PRD_002274
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | doub | 1.33Å | 1.33Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | sing | 1.46Å | 1.49Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.57Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.56Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | O3 | doub | 1.21Å | 1.22Å | |
| C17 | O4 | sing | 1.45Å | 1.45Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | C18 | sing | 1.47Å | 1.50Å | |
| N3 | C22 | sing | 1.47Å | 1.49Å | |
| C18 | C19 | sing | 1.50Å | 1.55Å | |
| C18 | C20 | sing | 1.54Å | 1.54Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.22Å | |
| C20 | C21 | sing | 1.54Å | 1.52Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.54Å | 1.53Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | O6 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.51Å | 1.54Å | |
| N4 | C24 | sing | 1.47Å | 1.48Å | |
| N4 | C27 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C28 | sing | 1.52Å | 1.54Å | |
| C26 | C27 | sing | 1.52Å | 1.52Å | |
| C26 | C28 | sing | 1.52Å | 1.52Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| N5 | C29 | sing | 1.48Å | 1.47Å | |
| N5 | H37 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.55Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | O7 | doub | 1.21Å | 1.21Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | O8 | doub | 1.21Å | 1.20Å | |
| C32 | C33 | sing | 1.50Å | 1.52Å | |
| N6 | C33 | sing | 1.46Å | 1.47Å | |
| N6 | C35 | sing | 1.46Å | 1.48Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | C37 | sing | 1.54Å | 1.53Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C35 | C37 | sing | 1.53Å | 1.55Å | |
| C35 | H45 | sing | 1.09Å | 1.10Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | H47 | sing | 1.09Å | 1.10Å | |
| C36 | H48 | sing | 1.09Å | 1.10Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| O4 | C32 | sing | 1.34Å | 1.34Å | |
| C16 | N3 | sing | 1.34Å | 1.35Å | |
| C19 | N4 | sing | 1.34Å | 1.36Å | |
| C23 | N5 | sing | 1.37Å | 1.35Å | |
| C30 | N6 | sing | 1.35Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.4° | 120.0° |
| O1 | C1 | N1 | 120.8° | 120.0° |
| C1 | C2 | C3 | 129.3° | 120.1° |
| C1 | C2 | H1 | 115.3° | 120.0° |
| C2 | C1 | N1 | 117.9° | 120.0° |
| C2 | C3 | C4 | 123.7° | 120.1° |
| C3 | C2 | H1 | 115.3° | 119.9° |
| C2 | C3 | H2 | 118.2° | 119.9° |
| C3 | C4 | C5 | 114.8° | 109.5° |
| C4 | C3 | H2 | 118.2° | 120.0° |
| C3 | C4 | H3 | 108.1° | 109.5° |
| C3 | C4 | H4 | 108.1° | 109.4° |
| C5 | C4 | H3 | 108.1° | 109.5° |
| C5 | C4 | H4 | 108.1° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C6 | N1 | H8 | 119.0° | 120.0° |
| N1 | C6 | C7 | 111.0° | 109.5° |
| N1 | C6 | C8 | 115.7° | 109.5° |
| N1 | C6 | H9 | 107.6° | 109.5° |
| C6 | N1 | C1 | 122.0° | 120.0° |
| H8 | N1 | C1 | 119.0° | 120.0° |
| C7 | C6 | C8 | 108.3° | 109.5° |
| C7 | C6 | H9 | 107.1° | 109.5° |
| C6 | C7 | O2 | 120.4° | 120.0° |
| C6 | C7 | N2 | 115.6° | 120.0° |
| C8 | C6 | H9 | 106.7° | 109.5° |
| C6 | C8 | C9 | 116.1° | 109.5° |
| C6 | C8 | H10 | 107.8° | 109.5° |
| C6 | C8 | H11 | 107.8° | 109.5° |
| O2 | C7 | N2 | 124.0° | 120.0° |
| C9 | C8 | H10 | 107.8° | 109.5° |
| C9 | C8 | H11 | 107.8° | 109.5° |
| C8 | C9 | C10 | 121.8° | 120.0° |
| C8 | C9 | C11 | 120.3° | 120.0° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| C10 | C9 | C11 | 117.9° | 120.0° |
| C9 | C10 | C12 | 121.1° | 120.0° |
| C9 | C10 | H12 | 119.4° | 120.0° |
| C9 | C11 | C13 | 120.9° | 120.0° |
| C9 | C11 | H13 | 119.6° | 120.0° |
| C12 | C10 | H12 | 119.5° | 120.0° |
| C10 | C12 | C14 | 120.3° | 120.0° |
| C10 | C12 | H14 | 119.8° | 120.0° |
| C13 | C11 | H13 | 119.5° | 120.0° |
| C11 | C13 | C14 | 120.6° | 120.0° |
| C11 | C13 | H15 | 119.7° | 120.0° |
| C14 | C12 | H14 | 119.9° | 120.0° |
| C12 | C14 | C13 | 119.2° | 120.0° |
| C12 | C14 | H16 | 120.4° | 120.0° |
| C14 | C13 | H15 | 119.7° | 120.1° |
| C13 | C14 | H16 | 120.4° | 119.9° |
| C15 | N2 | H17 | 117.7° | 120.0° |
| N2 | C15 | C16 | 112.8° | 109.5° |
| N2 | C15 | C17 | 111.1° | 109.5° |
| N2 | C15 | H18 | 108.4° | 109.5° |
| C15 | N2 | C7 | 124.7° | 120.0° |
| H17 | N2 | C7 | 117.6° | 120.1° |
| C16 | C15 | C17 | 109.8° | 109.5° |
| C16 | C15 | H18 | 107.1° | 109.5° |
| C15 | C16 | O3 | 119.5° | 119.7° |
| C15 | C16 | N3 | 118.9° | 120.5° |
| C17 | C15 | H18 | 107.5° | 109.5° |
| C15 | C17 | O4 | 110.9° | 109.8° |
| C15 | C17 | H19 | 109.1° | 109.4° |
| C15 | C17 | H20 | 109.1° | 109.4° |
| O3 | C16 | N3 | 121.6° | 119.8° |
| O4 | C17 | H19 | 109.1° | 109.5° |
| O4 | C17 | H20 | 109.1° | 109.4° |
| C17 | O4 | C32 | 118.4° | 117.3° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| C18 | N3 | C22 | 111.3° | 108.5° |
| N3 | C18 | C19 | 113.4° | 109.6° |
| N3 | C18 | C20 | 102.2° | 107.1° |
| N3 | C18 | H21 | 110.8° | 109.6° |
| C18 | N3 | C16 | 123.8° | 125.5° |
| N3 | C22 | C21 | 103.4° | 107.8° |
| N3 | C22 | H26 | 111.0° | 109.8° |
| N3 | C22 | H27 | 111.0° | 109.8° |
| C22 | N3 | C16 | 124.9° | 126.0° |
| C19 | C18 | C20 | 110.1° | 111.5° |
| C19 | C18 | H21 | 110.1° | 110.2° |
| C18 | C19 | O5 | 118.1° | 118.0° |
| C18 | C19 | N4 | 120.9° | 123.9° |
| C20 | C18 | H21 | 110.1° | 108.8° |
| C18 | C20 | C21 | 103.4° | 104.2° |
| C18 | C20 | H22 | 111.0° | 110.5° |
| C18 | C20 | H23 | 111.0° | 110.5° |
| O5 | C19 | N4 | 121.0° | 118.0° |
| C21 | C20 | H22 | 110.9° | 110.5° |
| C21 | C20 | H23 | 111.0° | 110.5° |
| C20 | C21 | C22 | 103.1° | 106.4° |
| C20 | C21 | H24 | 111.0° | 110.1° |
| C20 | C21 | H25 | 111.0° | 110.1° |
| H22 | C20 | H23 | 109.5° | 110.5° |
| C22 | C21 | H24 | 111.0° | 110.0° |
| C22 | C21 | H25 | 111.0° | 110.1° |
| C21 | C22 | H26 | 111.0° | 109.8° |
| C21 | C22 | H27 | 111.0° | 109.8° |
| H24 | C21 | H25 | 109.5° | 110.0° |
| H26 | C22 | H27 | 109.5° | 109.8° |
| O6 | C23 | C24 | 118.3° | 121.0° |
| O6 | C23 | N5 | 121.0° | 121.0° |
| C23 | C24 | N4 | 115.5° | 109.8° |
| C23 | C24 | C25 | 111.9° | 110.3° |
| C23 | C24 | H28 | 106.1° | 109.4° |
| C24 | C23 | N5 | 120.7° | 118.0° |
| C24 | N4 | C27 | 111.4° | 119.3° |
| N4 | C24 | C25 | 109.6° | 109.0° |
| N4 | C24 | H28 | 106.9° | 108.9° |
| C24 | N4 | C19 | 132.0° | 119.6° |
| N4 | C27 | C26 | 109.8° | 109.6° |
| N4 | C27 | H33 | 109.4° | 109.4° |
| N4 | C27 | H34 | 109.4° | 109.5° |
| C27 | N4 | C19 | 116.6° | 121.1° |
| C24 | C25 | C28 | 110.5° | 109.8° |
| C25 | C24 | H28 | 106.2° | 109.4° |
| C24 | C25 | H29 | 109.2° | 109.4° |
| C24 | C25 | H30 | 109.2° | 109.4° |
| C25 | C28 | C26 | 111.3° | 112.7° |
| C28 | C25 | H29 | 109.2° | 109.4° |
| C28 | C25 | H30 | 109.2° | 109.4° |
| C25 | C28 | H35 | 109.0° | 108.8° |
| C25 | C28 | H36 | 109.0° | 108.8° |
| C27 | C26 | C28 | 111.3° | 112.9° |
| C27 | C26 | H31 | 109.0° | 108.9° |
| C27 | C26 | H32 | 109.0° | 108.8° |
| C26 | C27 | H33 | 109.4° | 109.4° |
| C26 | C27 | H34 | 109.4° | 109.5° |
| C28 | C26 | H31 | 109.0° | 108.8° |
| C28 | C26 | H32 | 109.0° | 108.8° |
| C26 | C28 | H35 | 109.0° | 108.9° |
| C26 | C28 | H36 | 109.0° | 108.8° |
| H29 | C25 | H30 | 109.5° | 109.4° |
| H31 | C26 | H32 | 109.5° | 108.6° |
| H33 | C27 | H34 | 109.5° | 109.4° |
| H35 | C28 | H36 | 109.4° | 108.7° |
| C29 | N5 | H37 | 121.0° | 122.7° |
| N5 | C29 | C30 | 116.9° | 108.2° |
| N5 | C29 | C31 | 109.5° | 109.7° |
| N5 | C29 | H38 | 107.0° | 109.8° |
| C29 | N5 | C23 | 118.1° | 114.6° |
| H37 | N5 | C23 | 121.0° | 122.7° |
| C30 | C29 | C31 | 110.6° | 109.7° |
| C30 | C29 | H38 | 106.0° | 109.7° |
| C29 | C30 | O7 | 118.0° | 119.9° |
| C29 | C30 | N6 | 120.8° | 120.1° |
| C31 | C29 | H38 | 106.2° | 109.8° |
| C29 | C31 | H39 | 109.5° | 109.5° |
| C29 | C31 | H40 | 109.5° | 109.5° |
| C29 | C31 | H41 | 109.4° | 109.5° |
| O7 | C30 | N6 | 121.1° | 119.9° |
| H39 | C31 | H40 | 109.5° | 109.5° |
| H39 | C31 | H41 | 109.5° | 109.5° |
| H40 | C31 | H41 | 109.5° | 109.4° |
| O8 | C32 | C33 | 123.7° | 119.8° |
| O8 | C32 | O4 | 124.6° | 119.8° |
| C32 | C33 | N6 | 111.9° | 110.1° |
| C32 | C33 | C34 | 110.1° | 110.0° |
| C32 | C33 | H42 | 110.1° | 109.7° |
| C33 | C32 | O4 | 111.6° | 120.5° |
| C33 | N6 | C35 | 110.4° | 109.3° |
| N6 | C33 | C34 | 103.8° | 108.0° |
| N6 | C33 | H42 | 110.8° | 109.5° |
| C33 | N6 | C30 | 127.8° | 125.4° |
| N6 | C35 | C37 | 106.2° | 107.7° |
| N6 | C35 | H45 | 110.3° | 109.9° |
| N6 | C35 | H46 | 110.3° | 109.8° |
| C35 | N6 | C30 | 121.6° | 125.2° |
| C34 | C33 | H42 | 109.9° | 109.5° |
| C33 | C34 | C37 | 105.3° | 106.4° |
| C33 | C34 | H43 | 110.5° | 110.1° |
| C33 | C34 | H44 | 110.5° | 110.1° |
| C37 | C34 | H43 | 110.5° | 110.0° |
| C37 | C34 | H44 | 110.5° | 110.1° |
| C34 | C37 | C35 | 104.1° | 104.9° |
| C34 | C37 | C36 | 112.8° | 110.4° |
| C34 | C37 | H50 | 108.9° | 110.4° |
| H43 | C34 | H44 | 109.5° | 110.1° |
| C37 | C35 | H45 | 110.3° | 109.8° |
| C37 | C35 | H46 | 110.3° | 109.7° |
| C35 | C37 | C36 | 113.4° | 110.3° |
| C35 | C37 | H50 | 108.6° | 110.4° |
| H45 | C35 | H46 | 109.5° | 109.9° |
| C37 | C36 | H47 | 109.5° | 109.5° |
| C37 | C36 | H48 | 109.5° | 109.5° |
| C37 | C36 | H49 | 109.5° | 109.4° |
| C36 | C37 | H50 | 108.9° | 110.3° |
| H47 | C36 | H48 | 109.4° | 109.5° |
| H47 | C36 | H49 | 109.5° | 109.4° |
| H48 | C36 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 169.8° | 179.8° |
| O1 | C1 | C2 | C3 | 28.9° | 0.2° |
| O1 | C1 | C2 | H1 | 151.1° | 179.7° |
| O1 | C1 | N1 | C6 | 6.0° | 0.2° |
| O1 | C1 | N1 | H8 | 174.0° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 171.3° | 180.0° |
| C1 | C2 | C3 | H2 | 8.7° | 0.0° |
| C2 | C1 | N1 | C6 | 175.8° | 180.0° |
| C2 | C1 | N1 | H8 | 4.2° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 161.2° | 125.0° |
| C2 | C3 | C4 | H3 | 40.5° | 115.0° |
| C2 | C3 | C4 | H4 | 78.0° | 5.0° |
| C3 | C2 | C1 | N1 | 161.3° | 180.0° |
| C3 | C4 | C5 | H3 | 120.8° | 120.0° |
| C3 | C4 | C5 | H4 | 120.8° | 120.0° |
| C4 | C3 | C2 | H1 | 8.7° | 0.0° |
| C3 | C4 | H3 | H4 | 117.6° | 120.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H6 | 60.0° | 60.0° |
| C3 | C4 | C5 | H7 | 60.0° | 60.0° |
| C5 | C4 | C3 | H2 | 18.8° | 55.0° |
| C5 | C4 | H3 | H4 | 117.6° | 120.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 171.3° | 179.9° |
| H1 | C2 | C1 | N1 | 18.7° | 0.1° |
| H2 | C3 | C4 | H3 | 139.6° | 65.0° |
| H2 | C3 | C4 | H4 | 102.0° | 174.9° |
| H3 | C4 | C5 | H5 | 59.2° | 60.0° |
| H3 | C4 | C5 | H6 | 179.2° | 180.0° |
| H3 | C4 | C5 | H7 | 60.8° | 60.0° |
| H4 | C4 | C5 | H5 | 59.2° | 60.0° |
| H4 | C4 | C5 | H6 | 60.8° | 60.0° |
| H4 | C4 | C5 | H7 | 179.2° | 180.0° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| C6 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 128.1° | 120.0° |
| N1 | C6 | C7 | H9 | 117.2° | 120.0° |
| N1 | C6 | C8 | H9 | 119.7° | 120.0° |
| N1 | C6 | C7 | O2 | 108.9° | 0.0° |
| N1 | C6 | C8 | C9 | 65.2° | 65.0° |
| N1 | C6 | C8 | H10 | 55.8° | 55.0° |
| N1 | C6 | C8 | H11 | 173.8° | 175.0° |
| N1 | C6 | C7 | N2 | 69.4° | 180.0° |
| H8 | N1 | C6 | C7 | 106.8° | 25.0° |
| H8 | N1 | C6 | C8 | 17.2° | 95.0° |
| H8 | N1 | C6 | H9 | 136.4° | 145.0° |
| C7 | C6 | C8 | H9 | 114.9° | 120.0° |
| C6 | C7 | O2 | N2 | 178.2° | 180.0° |
| C7 | C6 | C8 | C9 | 169.4° | 175.0° |
| C7 | C6 | C8 | H10 | 69.6° | 65.0° |
| C7 | C6 | C8 | H11 | 48.4° | 55.0° |
| C6 | C7 | N2 | C15 | 175.4° | 180.0° |
| C6 | C7 | N2 | H17 | 4.6° | 0.1° |
| C7 | C6 | N1 | C1 | 73.2° | 155.0° |
| C8 | C6 | C7 | O2 | 19.2° | 120.0° |
| C6 | C8 | C9 | H10 | 121.0° | 120.1° |
| C6 | C8 | C9 | H11 | 121.0° | 120.0° |
| C6 | C8 | H10 | H11 | 117.0° | 120.0° |
| C6 | C8 | C9 | C10 | 81.1° | 90.1° |
| C6 | C8 | C9 | C11 | 98.2° | 90.3° |
| C8 | C6 | N1 | C1 | 162.8° | 85.0° |
| C8 | C6 | C7 | N2 | 162.5° | 60.0° |
| H9 | C6 | C7 | O2 | 133.9° | 120.0° |
| H9 | C6 | C8 | C9 | 54.5° | 54.9° |
| H9 | C6 | C8 | H10 | 175.4° | 175.0° |
| H9 | C6 | C8 | H11 | 66.5° | 65.0° |
| H9 | C6 | N1 | C1 | 43.6° | 35.0° |
| H9 | C6 | C7 | N2 | 47.8° | 60.0° |
| O2 | C7 | N2 | C15 | 2.9° | 0.0° |
| O2 | C7 | N2 | H17 | 177.1° | 180.0° |
| C9 | C8 | H10 | H11 | 117.0° | 120.0° |
| C8 | C9 | C10 | C11 | 179.3° | 179.7° |
| C8 | C9 | C10 | C12 | 178.4° | 180.0° |
| C8 | C9 | C10 | H12 | 1.6° | 0.0° |
| C8 | C9 | C11 | C13 | 179.7° | 180.0° |
| C8 | C9 | C11 | H13 | 0.3° | 0.1° |
| H10 | C8 | C9 | C10 | 158.0° | 30.0° |
| H10 | C8 | C9 | C11 | 22.8° | 149.6° |
| H11 | C8 | C9 | C10 | 39.9° | 150.0° |
| H11 | C8 | C9 | C11 | 140.9° | 29.7° |
| C9 | C10 | C12 | H12 | 180.0° | 180.0° |
| C10 | C9 | C11 | C13 | 0.4° | 0.3° |
| C10 | C9 | C11 | H13 | 179.6° | 179.7° |
| C9 | C10 | C12 | C14 | 1.7° | 0.0° |
| C9 | C10 | C12 | H14 | 178.3° | 179.9° |
| C11 | C9 | C10 | C12 | 0.8° | 0.3° |
| C11 | C9 | C10 | H12 | 179.2° | 179.7° |
| C9 | C11 | C13 | H13 | 180.0° | 180.0° |
| C9 | C11 | C13 | C14 | 0.8° | 0.0° |
| C9 | C11 | C13 | H15 | 179.2° | 180.0° |
| C10 | C12 | C14 | H14 | 180.0° | 180.0° |
| C10 | C12 | C14 | C13 | 1.3° | 0.2° |
| C10 | C12 | C14 | H16 | 178.7° | 180.0° |
| H12 | C10 | C12 | C14 | 178.3° | 180.0° |
| H12 | C10 | C12 | H14 | 1.7° | 0.1° |
| C11 | C13 | C14 | C12 | 0.1° | 0.2° |
| C11 | C13 | C14 | H15 | 180.0° | 180.0° |
| C11 | C13 | C14 | H16 | 179.9° | 180.0° |
| H13 | C11 | C13 | C14 | 179.2° | 180.0° |
| H13 | C11 | C13 | H15 | 0.8° | 0.0° |
| C12 | C14 | C13 | H16 | 180.0° | 179.8° |
| C12 | C14 | C13 | H15 | 179.9° | 179.7° |
| H14 | C12 | C14 | C13 | 178.7° | 179.8° |
| H14 | C12 | C14 | H16 | 1.3° | 0.0° |
| H15 | C13 | C14 | H16 | 0.1° | 0.1° |
| C15 | N2 | H17 | C7 | 180.0° | 179.9° |
| N2 | C15 | C16 | C17 | 124.4° | 120.0° |
| N2 | C15 | C16 | H18 | 119.1° | 120.0° |
| N2 | C15 | C17 | H18 | 118.4° | 120.0° |
| N2 | C15 | C16 | O3 | 45.9° | 52.2° |
| N2 | C15 | C17 | O4 | 65.5° | 62.7° |
| N2 | C15 | C17 | H19 | 54.8° | 177.2° |
| N2 | C15 | C17 | H20 | 174.3° | 57.4° |
| N2 | C15 | C16 | N3 | 132.5° | 127.6° |
| H17 | N2 | C15 | C16 | 54.9° | 24.9° |
| H17 | N2 | C15 | C17 | 68.8° | 95.1° |
| H17 | N2 | C15 | H18 | 173.3° | 145.0° |
| C16 | C15 | C17 | H18 | 116.2° | 120.0° |
| C15 | C16 | O3 | N3 | 178.4° | 179.9° |
| C16 | C15 | C17 | O4 | 169.1° | 57.3° |
| C16 | C15 | C17 | H19 | 70.6° | 62.8° |
| C16 | C15 | C17 | H20 | 48.9° | 177.4° |
| C15 | C16 | N3 | C18 | 1.1° | 172.6° |
| C15 | C16 | N3 | C22 | 178.9° | 6.7° |
| C16 | C15 | N2 | C7 | 125.0° | 155.0° |
| C17 | C15 | C16 | O3 | 78.5° | 67.7° |
| C15 | C17 | O4 | H19 | 120.2° | 120.1° |
| C15 | C17 | O4 | H20 | 120.2° | 120.1° |
| C15 | C17 | H19 | H20 | 119.3° | 119.7° |
| C17 | C15 | N2 | C7 | 111.2° | 85.0° |
| C15 | C17 | O4 | C32 | 89.3° | 162.1° |
| C17 | C15 | C16 | N3 | 103.0° | 112.4° |
| H18 | C15 | C16 | O3 | 165.0° | 172.3° |
| H18 | C15 | C17 | O4 | 52.9° | 177.4° |
| H18 | C15 | C17 | H19 | 173.2° | 57.2° |
| H18 | C15 | C17 | H20 | 67.3° | 62.5° |
| H18 | C15 | N2 | C7 | 6.6° | 35.0° |
| H18 | C15 | C16 | N3 | 13.4° | 7.6° |
| O3 | C16 | N3 | C18 | 179.5° | 7.6° |
| O3 | C16 | N3 | C22 | 0.5° | 173.2° |
| O4 | C17 | H19 | H20 | 119.3° | 119.9° |
| C17 | O4 | C32 | O8 | 5.2° | 0.4° |
| C17 | O4 | C32 | C33 | 177.7° | 179.5° |
| H19 | C17 | O4 | C32 | 150.5° | 77.8° |
| H20 | C17 | O4 | C32 | 30.9° | 42.0° |
| C18 | N3 | C22 | C16 | 180.0° | 179.3° |
| N3 | C18 | C19 | C20 | 113.8° | 118.4° |
| N3 | C18 | C19 | H21 | 124.7° | 120.7° |
| N3 | C18 | C20 | H21 | 117.7° | 118.5° |
| N3 | C18 | C19 | O5 | 28.4° | 13.1° |
| N3 | C18 | C20 | C21 | 32.5° | 23.8° |
| N3 | C18 | C20 | H22 | 151.5° | 94.9° |
| N3 | C18 | C20 | H23 | 86.5° | 142.5° |
| C18 | N3 | C22 | C21 | 13.1° | 14.5° |
| C18 | N3 | C22 | H26 | 105.9° | 105.1° |
| C18 | N3 | C22 | H27 | 132.1° | 134.1° |
| N3 | C18 | C19 | N4 | 150.7° | 167.0° |
| C22 | N3 | C18 | C19 | 106.4° | 145.2° |
| C22 | N3 | C18 | C20 | 12.0° | 24.2° |
| C22 | N3 | C18 | H21 | 129.2° | 93.8° |
| N3 | C22 | C21 | C20 | 33.3° | 0.8° |
| N3 | C22 | C21 | H26 | 119.0° | 119.6° |
| N3 | C22 | C21 | H27 | 119.0° | 119.7° |
| N3 | C22 | C21 | H24 | 85.7° | 120.1° |
| N3 | C22 | C21 | H25 | 152.3° | 118.5° |
| N3 | C22 | H26 | H27 | 122.9° | 120.8° |
| C19 | C18 | C20 | H21 | 121.5° | 121.7° |
| C18 | C19 | O5 | N4 | 179.1° | 179.9° |
| C19 | C18 | C20 | C21 | 88.3° | 143.6° |
| C19 | C18 | C20 | H22 | 30.8° | 24.9° |
| C19 | C18 | C20 | H23 | 152.7° | 97.7° |
| C18 | C19 | N4 | C24 | 1.0° | 161.4° |
| C18 | C19 | N4 | C27 | 175.3° | 19.7° |
| C19 | C18 | N3 | C16 | 73.5° | 34.1° |
| C20 | C18 | C19 | O5 | 85.4° | 131.5° |
| C18 | C20 | C21 | H22 | 119.0° | 118.7° |
| C18 | C20 | C21 | H23 | 119.0° | 118.7° |
| C18 | C20 | H22 | H23 | 122.8° | 122.6° |
| C18 | C20 | C21 | C22 | 41.3° | 14.8° |
| C18 | C20 | C21 | H24 | 77.7° | 134.0° |
| C18 | C20 | C21 | H25 | 160.3° | 104.5° |
| C20 | C18 | N3 | C16 | 168.0° | 155.2° |
| C20 | C18 | C19 | N4 | 95.5° | 48.6° |
| H21 | C18 | C19 | O5 | 153.1° | 107.6° |
| H21 | C18 | C20 | C21 | 150.2° | 94.7° |
| H21 | C18 | C20 | H22 | 90.7° | 146.6° |
| H21 | C18 | C20 | H23 | 31.2° | 24.0° |
| H21 | C18 | N3 | C16 | 50.8° | 86.9° |
| H21 | C18 | C19 | N4 | 26.0° | 72.3° |
| O5 | C19 | N4 | C24 | 178.0° | 18.5° |
| O5 | C19 | N4 | C27 | 5.7° | 160.4° |
| C21 | C20 | H22 | H23 | 122.8° | 122.5° |
| C20 | C21 | C22 | H24 | 119.0° | 119.3° |
| C20 | C21 | C22 | H25 | 119.0° | 119.3° |
| C20 | C21 | H24 | H25 | 123.0° | 121.5° |
| C20 | C21 | C22 | H26 | 85.7° | 120.4° |
| C20 | C21 | C22 | H27 | 152.3° | 118.8° |
| H22 | C20 | C21 | C22 | 160.3° | 104.0° |
| H22 | C20 | C21 | H24 | 41.4° | 15.3° |
| H22 | C20 | C21 | H25 | 80.7° | 136.7° |
| H23 | C20 | C21 | C22 | 77.7° | 133.5° |
| H23 | C20 | C21 | H24 | 163.3° | 107.3° |
| H23 | C20 | C21 | H25 | 41.2° | 14.2° |
| C22 | C21 | H24 | H25 | 122.9° | 121.5° |
| C21 | C22 | H26 | H27 | 122.8° | 120.8° |
| C21 | C22 | N3 | C16 | 166.9° | 164.9° |
| H24 | C21 | C22 | H26 | 155.3° | 120.3° |
| H24 | C21 | C22 | H27 | 33.4° | 0.4° |
| H25 | C21 | C22 | H26 | 33.2° | 1.1° |
| H25 | C21 | C22 | H27 | 88.7° | 121.9° |
| H26 | C22 | N3 | C16 | 74.1° | 75.6° |
| H27 | C22 | N3 | C16 | 47.8° | 45.2° |
| O6 | C23 | C24 | N5 | 179.1° | 180.0° |
| O6 | C23 | C24 | N4 | 165.8° | 46.4° |
| O6 | C23 | C24 | C25 | 39.5° | 73.7° |
| O6 | C23 | C24 | H28 | 75.9° | 165.8° |
| O6 | C23 | N5 | C29 | 5.0° | 4.5° |
| O6 | C23 | N5 | H37 | 175.0° | 175.6° |
| C23 | C24 | N4 | C25 | 127.5° | 121.0° |
| C23 | C24 | N4 | H28 | 117.8° | 119.7° |
| C23 | C24 | N4 | C27 | 65.4° | 131.5° |
| C23 | C24 | C25 | H28 | 115.4° | 120.4° |
| C23 | C24 | C25 | C28 | 73.1° | 179.1° |
| C23 | C24 | C25 | H29 | 47.1° | 59.0° |
| C23 | C24 | C25 | H30 | 166.8° | 60.8° |
| C24 | C23 | N5 | C29 | 175.9° | 175.5° |
| C24 | C23 | N5 | H37 | 4.1° | 4.4° |
| C23 | C24 | N4 | C19 | 118.2° | 47.4° |
| C24 | N4 | C27 | C19 | 177.0° | 178.9° |
| N4 | C24 | C25 | H28 | 115.1° | 119.0° |
| N4 | C24 | C25 | C28 | 56.4° | 58.5° |
| C24 | N4 | C27 | C26 | 61.9° | 44.3° |
| N4 | C24 | C25 | H29 | 176.5° | 61.6° |
| N4 | C24 | C25 | H30 | 63.8° | 178.6° |
| C24 | N4 | C27 | H33 | 178.0° | 164.3° |
| C24 | N4 | C27 | H34 | 58.2° | 75.8° |
| N4 | C24 | C23 | N5 | 15.0° | 133.6° |
| C27 | N4 | C24 | C25 | 62.1° | 10.5° |
| N4 | C27 | C26 | H33 | 120.0° | 120.0° |
| N4 | C27 | C26 | H34 | 120.0° | 120.1° |
| N4 | C27 | C26 | C28 | 56.2° | 51.8° |
| C27 | N4 | C24 | H28 | 176.8° | 108.8° |
| N4 | C27 | C26 | H31 | 64.1° | 69.0° |
| N4 | C27 | C26 | H32 | 176.5° | 172.7° |
| N4 | C27 | H33 | H34 | 119.8° | 119.9° |
| C24 | C25 | C28 | H29 | 120.2° | 120.1° |
| C24 | C25 | C28 | H30 | 120.2° | 120.1° |
| C24 | C25 | C28 | C26 | 52.0° | 50.1° |
| C24 | C25 | H29 | H30 | 119.5° | 119.9° |
| C24 | C25 | C28 | H35 | 68.3° | 170.9° |
| C24 | C25 | C28 | H36 | 172.3° | 70.7° |
| C25 | C24 | N4 | C19 | 114.4° | 168.4° |
| C25 | C24 | C23 | N5 | 141.3° | 106.2° |
| C25 | C28 | C26 | C27 | 52.1° | 5.4° |
| C25 | C28 | C26 | H35 | 120.3° | 120.9° |
| C25 | C28 | C26 | H36 | 120.3° | 120.8° |
| C28 | C25 | C24 | H28 | 171.5° | 60.5° |
| C28 | C25 | H29 | H30 | 119.5° | 119.8° |
| C25 | C28 | C26 | H31 | 68.2° | 115.5° |
| C25 | C28 | C26 | H32 | 172.4° | 126.3° |
| C25 | C28 | H35 | H36 | 119.1° | 118.4° |
| C27 | C26 | C28 | H31 | 120.3° | 120.9° |
| C27 | C26 | C28 | H32 | 120.3° | 120.9° |
| C27 | C26 | H31 | H32 | 119.1° | 118.3° |
| C26 | C27 | H33 | H34 | 119.9° | 120.0° |
| C27 | C26 | C28 | H35 | 68.2° | 115.5° |
| C27 | C26 | C28 | H36 | 172.4° | 126.2° |
| C26 | C27 | N4 | C19 | 115.2° | 136.9° |
| C26 | C28 | C25 | H29 | 172.2° | 70.0° |
| C26 | C28 | C25 | H30 | 68.1° | 170.2° |
| C28 | C26 | H31 | H32 | 119.2° | 118.2° |
| C28 | C26 | C27 | H33 | 176.3° | 171.8° |
| C28 | C26 | C27 | H34 | 63.8° | 68.2° |
| C26 | C28 | H35 | H36 | 119.2° | 118.4° |
| H28 | C24 | C25 | H29 | 68.3° | 179.4° |
| H28 | C24 | C25 | H30 | 51.4° | 59.6° |
| H28 | C24 | N4 | C19 | 0.3° | 72.3° |
| H28 | C24 | C23 | N5 | 103.2° | 14.2° |
| H29 | C25 | C28 | H35 | 51.9° | 50.8° |
| H29 | C25 | C28 | H36 | 67.5° | 169.2° |
| H30 | C25 | C28 | H35 | 171.6° | 69.0° |
| H30 | C25 | C28 | H36 | 52.2° | 49.4° |
| H31 | C26 | C27 | H33 | 56.0° | 50.9° |
| H31 | C26 | C27 | H34 | 175.9° | 170.9° |
| H31 | C26 | C28 | H35 | 171.5° | 123.6° |
| H31 | C26 | C28 | H36 | 52.1° | 5.3° |
| H32 | C26 | C27 | H33 | 63.4° | 67.3° |
| H32 | C26 | C27 | H34 | 56.5° | 52.6° |
| H32 | C26 | C28 | H35 | 52.1° | 5.4° |
| H32 | C26 | C28 | H36 | 67.3° | 112.9° |
| H33 | C27 | N4 | C19 | 4.9° | 16.8° |
| H34 | C27 | N4 | C19 | 124.8° | 103.0° |
| C29 | N5 | H37 | C23 | 180.0° | 179.9° |
| N5 | C29 | C30 | C31 | 126.1° | 119.6° |
| N5 | C29 | C30 | H38 | 119.1° | 119.7° |
| N5 | C29 | C31 | H38 | 115.2° | 120.7° |
| N5 | C29 | C30 | O7 | 115.5° | 4.4° |
| N5 | C29 | C31 | H39 | 180.0° | 79.2° |
| N5 | C29 | C31 | H40 | 60.0° | 160.7° |
| N5 | C29 | C31 | H41 | 60.0° | 40.8° |
| N5 | C29 | C30 | N6 | 69.2° | 175.6° |
| H37 | N5 | C29 | C30 | 48.6° | 84.6° |
| H37 | N5 | C29 | C31 | 78.1° | 155.7° |
| H37 | N5 | C29 | H38 | 167.2° | 35.1° |
| C30 | C29 | C31 | H38 | 114.6° | 120.6° |
| C29 | C30 | O7 | N6 | 175.3° | 180.0° |
| C30 | C29 | C31 | H39 | 49.8° | 39.5° |
| C30 | C29 | C31 | H40 | 169.8° | 80.6° |
| C30 | C29 | C31 | H41 | 70.2° | 159.5° |
| C29 | C30 | N6 | C33 | 4.8° | 178.6° |
| C29 | C30 | N6 | C35 | 179.7° | 1.4° |
| C30 | C29 | N5 | C23 | 131.4° | 95.3° |
| C31 | C29 | C30 | O7 | 10.7° | 124.1° |
| C29 | C31 | H39 | H40 | 120.0° | 120.0° |
| C29 | C31 | H39 | H41 | 120.0° | 120.0° |
| C29 | C31 | H40 | H41 | 120.0° | 119.9° |
| C31 | C29 | N5 | C23 | 101.9° | 24.3° |
| C31 | C29 | C30 | N6 | 164.7° | 55.9° |
| H38 | C29 | C30 | O7 | 125.4° | 115.2° |
| H38 | C29 | C31 | H39 | 64.8° | 160.1° |
| H38 | C29 | C31 | H40 | 55.2° | 40.0° |
| H38 | C29 | C31 | H41 | 175.2° | 79.9° |
| H38 | C29 | N5 | C23 | 12.8° | 145.0° |
| H38 | C29 | C30 | N6 | 50.0° | 64.7° |
| O7 | C30 | N6 | C33 | 180.0° | 1.4° |
| O7 | C30 | N6 | C35 | 5.1° | 178.6° |
| H39 | C31 | H40 | H41 | 120.0° | 120.0° |
| O8 | C32 | C33 | O4 | 177.1° | 179.9° |
| O8 | C32 | C33 | N6 | 134.0° | 109.9° |
| O8 | C32 | C33 | C34 | 111.1° | 9.0° |
| O8 | C32 | C33 | H42 | 10.2° | 129.6° |
| C32 | C33 | N6 | C34 | 118.7° | 120.1° |
| C32 | C33 | N6 | H42 | 123.3° | 120.7° |
| C32 | C33 | N6 | C35 | 95.6° | 109.7° |
| C32 | C33 | C34 | H42 | 121.5° | 120.6° |
| C32 | C33 | C34 | C37 | 87.9° | 121.9° |
| C32 | C33 | C34 | H43 | 31.5° | 2.6° |
| C32 | C33 | C34 | H44 | 152.8° | 118.9° |
| C32 | C33 | N6 | C30 | 79.8° | 70.3° |
| C33 | N6 | C35 | C30 | 175.7° | 180.0° |
| N6 | C33 | C34 | H42 | 118.6° | 119.2° |
| N6 | C33 | C34 | C37 | 32.0° | 1.7° |
| N6 | C33 | C34 | H43 | 151.4° | 117.5° |
| N6 | C33 | C34 | H44 | 87.3° | 121.0° |
| C33 | N6 | C35 | C37 | 5.2° | 18.5° |
| C33 | N6 | C35 | H45 | 124.7° | 138.1° |
| C33 | N6 | C35 | H46 | 114.2° | 100.9° |
| N6 | C33 | C32 | O4 | 43.1° | 70.2° |
| C35 | N6 | C33 | C34 | 23.1° | 10.4° |
| C35 | N6 | C33 | H42 | 141.1° | 129.6° |
| N6 | C35 | C37 | C34 | 14.9° | 18.9° |
| N6 | C35 | C37 | H45 | 119.5° | 119.6° |
| N6 | C35 | C37 | H46 | 119.5° | 119.5° |
| N6 | C35 | H45 | H46 | 121.5° | 120.9° |
| N6 | C35 | C37 | C36 | 137.8° | 99.9° |
| N6 | C35 | C37 | H50 | 101.0° | 137.8° |
| C33 | C34 | C37 | H43 | 119.3° | 119.3° |
| C33 | C34 | C37 | H44 | 119.3° | 119.2° |
| C33 | C34 | H43 | H44 | 121.9° | 121.5° |
| C33 | C34 | C37 | C35 | 28.8° | 12.4° |
| C33 | C34 | C37 | C36 | 152.1° | 106.5° |
| C33 | C34 | C37 | H50 | 86.9° | 131.3° |
| C34 | C33 | C32 | O4 | 71.8° | 170.9° |
| C34 | C33 | N6 | C30 | 161.6° | 169.6° |
| H42 | C33 | C34 | C37 | 150.6° | 117.5° |
| H42 | C33 | C34 | H43 | 90.0° | 123.2° |
| H42 | C33 | C34 | H44 | 31.3° | 1.7° |
| H42 | C33 | C32 | O4 | 166.9° | 50.3° |
| H42 | C33 | N6 | C30 | 43.6° | 50.3° |
| C37 | C34 | H43 | H44 | 122.0° | 121.5° |
| C34 | C37 | C35 | C36 | 122.9° | 118.9° |
| C34 | C37 | C35 | H50 | 115.9° | 118.9° |
| C34 | C37 | C35 | H45 | 104.6° | 138.5° |
| C34 | C37 | C35 | H46 | 134.4° | 100.6° |
| C34 | C37 | C36 | H50 | 121.0° | 122.2° |
| C34 | C37 | C36 | H47 | 180.0° | 60.0° |
| C34 | C37 | C36 | H48 | 60.0° | 180.0° |
| C34 | C37 | C36 | H49 | 60.0° | 60.0° |
| H43 | C34 | C37 | C35 | 148.1° | 106.9° |
| H43 | C34 | C37 | C36 | 88.5° | 134.2° |
| H43 | C34 | C37 | H50 | 32.5° | 12.0° |
| H44 | C34 | C37 | C35 | 90.5° | 131.6° |
| H44 | C34 | C37 | C36 | 32.8° | 12.8° |
| H44 | C34 | C37 | H50 | 153.8° | 109.4° |
| C37 | C35 | H45 | H46 | 121.5° | 120.8° |
| C35 | C37 | C36 | H50 | 121.0° | 122.3° |
| C35 | C37 | C36 | H47 | 62.0° | 55.5° |
| C35 | C37 | C36 | H48 | 178.0° | 64.5° |
| C35 | C37 | C36 | H49 | 58.0° | 175.5° |
| C37 | C35 | N6 | C30 | 179.1° | 161.5° |
| H45 | C35 | C37 | C36 | 18.3° | 19.7° |
| H45 | C35 | C37 | H50 | 139.5° | 102.6° |
| H45 | C35 | N6 | C30 | 59.6° | 41.8° |
| H46 | C35 | C37 | C36 | 102.7° | 140.5° |
| H46 | C35 | C37 | H50 | 18.5° | 18.3° |
| H46 | C35 | N6 | C30 | 61.4° | 79.1° |
| C37 | C36 | H47 | H48 | 120.0° | 120.0° |
| C37 | C36 | H47 | H49 | 120.0° | 120.0° |
| C37 | C36 | H48 | H49 | 120.0° | 120.0° |
| H47 | C36 | H48 | H49 | 120.0° | 120.0° |
| H47 | C36 | C37 | H50 | 59.0° | 177.8° |
| H48 | C36 | C37 | H50 | 60.9° | 57.7° |
| H49 | C36 | C37 | H50 | 179.1° | 62.3° |
