° | 180.0° |
C15 | C14 | C13 | H8 | 21.5° | 59.9° |
C15 | C14 | C13 | H9 | 99.1° | 60.0° |
C15 | C14 | H10 | H11 | 119.7° | 120.0° |
C14 | C15 | C16 | H24 | 82.3° | 60.0° |
C14 | C15 | C16 | H25 | 37.6° | 59.9° |
C14 | C15 | H26 | H27 | 121.0° | 120.0° |
C15 | C16 | C30 | H24 | 120.0° | 120.0° |
C15 | C16 | C30 | H25 | 120.0° | 120.0° |
C15 | C16 | C30 | C29 | 170.4° | 180.0° |
C16 | C15 | C14 | H10 | 32.9° | 60.0° |
C16 | C15 | C14 | H11 | 86.9° | 60.1° |
C15 | C16 | C30 | H22 | 69.7° | 60.0° |
C15 | C16 | C30 | H23 | 50.5° | 60.0° |
C15 | C16 | H24 | H25 | 120.0° | 120.0° |
C16 | C15 | H26 | H27 | 121.0° | 120.0° |
C16 | C30 | C29 | H22 | 119.9° | 120.0° |
C16 | C30 | C29 | H23 | 119.9° | 120.0° |
C16 | C30 | C29 | C6 | 65.2° | 180.0° |
C16 | C30 | C29 | H20 | 54.8° | 60.0° |
C16 | C30 | C29 | H21 | 174.7° | 60.0° |
C16 | C30 | H22 | H23 | 120.3° | 120.0° |
C30 | C16 | H24 | H25 | 119.9° | 120.0° |
C30 | C16 | C15 | H26 | 38.0° | 60.0° |
C30 | C16 | C15 | H27 | 82.7° | 60.0° |
C30 | C29 | C6 | H20 | 120.1° | 120.0° |
C30 | C29 | C6 | H21 | 120.1° | 120.0° |
C30 | C29 | C6 | N5 | 105.7° | 95.0° |
C30 | C29 | C6 | C7 | 76.1° | 85.0° |
C30 | C29 | H20 | H21 | 119.8° | 120.0° |
C29 | C30 | H22 | H23 | 120.3° | 120.0° |
C29 | C30 | C16 | H24 | 50.4° | 60.0° |
C29 | C30 | C16 | H25 | 69.6° | 60.0° |
C29 | C6 | N5 | C7 | 178.4° | 180.0° |
C29 | C6 | N5 | C9 | 179.7° | 180.0° |
C29 | C6 | C7 | C8 | 179.4° | 180.0° |
C29 | C6 | N5 | H2 | 0.3° | 0.1° |
C29 | C6 | C7 | H3 | 0.6° | 0.0° |
C6 | C29 | H20 | H21 | 119.8° | 120.0° |
C6 | C29 | C30 | H22 | 174.9° | 60.0° |
C6 | C29 | C30 | H23 | 54.7° | 60.0° |
C6 | N5 | C9 | H2 | 180.0° | 179.9° |
N5 | C6 | C7 | C8 | 1.0° | 0.0° |
C6 | N5 | C9 | C8 | 1.1° | 0.0° |
C6 | N5 | C9 | N1 | 179.7° | 180.0° |
N5 | C6 | C7 | H3 | 179.0° | 180.0° |
N5 | C6 | C29 | H20 | 14.4° | 145.0° |
N5 | C6 | C29 | H21 | 134.3° | 25.0° |
C7 | C6 | N5 | C9 | 1.3° | 0.0° |
C6 | C7 | C8 | H3 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 0.3° | 0.0° |
C6 | C7 | C8 | C4 | 179.1° | 180.0° |
C7 | C6 | N5 | H2 | 178.7° | 179.9° |
C7 | C6 | C29 | H20 | 163.8° | 35.0° |
C7 | C6 | C29 | H21 | 43.9° | 155.0° |
N5 | C9 | C8 | C7 | 0.5° | 0.0° |
N5 | C9 | C8 | N1 | 179.3° | 180.0° |
N5 | C9 | C8 | C4 | 180.0° | 180.0° |
N5 | C9 | N1 | C2 | 179.9° | 180.0° |
C7 | C8 | C9 | C4 | 179.5° | 180.0° |
C7 | C8 | C9 | N1 | 179.8° | 180.0° |
C7 | C8 | C4 | O10 | 0.7° | 0.1° |
C7 | C8 | C4 | N3 | 179.9° | 180.0° |
C8 | C9 | N1 | C2 | 1.0° | 0.0° |
C9 | C8 | C4 | O10 | 180.0° | 179.9° |
C9 | C8 | C4 | N3 | 0.6° | 0.0° |
C8 | C9 | N5 | H2 | 179.0° | 179.9° |
C9 | C8 | C7 | H3 | 179.7° | 180.0° |
N1 | C9 | C8 | C4 | 0.7° | 0.0° |
C9 | N1 | C2 | N3 | 1.2° | 0.0° |
C9 | N1 | C2 | N11 | 180.0° | 180.0° |
N1 | C9 | N5 | H2 | 0.3° | 0.2° |
C8 | C4 | O10 | N3 | 179.4° | 179.9° |
C8 | C4 | N3 | C2 | 0.9° | 0.1° |
C8 | C4 | N3 | H1 | 179.1° | 180.0° |
C4 | C8 | C7 | H3 | 0.9° | 0.0° |
N1 | C2 | N3 | C4 | 1.2° | 0.1° |
N1 | C2 | N3 | N11 | 178.8° | 180.0° |
N1 | C2 | N3 | H1 | 178.8° | 180.0° |
N1 | C2 | N11 | H4 | 0.0° | 0.0° |
N1 | C2 | N11 | H5 | 180.0° | 180.0° |
O10 | C4 | N3 | C2 | 179.7° | 180.0° |
O10 | C4 | N3 | H1 | 0.3° | 0.1° |
C4 | N3 | C2 | H1 | 180.0° | 180.0° |
C4 | N3 | C2 | N11 | 180.0° | 179.9° |
N3 | C2 | N11 | H4 | 178.8° | 180.0° |
N3 | C2 | N11 | H5 | 1.1° | 0.0° |
N11 | C2 | N3 | H1 | 0.0° | 0.0° |
C2 | N11 | H4 | H5 | 180.0° | 180.0° |
H6 | C12 | C13 | H8 | 74.9° | 60.0° |
H6 | C12 | C13 | H9 | 164.6° | 179.9° |
H7 | C12 | C13 | H8 | 45.0° | 180.0° |
H7 | C12 | C13 | H9 | 75.6° | 60.0° |
H8 | C13 | C14 | H10 | 141.6° | 180.0° |
H8 | C13 | C14 | H11 | 98.6° | 60.0° |
H9 | C13 | C14 | H10 | 21.0° | 60.0° |
H9 | C13 | C14 | H11 | 140.8° | 179.9° |
H10 | C14 | C15 | H26 | 152.5° | 180.0° |
H10 | C14 | C15 | H27 | 86.8° | 60.0° |
H11 | C14 | C15 | H26 | 32.7° | 60.0° |
H11 | C14 | C15 | H27 | 153.4° | 179.9° |
H12 | N19 | C20 | H13 | 4.5° | 145.0° |
H13 | C20 | C21 | H14 | 51.4° | 175.0° |
H13 | C20 | C21 | H15 | 171.5° | 65.0° |
H14 | C21 | C22 | H16 | 132.8° | 180.0° |
H14 | C21 | C22 | H17 | 12.9° | 60.0° |
H15 | C21 | C22 | H16 | 107.2° | 60.0° |
H15 | C21 | C22 | H17 | 132.9° | 180.0° |
H20 | C29 | C30 | H22 | 65.1° | 180.0° |
H20 | C29 | C30 | H23 | 174.7° | 60.1° |
H21 | C29 | C30 | H22 | 54.8° | 60.0° |
H21 | C29 | C30 | H23 | 65.4° | NaN° |
H22 | C30 | C16 | H24 | 170.3° | 180.0° |
H22 | C30 | C16 | H25 | 50.3° | 60.0° |
H23 | C30 | C16 | H24 | 69.5° | 60.0° |
H23 | C30 | C16 | H25 | 170.5° | 180.0° |
H24 | C16 | C15 | H26 | 158.0° | 60.1° |
H24 | C16 | C15 | H27 | 37.3° | 180.0° |
H25 | C16 | C15 | H26 | 82.0° | 180.0° |
H25 | C16 | C15 | H27 | 157.3° | 60.1° |