A1AGQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C24 | doub | 1.32Å | 1.32Å | |
C25 | C26 | sing | 1.56Å | 1.50Å | |
C24 | C23 | sing | 1.53Å | 1.50Å | |
C27 | C26 | sing | 1.58Å | 1.53Å | |
C27 | C23 | sing | 1.57Å | 1.53Å | |
C26 | C21 | sing | 1.56Å | 1.56Å | |
C23 | C22 | sing | 1.56Å | 1.54Å | |
C22 | C21 | sing | 1.55Å | 1.55Å | |
C21 | C20 | sing | 1.53Å | 1.53Å | |
O1 | C1 | doub | 1.21Å | 1.23Å | |
C20 | N4 | sing | 1.46Å | 1.46Å | |
C1 | N4 | sing | 1.34Å | 1.36Å | |
C1 | C2 | sing | 1.51Å | 1.50Å | |
N4 | C4 | sing | 1.47Å | 1.48Å | |
C3 | C4 | sing | 1.54Å | 1.53Å | |
C3 | C2 | sing | 1.55Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C5 | O2 | sing | 1.45Å | 1.45Å | |
O2 | C6 | sing | 1.35Å | 1.35Å | |
C6 | N1 | sing | 1.35Å | 1.34Å | |
C6 | O6 | doub | 1.21Å | 1.22Å | |
N1 | C7 | sing | 1.46Å | 1.45Å | |
O5 | C12 | doub | 1.21Å | 1.23Å | |
C17 | C18 | sing | 1.54Å | 1.52Å | |
C17 | N3 | sing | 1.47Å | 1.46Å | |
C10 | C9 | sing | 1.53Å | 1.52Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C9 | C11 | sing | 1.53Å | 1.52Å | |
C8 | C7 | sing | 1.53Å | 1.53Å | |
C7 | C12 | sing | 1.51Å | 1.53Å | |
C18 | C15 | sing | 1.55Å | 1.53Å | |
C12 | N2 | sing | 1.35Å | 1.34Å | |
N3 | C16 | sing | 1.34Å | 1.33Å | |
C15 | C16 | sing | 1.51Å | 1.52Å | |
C15 | C14 | sing | 1.53Å | 1.53Å | |
N2 | C13 | sing | 1.47Å | 1.46Å | |
C16 | O3 | doub | 1.21Å | 1.24Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C13 | C19 | sing | 1.53Å | 1.52Å | |
O4 | C19 | sing | 1.43Å | 1.42Å | |
O4 | H1 | sing | 0.97Å | 0.95Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C4 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
N3 | H17 | sing | 0.97Å | 1.00Å | |
N2 | H18 | sing | 0.97Å | 1.00Å | |
C8 | H19 | sing | 1.09Å | 1.10Å | |
C8 | H20 | sing | 1.09Å | 1.10Å | |
C10 | H21 | sing | 1.09Å | 1.10Å | |
C10 | H22 | sing | 1.09Å | 1.10Å | |
C10 | H23 | sing | 1.09Å | 1.10Å | |
C11 | H24 | sing | 1.09Å | 1.10Å | |
C11 | H25 | sing | 1.09Å | 1.10Å | |
C11 | H26 | sing | 1.09Å | 1.10Å | |
C19 | S1 | sing | 1.81Å | 1.07Å | |
C19 | H28 | sing | 1.09Å | 1.10Å | |
C20 | H29 | sing | 1.09Å | 1.10Å | |
C20 | H30 | sing | 1.09Å | 1.10Å | |
C21 | H31 | sing | 1.09Å | 1.10Å | |
C22 | H32 | sing | 1.09Å | 1.10Å | |
C22 | H33 | sing | 1.09Å | 1.10Å | |
C23 | H34 | sing | 1.09Å | 1.10Å | |
C24 | H35 | sing | 1.08Å | 1.08Å | |
C25 | H37 | sing | 1.08Å | 1.08Å | |
C26 | H39 | sing | 1.09Å | 1.10Å | |
C27 | H40 | sing | 1.09Å | 1.10Å | |
C27 | H41 | sing | 1.09Å | 1.10Å | |
C5 | H42 | sing | 1.09Å | 1.10Å | |
C5 | H43 | sing | 1.09Å | 1.10Å | |
N1 | H44 | sing | 0.97Å | 1.00Å | |
S1 | O9 | doub | 1.42Å | 34.34Å | |
S1 | O7 | doub | 1.42Å | 34.34Å | |
S1 | O8 | sing | 1.52Å | 34.34Å | |
O8 | H27 | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C25 | C26 | 108.3° | 108.2° |
C25 | C24 | C23 | 107.8° | 108.4° |
C25 | C24 | H35 | 126.1° | 125.8° |
C24 | C25 | H37 | 125.8° | 125.8° |
C25 | C26 | C27 | 98.5° | 99.6° |
C25 | C26 | C21 | 106.3° | 103.4° |
C26 | C25 | H37 | 125.9° | 126.0° |
C25 | C26 | H39 | 117.1° | 116.3° |
C24 | C23 | C27 | 99.8° | 100.7° |
C24 | C23 | C22 | 104.0° | 104.1° |
C24 | C23 | H34 | 116.8° | 116.3° |
C23 | C24 | H35 | 126.1° | 125.8° |
C26 | C27 | C23 | 94.6° | 93.3° |
C27 | C26 | C21 | 100.1° | 100.2° |
C27 | C26 | H39 | 116.4° | 117.9° |
C26 | C27 | H40 | 113.1° | 112.5° |
C26 | C27 | H41 | 113.1° | 112.6° |
C27 | C23 | C22 | 101.1° | 100.4° |
C27 | C23 | H34 | 116.4° | 116.6° |
C23 | C27 | H40 | 113.0° | 111.8° |
C23 | C27 | H41 | 113.0° | 113.2° |
C26 | C21 | C22 | 102.8° | 103.8° |
C26 | C21 | C20 | 112.5° | 110.6° |
C26 | C21 | H31 | 109.4° | 110.6° |
C21 | C26 | H39 | 115.9° | 116.5° |
C23 | C22 | C21 | 103.4° | 103.7° |
C23 | C22 | H32 | 110.9° | 110.6° |
C23 | C22 | H33 | 111.0° | 110.7° |
C22 | C23 | H34 | 116.2° | 116.3° |
C22 | C21 | C20 | 112.3° | 110.6° |
C22 | C21 | H31 | 109.7° | 110.6° |
C21 | C22 | H32 | 111.0° | 110.6° |
C21 | C22 | H33 | 111.0° | 110.6° |
C21 | C20 | N4 | 112.7° | 109.5° |
C21 | C20 | H29 | 108.6° | 109.5° |
C21 | C20 | H30 | 108.7° | 109.5° |
C20 | C21 | H31 | 109.9° | 110.5° |
O1 | C1 | N4 | 125.1° | 124.9° |
O1 | C1 | C2 | 126.9° | 124.9° |
C20 | N4 | C1 | 126.6° | 124.3° |
C20 | N4 | C4 | 120.6° | 124.4° |
N4 | C20 | H29 | 108.6° | 109.5° |
N4 | C20 | H30 | 108.6° | 109.5° |
N4 | C1 | C2 | 108.0° | 110.2° |
C1 | N4 | C4 | 112.8° | 111.2° |
C1 | C2 | C3 | 103.5° | 104.2° |
C1 | C2 | H13 | 110.9° | 110.5° |
C1 | C2 | H14 | 111.0° | 110.6° |
N4 | C4 | C3 | 102.2° | 105.5° |
N4 | C4 | C5 | 109.1° | 110.3° |
N4 | C4 | H10 | 111.3° | 110.2° |
C4 | C3 | C2 | 103.8° | 101.8° |
C3 | C4 | C5 | 112.8° | 110.2° |
C3 | C4 | H10 | 110.5° | 110.2° |
C4 | C3 | H11 | 110.9° | 111.0° |
C4 | C3 | H12 | 110.9° | 111.0° |
C2 | C3 | H11 | 110.9° | 111.0° |
C2 | C3 | H12 | 110.9° | 111.0° |
C3 | C2 | H13 | 111.0° | 110.5° |
C3 | C2 | H14 | 111.0° | 110.5° |
C4 | C5 | O2 | 111.1° | 109.5° |
C5 | C4 | H10 | 110.7° | 110.2° |
C4 | C5 | H42 | 109.1° | 109.5° |
C4 | C5 | H43 | 109.0° | 109.5° |
C5 | O2 | C6 | 114.6° | 117.0° |
O2 | C5 | H42 | 109.1° | 109.4° |
O2 | C5 | H43 | 109.1° | 109.5° |
O2 | C6 | N1 | 111.3° | 120.0° |
O2 | C6 | O6 | 123.9° | 120.0° |
N1 | C6 | O6 | 124.8° | 120.0° |
C6 | N1 | C7 | 120.3° | 120.0° |
C6 | N1 | H44 | 119.9° | 120.0° |
N1 | C7 | C8 | 110.9° | 109.5° |
N1 | C7 | C12 | 109.8° | 109.5° |
N1 | C7 | H15 | 109.2° | 109.5° |
C7 | N1 | H44 | 119.8° | 120.0° |
O5 | C12 | C7 | 120.2° | 120.0° |
O5 | C12 | N2 | 122.9° | 120.1° |
C18 | C17 | N3 | 102.5° | 105.5° |
C17 | C18 | C15 | 102.9° | 101.7° |
C17 | C18 | H6 | 111.1° | 110.9° |
C17 | C18 | H7 | 111.1° | 111.0° |
C18 | C17 | H8 | 111.2° | 110.3° |
C18 | C17 | H9 | 111.2° | 110.3° |
C17 | N3 | C16 | 113.6° | 111.3° |
N3 | C17 | H8 | 111.2° | 110.3° |
N3 | C17 | H9 | 111.2° | 110.0° |
C17 | N3 | H17 | 123.2° | 124.3° |
C10 | C9 | C8 | 110.9° | 109.5° |
C10 | C9 | C11 | 110.4° | 109.5° |
C10 | C9 | H16 | 108.6° | 109.5° |
C9 | C10 | H21 | 109.5° | 109.4° |
C9 | C10 | H22 | 109.4° | 109.5° |
C9 | C10 | H23 | 109.5° | 109.5° |
C8 | C9 | C11 | 109.8° | 109.5° |
C9 | C8 | C7 | 114.8° | 109.5° |
C8 | C9 | H16 | 108.6° | 109.5° |
C9 | C8 | H19 | 108.1° | 109.5° |
C9 | C8 | H20 | 108.1° | 109.4° |
C11 | C9 | H16 | 108.6° | 109.5° |
C9 | C11 | H24 | 109.5° | 109.5° |
C9 | C11 | H25 | 109.5° | 109.5° |
C9 | C11 | H26 | 109.5° | 109.5° |
C8 | C7 | C12 | 110.3° | 109.5° |
C8 | C7 | H15 | 108.2° | 109.5° |
C7 | C8 | H19 | 108.1° | 109.5° |
C7 | C8 | H20 | 108.1° | 109.5° |
C7 | C12 | N2 | 116.8° | 119.9° |
C12 | C7 | H15 | 108.2° | 109.4° |
C18 | C15 | C16 | 103.0° | 104.2° |
C18 | C15 | C14 | 114.4° | 110.5° |
C18 | C15 | H2 | 108.4° | 110.6° |
C15 | C18 | H6 | 111.1° | 111.0° |
C15 | C18 | H7 | 111.1° | 111.0° |
C12 | N2 | C13 | 122.7° | 120.0° |
C12 | N2 | H18 | 118.6° | 120.1° |
N3 | C16 | C15 | 107.8° | 110.1° |
N3 | C16 | O3 | 126.2° | 124.9° |
C16 | N3 | H17 | 123.2° | 124.4° |
C16 | C15 | C14 | 113.7° | 110.5° |
C15 | C16 | O3 | 125.9° | 125.0° |
C16 | C15 | H2 | 108.5° | 110.5° |
C15 | C14 | C13 | 112.3° | 109.5° |
C14 | C15 | H2 | 108.5° | 110.4° |
C15 | C14 | H3 | 108.7° | 109.5° |
C15 | C14 | H4 | 108.8° | 109.4° |
N2 | C13 | C14 | 110.0° | 109.5° |
N2 | C13 | C19 | 110.2° | 109.5° |
N2 | C13 | H5 | 108.9° | 109.5° |
C13 | N2 | H18 | 118.7° | 119.9° |
C14 | C13 | C19 | 111.6° | 109.4° |
C13 | C14 | H3 | 108.8° | 109.5° |
C13 | C14 | H4 | 108.7° | 109.5° |
C14 | C13 | H5 | 108.0° | 109.5° |
C13 | C19 | O4 | 112.4° | 109.5° |
C19 | C13 | H5 | 108.1° | 109.5° |
C13 | C19 | S1 | 109.7° | 109.4° |
C13 | C19 | H28 | 105.6° | 109.5° |
C19 | O4 | H1 | 109.5° | 114.0° |
O4 | C19 | S1 | 109.8° | 109.5° |
O4 | C19 | H28 | 106.8° | 109.4° |
H3 | C14 | H4 | 109.5° | 109.5° |
H6 | C18 | H7 | 109.5° | 110.9° |
H8 | C17 | H9 | 109.5° | 110.3° |
H11 | C3 | H12 | 109.5° | 110.9° |
H13 | C2 | H14 | 109.4° | 110.4° |
H19 | C8 | H20 | 109.4° | 109.4° |
H21 | C10 | H22 | 109.5° | 109.5° |
H21 | C10 | H23 | 109.4° | 109.4° |
H22 | C10 | H23 | 109.5° | 109.5° |
H24 | C11 | H25 | 109.5° | 109.5° |
H24 | C11 | H26 | 109.5° | 109.5° |
H25 | C11 | H26 | 109.5° | 109.5° |
S1 | C19 | H28 | 112.6° | 109.5° |
C19 | S1 | O9 | 116.1° | 110.5° |
C19 | S1 | O7 | 116.1° | 110.5° |
C19 | S1 | O8 | 116.1° | 104.4° |
H29 | C20 | H30 | 109.5° | 109.4° |
H32 | C22 | H33 | 109.5° | 110.5° |
H40 | C27 | H41 | 109.5° | 112.1° |
H42 | C5 | H43 | 109.5° | 109.5° |
O9 | S1 | O7 | NaN° | 121.0° |
O9 | S1 | O8 | NaN° | 104.3° |
O7 | S1 | O8 | NaN° | 104.3° |
S1 | O8 | H27 | 90.0° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C25 | C26 | H37 | 180.0° | 179.6° |
C25 | C24 | C23 | H35 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 36.3° | 32.7° |
C25 | C24 | C23 | C27 | 30.3° | 33.6° |
C24 | C25 | C26 | C21 | 66.9° | 70.3° |
C25 | C24 | C23 | C22 | 73.8° | 70.1° |
C25 | C24 | C23 | H34 | 156.7° | 160.6° |
C24 | C25 | C26 | H39 | 161.8° | 160.6° |
C26 | C25 | C24 | C23 | 3.8° | 0.4° |
C25 | C26 | C27 | C21 | 108.3° | 105.7° |
C25 | C26 | C27 | H39 | 126.0° | 126.8° |
C25 | C26 | C27 | C23 | 51.2° | 48.7° |
C25 | C26 | C21 | H39 | 132.0° | 129.0° |
C25 | C26 | C21 | C22 | 65.6° | 66.2° |
C25 | C26 | C21 | C20 | 173.4° | 175.1° |
C25 | C26 | C21 | H31 | 50.9° | 52.4° |
C26 | C25 | C24 | H35 | 176.2° | 179.6° |
C25 | C26 | C27 | H40 | 168.6° | 66.6° |
C25 | C26 | C27 | H41 | 66.3° | 165.5° |
C24 | C23 | C27 | C26 | 49.4° | 49.6° |
C24 | C23 | C27 | C22 | 106.5° | 106.7° |
C24 | C23 | C27 | H34 | 126.7° | 126.8° |
C24 | C23 | C22 | H34 | 129.9° | 129.4° |
C24 | C23 | C22 | C21 | 68.0° | 67.5° |
C24 | C23 | C22 | H32 | 172.9° | 51.0° |
C24 | C23 | C22 | H33 | 51.0° | 173.9° |
C23 | C24 | C25 | H37 | 176.2° | 180.0° |
C24 | C23 | C27 | H40 | 166.9° | 66.2° |
C24 | C23 | C27 | H41 | 68.0° | 165.9° |
C26 | C27 | C23 | H40 | 117.5° | 115.9° |
C26 | C27 | C23 | H41 | 117.5° | 116.3° |
C27 | C26 | C21 | H39 | 126.1° | 128.5° |
C26 | C27 | C23 | C22 | 57.1° | 57.0° |
C27 | C26 | C21 | C22 | 36.4° | 36.3° |
C27 | C26 | C21 | C20 | 84.6° | 82.3° |
C27 | C26 | C21 | H31 | 152.9° | 155.0° |
C26 | C27 | C23 | H34 | 176.1° | 176.4° |
C27 | C26 | C25 | H37 | 143.7° | 146.9° |
C26 | C27 | H40 | H41 | 127.0° | 128.1° |
C23 | C27 | C26 | C21 | 57.2° | 57.0° |
C27 | C23 | C22 | H34 | 127.0° | 126.8° |
C27 | C23 | C22 | C21 | 35.1° | 36.4° |
C27 | C23 | C22 | H32 | 83.9° | 154.9° |
C27 | C23 | C22 | H33 | 154.2° | 82.3° |
C27 | C23 | C24 | H35 | 149.7° | 146.4° |
C23 | C27 | C26 | H39 | 177.2° | 175.5° |
C23 | C27 | H40 | H41 | 127.0° | 128.4° |
C26 | C21 | C22 | C23 | 0.9° | 0.0° |
C26 | C21 | C22 | C20 | 121.1° | 118.6° |
C26 | C21 | C22 | H31 | 116.3° | 118.6° |
C26 | C21 | C20 | H31 | 122.2° | 122.8° |
C26 | C21 | C20 | N4 | 77.2° | 177.1° |
C26 | C21 | C20 | H29 | 43.3° | 57.1° |
C26 | C21 | C20 | H30 | 162.4° | 62.9° |
C26 | C21 | C22 | H32 | 120.0° | 118.5° |
C26 | C21 | C22 | H33 | 118.1° | 118.7° |
C21 | C26 | C25 | H37 | 113.1° | 110.1° |
C21 | C26 | C27 | H40 | 60.3° | 172.3° |
C21 | C26 | C27 | H41 | 174.6° | 59.8° |
C23 | C22 | C21 | H32 | 119.0° | 118.5° |
C23 | C22 | C21 | H33 | 119.0° | 118.7° |
C23 | C22 | C21 | C20 | 120.2° | 118.6° |
C23 | C22 | C21 | H31 | 117.3° | 118.6° |
C23 | C22 | H32 | H33 | 122.8° | 123.0° |
C22 | C23 | C24 | H35 | 106.2° | 109.9° |
C22 | C23 | C27 | H40 | 60.4° | 172.9° |
C22 | C23 | C27 | H41 | 174.5° | 59.3° |
C22 | C21 | C20 | H31 | 122.4° | 122.8° |
C22 | C21 | C20 | N4 | 167.4° | 68.5° |
C22 | C21 | C20 | H29 | 72.1° | 171.5° |
C22 | C21 | C20 | H30 | 47.0° | 51.5° |
C21 | C22 | H32 | H33 | 122.8° | 122.8° |
C21 | C22 | C23 | H34 | 162.1° | 163.1° |
C22 | C21 | C26 | H39 | 162.5° | 164.8° |
C21 | C20 | N4 | H29 | 120.5° | 120.0° |
C21 | C20 | N4 | H30 | 120.5° | 120.0° |
C21 | C20 | N4 | C1 | 131.8° | 90.0° |
C21 | C20 | N4 | C4 | 48.4° | 90.2° |
C21 | C20 | H29 | H30 | 118.5° | 120.0° |
C20 | C21 | C22 | H32 | 1.2° | 122.9° |
C20 | C21 | C22 | H33 | 120.8° | 0.1° |
C20 | C21 | C26 | H39 | 41.5° | 46.2° |
O1 | C1 | N4 | C20 | 2.1° | 0.5° |
O1 | C1 | N4 | C2 | 177.9° | 179.9° |
O1 | C1 | N4 | C4 | 178.0° | 179.6° |
O1 | C1 | C2 | C3 | 160.0° | 163.8° |
O1 | C1 | C2 | H13 | 41.0° | 45.1° |
O1 | C1 | C2 | H14 | 80.9° | 77.5° |
C20 | N4 | C1 | C4 | 179.9° | 179.9° |
C20 | N4 | C1 | C2 | 175.8° | 179.6° |
C20 | N4 | C4 | C3 | 164.7° | 163.0° |
C20 | N4 | C4 | C5 | 75.6° | 43.9° |
C20 | N4 | C4 | H10 | 46.7° | 78.0° |
N4 | C20 | H29 | H30 | 118.5° | 120.0° |
N4 | C20 | C21 | H31 | 45.1° | 54.3° |
C1 | N4 | C4 | C3 | 15.4° | 16.9° |
N4 | C1 | C2 | C3 | 22.1° | 16.3° |
C1 | N4 | C4 | C5 | 104.2° | 135.9° |
C1 | N4 | C4 | H10 | 133.4° | 102.1° |
N4 | C1 | C2 | H13 | 141.2° | 135.0° |
N4 | C1 | C2 | H14 | 96.9° | 102.4° |
C1 | N4 | C20 | H29 | 11.3° | 30.1° |
C1 | N4 | C20 | H30 | 107.8° | 150.0° |
C2 | C1 | N4 | C4 | 4.1° | 0.3° |
C1 | C2 | C3 | C4 | 30.7° | 24.8° |
C1 | C2 | C3 | H13 | 119.0° | 118.7° |
C1 | C2 | C3 | H14 | 119.1° | 118.8° |
C1 | C2 | C3 | H11 | 149.8° | 93.3° |
C1 | C2 | C3 | H12 | 88.4° | 142.9° |
C1 | C2 | H13 | H14 | 122.8° | 122.7° |
N4 | C4 | C3 | C5 | 117.0° | 119.1° |
N4 | C4 | C3 | H10 | 118.5° | 119.0° |
N4 | C4 | C3 | C2 | 28.1° | 25.4° |
N4 | C4 | C5 | H10 | 122.8° | 122.0° |
N4 | C4 | C5 | O2 | 156.5° | 63.7° |
N4 | C4 | C3 | H11 | 147.1° | 92.8° |
N4 | C4 | C3 | H12 | 91.1° | 143.5° |
C4 | N4 | C20 | H29 | 168.9° | 149.8° |
C4 | N4 | C20 | H30 | 72.1° | 29.8° |
N4 | C4 | C5 | H42 | 83.3° | 56.2° |
N4 | C4 | C5 | H43 | 36.2° | 176.3° |
C4 | C3 | C2 | H11 | 119.1° | 118.1° |
C4 | C3 | C2 | H12 | 119.1° | 118.1° |
C3 | C4 | C5 | H10 | 124.4° | 121.9° |
C3 | C4 | C5 | O2 | 90.7° | 52.4° |
C4 | C3 | H11 | H12 | 122.6° | 123.8° |
C4 | C3 | C2 | H13 | 149.7° | 143.5° |
C4 | C3 | C2 | H14 | 88.3° | 94.0° |
C3 | C4 | C5 | H42 | 29.5° | 172.3° |
C3 | C4 | C5 | H43 | 149.1° | 67.6° |
C2 | C3 | C4 | C5 | 88.9° | 144.4° |
C2 | C3 | C4 | H10 | 146.6° | 93.7° |
C2 | C3 | H11 | H12 | 122.6° | 123.8° |
C3 | C2 | H13 | H14 | 122.8° | 122.5° |
C4 | C5 | O2 | H42 | 120.2° | 120.0° |
C4 | C5 | O2 | H43 | 120.2° | 120.0° |
C4 | C5 | O2 | C6 | 158.6° | 180.0° |
C5 | C4 | C3 | H11 | 30.2° | 26.3° |
C5 | C4 | C3 | H12 | 152.0° | 97.4° |
C4 | C5 | H42 | H43 | 119.2° | 120.1° |
C5 | O2 | C6 | N1 | 175.0° | 180.0° |
C5 | O2 | C6 | O6 | 5.3° | 0.0° |
O2 | C5 | C4 | H10 | 33.7° | 174.3° |
O2 | C5 | H42 | H43 | 119.3° | 120.0° |
O2 | C6 | N1 | O6 | 179.8° | 180.0° |
O2 | C6 | N1 | C7 | 176.0° | 174.9° |
C6 | O2 | C5 | H42 | 38.4° | 60.0° |
C6 | O2 | C5 | H43 | 81.2° | 60.0° |
O2 | C6 | N1 | H44 | 4.0° | 5.1° |
C6 | N1 | C7 | H44 | 180.0° | 179.9° |
C6 | N1 | C7 | C8 | 162.5° | 88.0° |
C6 | N1 | C7 | C12 | 75.3° | 152.0° |
C6 | N1 | C7 | H15 | 43.3° | 32.0° |
O6 | C6 | N1 | C7 | 3.7° | 5.1° |
O6 | C6 | N1 | H44 | 176.3° | 174.9° |
N1 | C7 | C12 | O5 | 47.6° | 21.1° |
N1 | C7 | C8 | C9 | 65.5° | 176.8° |
N1 | C7 | C8 | C12 | 121.9° | 120.0° |
N1 | C7 | C8 | H15 | 119.8° | 120.0° |
N1 | C7 | C12 | H15 | 119.2° | 120.0° |
N1 | C7 | C12 | N2 | 132.4° | 159.0° |
N1 | C7 | C8 | H19 | 173.7° | 56.8° |
N1 | C7 | C8 | H20 | 55.3° | 63.2° |
O5 | C12 | C7 | C8 | 75.0° | 98.9° |
O5 | C12 | C7 | N2 | 180.0° | 180.0° |
O5 | C12 | N2 | C13 | 2.0° | 5.4° |
O5 | C12 | C7 | H15 | 166.8° | 141.0° |
O5 | C12 | N2 | H18 | 178.0° | 174.6° |
C18 | C17 | N3 | H8 | 118.9° | 119.1° |
C18 | C17 | N3 | H9 | 118.9° | 119.0° |
C17 | C18 | C15 | H6 | 118.9° | 118.1° |
C17 | C18 | C15 | H7 | 118.9° | 118.2° |
C18 | C17 | N3 | C16 | 22.0° | 16.6° |
C17 | C18 | C15 | C16 | 29.1° | 24.8° |
C17 | C18 | C15 | C14 | 153.1° | 143.5° |
C17 | C18 | C15 | H2 | 85.7° | 94.0° |
C17 | C18 | H6 | H7 | 123.0° | 123.9° |
C18 | C17 | H8 | H9 | 123.3° | 122.0° |
C18 | C17 | N3 | H17 | 158.0° | 163.0° |
N3 | C17 | C18 | C15 | 30.7° | 25.2° |
C17 | N3 | C16 | H17 | 180.0° | 179.7° |
C17 | N3 | C16 | C15 | 3.2° | 0.0° |
C17 | N3 | C16 | O3 | 176.7° | 179.7° |
N3 | C17 | C18 | H6 | 149.6° | 92.9° |
N3 | C17 | C18 | H7 | 88.3° | 143.4° |
N3 | C17 | H8 | H9 | 123.2° | 121.8° |
C10 | C9 | C8 | C11 | 122.2° | 120.0° |
C10 | C9 | C8 | H16 | 119.3° | 120.0° |
C10 | C9 | C11 | H16 | 119.0° | 120.0° |
C10 | C9 | C8 | C7 | 176.2° | 66.2° |
C10 | C9 | C8 | H19 | 63.0° | 53.9° |
C10 | C9 | C8 | H20 | 55.4° | 173.8° |
C9 | C10 | H21 | H22 | 120.0° | 120.0° |
C9 | C10 | H21 | H23 | 120.0° | 119.9° |
C9 | C10 | H22 | H23 | 120.0° | 120.0° |
C10 | C9 | C11 | H24 | 180.0° | 180.0° |
C10 | C9 | C11 | H25 | 60.0° | 60.0° |
C10 | C9 | C11 | H26 | 60.0° | 60.0° |
C8 | C9 | C11 | H16 | 118.6° | 120.0° |
C9 | C8 | C7 | H19 | 120.8° | 120.0° |
C9 | C8 | C7 | H20 | 120.8° | 120.0° |
C9 | C8 | C7 | C12 | 172.6° | 63.2° |
C9 | C8 | C7 | H15 | 54.3° | 56.8° |
C9 | C8 | H19 | H20 | 117.6° | 119.9° |
C8 | C9 | C10 | H21 | 180.0° | 63.6° |
C8 | C9 | C10 | H22 | 60.0° | 176.3° |
C8 | C9 | C10 | H23 | 60.0° | 56.3° |
C8 | C9 | C11 | H24 | 57.5° | 60.0° |
C8 | C9 | C11 | H25 | 177.5° | 180.0° |
C8 | C9 | C11 | H26 | 62.5° | 60.0° |
C11 | C9 | C8 | C7 | 61.6° | 173.8° |
C11 | C9 | C8 | H19 | 59.2° | 66.1° |
C11 | C9 | C8 | H20 | 177.6° | 53.8° |
C11 | C9 | C10 | H21 | 58.2° | 56.4° |
C11 | C9 | C10 | H22 | 178.2° | 63.7° |
C11 | C9 | C10 | H23 | 61.8° | 176.3° |
C9 | C11 | H24 | H25 | 120.0° | 120.0° |
C9 | C11 | H24 | H26 | 120.0° | 120.0° |
C9 | C11 | H25 | H26 | 120.0° | 120.0° |
C8 | C7 | C12 | H15 | 118.3° | 120.0° |
C8 | C7 | C12 | N2 | 105.0° | 81.0° |
C7 | C8 | C9 | H16 | 56.9° | 53.8° |
C7 | C8 | H19 | H20 | 117.6° | 120.0° |
C8 | C7 | N1 | H44 | 17.5° | 92.0° |
C7 | C12 | N2 | C13 | 178.0° | 174.7° |
C7 | C12 | N2 | H18 | 1.9° | 5.3° |
C12 | C7 | C8 | H19 | 51.8° | 176.8° |
C12 | C7 | C8 | H20 | 66.6° | 56.8° |
C12 | C7 | N1 | H44 | 104.7° | 28.0° |
C18 | C15 | C16 | N3 | 16.9° | 16.5° |
C18 | C15 | C16 | C14 | 124.4° | 118.7° |
C18 | C15 | C16 | H2 | 114.8° | 118.8° |
C18 | C15 | C14 | H2 | 121.2° | 122.6° |
C18 | C15 | C16 | O3 | 163.2° | 163.8° |
C18 | C15 | C14 | C13 | 59.3° | 70.3° |
C18 | C15 | C14 | H3 | 61.1° | 49.7° |
C18 | C15 | C14 | H4 | 179.7° | 169.7° |
C15 | C18 | H6 | H7 | 123.1° | 123.8° |
C15 | C18 | C17 | H8 | 149.5° | 144.4° |
C15 | C18 | C17 | H9 | 88.2° | 93.6° |
C12 | N2 | C13 | H18 | 180.0° | 180.0° |
C12 | N2 | C13 | C14 | 122.9° | 61.3° |
C12 | N2 | C13 | C19 | 113.7° | 58.7° |
C12 | N2 | C13 | H5 | 4.7° | 178.7° |
N2 | C12 | C7 | H15 | 13.3° | 39.0° |
N3 | C16 | C15 | O3 | 179.9° | 179.7° |
N3 | C16 | C15 | C14 | 141.3° | 135.2° |
N3 | C16 | C15 | H2 | 97.9° | 102.3° |
C16 | N3 | C17 | H8 | 140.9° | 135.8° |
C16 | N3 | C17 | H9 | 96.9° | 102.3° |
C16 | C15 | C14 | H2 | 120.8° | 122.6° |
C16 | C15 | C14 | C13 | 177.3° | 174.9° |
C16 | C15 | C14 | H3 | 56.8° | 65.1° |
C16 | C15 | C14 | H4 | 62.3° | 54.9° |
C16 | C15 | C18 | H6 | 148.0° | 93.3° |
C16 | C15 | C18 | H7 | 89.8° | 143.0° |
C15 | C16 | N3 | H17 | 176.8° | 179.7° |
C15 | C14 | C13 | N2 | 63.9° | 63.9° |
C14 | C15 | C16 | O3 | 38.8° | 45.2° |
C15 | C14 | C13 | H3 | 120.4° | 120.0° |
C15 | C14 | C13 | H4 | 120.5° | 120.0° |
C15 | C14 | C13 | C19 | 173.4° | 176.1° |
C15 | C14 | H3 | H4 | 118.7° | 120.0° |
C15 | C14 | C13 | H5 | 54.8° | 56.1° |
C14 | C15 | C18 | H6 | 88.0° | 25.4° |
C14 | C15 | C18 | H7 | 34.1° | 98.3° |
N2 | C13 | C14 | C19 | 122.6° | 120.0° |
N2 | C13 | C14 | H5 | 118.7° | 120.0° |
N2 | C13 | C19 | H5 | 118.9° | 120.0° |
N2 | C13 | C19 | O4 | 64.5° | 178.5° |
N2 | C13 | C14 | H3 | 175.7° | 176.1° |
N2 | C13 | C14 | H4 | 56.5° | 56.1° |
N2 | C13 | C19 | S1 | 57.9° | 61.5° |
N2 | C13 | C19 | H28 | 179.4° | 58.6° |
O3 | C16 | C15 | H2 | 82.0° | 77.4° |
O3 | C16 | N3 | H17 | 3.3° | 0.7° |
C14 | C13 | C19 | H5 | 118.6° | 120.0° |
C14 | C13 | C19 | O4 | 173.0° | 58.6° |
C13 | C14 | C15 | H2 | 61.9° | 52.3° |
C13 | C14 | H3 | H4 | 118.7° | 120.0° |
C14 | C13 | N2 | H18 | 57.1° | 118.7° |
C14 | C13 | C19 | S1 | 64.6° | 178.5° |
C14 | C13 | C19 | H28 | 57.0° | 61.4° |
C13 | C19 | O4 | S1 | 122.4° | 120.0° |
C13 | C19 | O4 | H28 | 115.3° | 120.0° |
C13 | C19 | O4 | H1 | 180.0° | 60.0° |
C19 | C13 | C14 | H3 | 53.0° | 56.1° |
C19 | C13 | C14 | H4 | 66.1° | 63.9° |
C19 | C13 | N2 | H18 | 66.4° | 121.3° |
C13 | C19 | S1 | H28 | 117.3° | 120.0° |
C13 | C19 | S1 | O9 | 3.8° | 51.2° |
C13 | C19 | S1 | O7 | 3.8° | 172.1° |
C13 | C19 | S1 | O8 | 3.8° | 60.5° |
O4 | C19 | C13 | H5 | 54.3° | 61.4° |
O4 | C19 | S1 | H28 | 118.7° | 120.0° |
O4 | C19 | S1 | O9 | 127.8° | 68.8° |
O4 | C19 | S1 | O7 | 127.8° | 67.9° |
O4 | C19 | S1 | O8 | 127.8° | 179.5° |
H1 | O4 | C19 | S1 | 57.6° | 180.0° |
H1 | O4 | C19 | H28 | 64.7° | 60.0° |
H2 | C15 | C14 | H3 | 177.7° | 172.3° |
H2 | C15 | C14 | H4 | 58.5° | 67.7° |
H2 | C15 | C18 | H6 | 33.2° | 148.0° |
H2 | C15 | C18 | H7 | 155.3° | 24.2° |
H3 | C14 | C13 | H5 | 65.7° | 63.9° |
H4 | C14 | C13 | H5 | 175.2° | 176.1° |
H5 | C13 | N2 | H18 | 175.3° | 1.3° |
H5 | C13 | C19 | S1 | 176.8° | 58.5° |
H5 | C13 | C19 | H28 | 61.7° | 178.6° |
H6 | C18 | C17 | H8 | 91.6° | 26.3° |
H6 | C18 | C17 | H9 | 30.7° | 148.3° |
H7 | C18 | C17 | H8 | 30.5° | 97.5° |
H7 | C18 | C17 | H9 | 152.8° | 24.6° |
H8 | C17 | N3 | H17 | 39.1° | 43.9° |
H9 | C17 | N3 | H17 | 83.1° | 78.0° |
H10 | C4 | C3 | H11 | 94.3° | 148.2° |
H10 | C4 | C3 | H12 | 27.5° | 24.5° |
H10 | C4 | C5 | H42 | 153.9° | 65.8° |
H10 | C4 | C5 | H43 | 86.5° | 54.3° |
H11 | C3 | C2 | H13 | 91.2° | 25.3° |
H11 | C3 | C2 | H14 | 30.7° | 147.8° |
H12 | C3 | C2 | H13 | 30.6° | 98.4° |
H12 | C3 | C2 | H14 | 152.5° | 24.1° |
H15 | C7 | C8 | H19 | 66.4° | 63.2° |
H15 | C7 | C8 | H20 | 175.1° | 176.8° |
H15 | C7 | N1 | H44 | 136.7° | 147.9° |
H16 | C9 | C8 | H19 | 177.7° | 173.8° |
H16 | C9 | C8 | H20 | 63.9° | 66.2° |
H16 | C9 | C10 | H21 | 60.8° | 176.4° |
H16 | C9 | C10 | H22 | 59.2° | 56.4° |
H16 | C9 | C10 | H23 | 179.2° | 63.7° |
H16 | C9 | C11 | H24 | 61.0° | 60.0° |
H16 | C9 | C11 | H25 | 59.0° | 60.0° |
H16 | C9 | C11 | H26 | 179.0° | 180.0° |
H21 | C10 | H22 | H23 | 120.0° | 120.0° |
H24 | C11 | H25 | H26 | 120.0° | 120.0° |
C19 | S1 | O9 | O7 | 90.0° | 131.5° |
C19 | S1 | O9 | O8 | 90.0° | 111.7° |
C19 | S1 | O7 | O8 | 90.0° | 111.7° |
C19 | S1 | O8 | H27 | 90.0° | 180.0° |
H28 | C19 | S1 | O9 | 113.5° | 171.2° |
H28 | C19 | S1 | O7 | 113.5° | 52.1° |
H28 | C19 | S1 | O8 | 113.5° | 59.5° |
H29 | C20 | C21 | H31 | 165.5° | 65.7° |
H30 | C20 | C21 | H31 | 75.4° | 174.3° |
H31 | C21 | C22 | H32 | 123.7° | 0.1° |
H31 | C21 | C22 | H33 | 1.7° | 122.6° |
H31 | C21 | C26 | H39 | 81.0° | 76.6° |
H32 | C22 | C23 | H34 | 43.1° | 78.4° |
H33 | C22 | C23 | H34 | 78.9° | 44.5° |
H34 | C23 | C24 | H35 | 23.3° | 19.4° |
H34 | C23 | C27 | H40 | 66.4° | 60.6° |
H34 | C23 | C27 | H41 | 58.7° | 67.3° |
H35 | C24 | C25 | H37 | 3.8° | 0.0° |
H37 | C25 | C26 | H39 | 18.2° | 19.0° |
H39 | C26 | C27 | H40 | 65.4° | 60.2° |
H39 | C26 | C27 | H41 | 59.7° | 67.7° |
O9 | S1 | O7 | O8 | 90.0° | 116.8° |
O9 | S1 | O8 | H27 | 90.0° | 63.9° |
O7 | S1 | O8 | H27 | 90.0° | 64.0° |