PRD_000213
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.49Å | 1.55Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | N1 | sing | 1.54Å | 1.49Å | |
| C2 | C3 | sing | 1.44Å | 1.57Å | |
| C2 | H2 | sing | 1.13Å | 1.10Å | |
| N1 | H3 | sing | 0.99Å | 1.00Å | |
| C3 | C4 | sing | 1.52Å | 1.56Å | |
| C3 | C5 | sing | 1.55Å | 1.55Å | |
| C3 | H4 | sing | 1.15Å | 1.10Å | |
| C4 | O3 | doub | 1.22Å | 6.06Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.49Å | 1.49Å | |
| N2 | H8 | sing | 0.95Å | 1.00Å | |
| C6 | C7 | sing | 1.50Å | 1.54Å | |
| C6 | C8 | sing | 1.51Å | 1.58Å | |
| C6 | H9 | sing | 1.12Å | 1.10Å | |
| C7 | O4 | doub | 1.22Å | 1.24Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | O5 | sing | 1.43Å | 1.44Å | |
| O5 | C12 | sing | 1.43Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C20 | sing | 1.53Å | 1.57Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | doub | 1.33Å | 1.35Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.47Å | 1.36Å | |
| C25 | C26 | doub | 1.33Å | 1.35Å | |
| C26 | C27 | sing | 1.54Å | 1.54Å | |
| C27 | N3 | sing | 1.40Å | 1.49Å | |
| C27 | C28 | sing | 1.61Å | 1.58Å | |
| C28 | C29 | sing | 1.51Å | 1.55Å | |
| C28 | C30 | sing | 1.47Å | 1.56Å | |
| C30 | O6 | doub | 1.26Å | 1.23Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.08Å | 1.08Å | |
| C26 | H37 | sing | 1.08Å | 1.08Å | |
| C27 | H38 | sing | 1.08Å | 1.10Å | |
| N3 | H39 | sing | 0.98Å | 1.00Å | |
| C28 | H40 | sing | 1.06Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| N4 | C31 | sing | 1.53Å | 1.49Å | |
| N4 | H44 | sing | 0.92Å | 1.00Å | |
| C31 | C32 | sing | 1.41Å | 1.54Å | |
| C31 | C33 | sing | 1.51Å | 1.56Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | O7 | doub | 1.21Å | 1.25Å | |
| C32 | O9 | sing | 1.34Å | 8.99Å | |
| C33 | C34 | sing | 1.54Å | 1.55Å | |
| C33 | H46 | sing | 1.10Å | 1.10Å | |
| C33 | H47 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.58Å | 1.56Å | |
| C34 | H48 | sing | 1.04Å | 1.10Å | |
| C34 | H49 | sing | 1.07Å | 1.10Å | |
| C35 | O8 | doub | 1.19Å | 1.24Å | |
| O9 | H50 | sing | 0.97Å | 0.00Å | |
| N5 | C36 | sing | 1.46Å | 1.49Å | |
| N5 | C37 | sing | 1.33Å | 1.47Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | H52 | sing | 1.09Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.54Å | 1.54Å | |
| C37 | C39 | doub | 1.41Å | 1.35Å | |
| C38 | O10 | doub | 1.18Å | 1.24Å | |
| C39 | C40 | sing | 1.51Å | 1.52Å | |
| C39 | H54 | sing | 1.08Å | 1.08Å | |
| C40 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H56 | sing | 1.09Å | 1.10Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| N1 | C38 | sing | 1.34Å | 1.35Å | |
| C4 | N2 | sing | 1.38Å | 1.35Å | |
| C30 | N4 | sing | 1.37Å | 1.35Å | |
| N3 | C7 | sing | 1.40Å | 1.35Å | |
| C35 | N5 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.7° | 120.0° |
| O1 | C1 | C2 | 119.8° | 120.0° |
| O2 | C1 | C2 | 118.4° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| C1 | C2 | N1 | 104.6° | 110.4° |
| C1 | C2 | C3 | 114.6° | 111.9° |
| C1 | C2 | H2 | 107.8° | 104.3° |
| N1 | C2 | C3 | 113.5° | 112.4° |
| N1 | C2 | H2 | 108.6° | 106.8° |
| C2 | N1 | H3 | 118.2° | 116.8° |
| C2 | N1 | C38 | 123.5° | 121.6° |
| C3 | C2 | H2 | 107.5° | 110.6° |
| C2 | C3 | C4 | 114.3° | 113.2° |
| C2 | C3 | C5 | 112.6° | 111.2° |
| C2 | C3 | H4 | 107.3° | 107.7° |
| H3 | N1 | C38 | 118.3° | 121.5° |
| C4 | C3 | C5 | 107.2° | 110.2° |
| C4 | C3 | H4 | 107.5° | 108.0° |
| C3 | C4 | O3 | 86.8° | 120.5° |
| C3 | C4 | N2 | 116.7° | 117.5° |
| C5 | C3 | H4 | 107.6° | 106.3° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| O3 | C4 | N2 | 80.0° | 121.7° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C6 | N2 | H8 | 117.9° | 117.8° |
| N2 | C6 | C7 | 110.3° | 109.2° |
| N2 | C6 | C8 | 113.7° | 112.6° |
| N2 | C6 | H9 | 105.4° | 113.4° |
| C6 | N2 | C4 | 124.1° | 115.5° |
| H8 | N2 | C4 | 117.9° | 126.6° |
| C7 | C6 | C8 | 116.9° | 106.5° |
| C7 | C6 | H9 | 104.8° | 105.1° |
| C6 | C7 | O4 | 119.1° | 117.6° |
| C6 | C7 | N3 | 118.2° | 121.7° |
| C8 | C6 | H9 | 104.5° | 109.6° |
| C6 | C8 | C9 | 111.8° | 109.5° |
| C6 | C8 | C10 | 116.8° | 109.4° |
| C6 | C8 | H10 | 106.0° | 109.5° |
| O4 | C7 | N3 | 122.7° | 120.7° |
| C9 | C8 | C10 | 108.9° | 109.5° |
| C9 | C8 | H10 | 106.3° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.4° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C10 | C8 | H10 | 106.3° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.4° |
| C8 | C10 | H16 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H16 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| C11 | O5 | C12 | 116.6° | 114.0° |
| O5 | C11 | H17 | 109.5° | 109.5° |
| O5 | C11 | H18 | 109.5° | 109.4° |
| O5 | C11 | H19 | 109.5° | 109.5° |
| O5 | C12 | C13 | 106.1° | 109.4° |
| O5 | C12 | C20 | 108.4° | 109.5° |
| O5 | C12 | H20 | 109.8° | 109.4° |
| C12 | C13 | C14 | 117.6° | 109.5° |
| C13 | C12 | C20 | 115.5° | 109.5° |
| C13 | C12 | H20 | 108.5° | 109.5° |
| C12 | C13 | H21 | 107.4° | 109.5° |
| C12 | C13 | H22 | 107.4° | 109.5° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | C19 | 120.3° | 120.0° |
| C14 | C13 | H21 | 107.4° | 109.5° |
| C14 | C13 | H22 | 107.4° | 109.5° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C15 | C14 | C19 | 119.2° | 120.0° |
| C14 | C15 | H23 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H23 | 119.9° | 120.0° |
| C15 | C16 | H24 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C17 | C16 | H24 | 120.0° | 120.0° |
| C16 | C17 | H25 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H25 | 119.9° | 120.0° |
| C17 | C18 | H26 | 120.0° | 120.0° |
| C18 | C19 | C14 | 120.3° | 120.0° |
| C19 | C18 | H26 | 120.0° | 120.0° |
| C18 | C19 | H27 | 119.9° | 120.0° |
| C14 | C19 | H27 | 119.8° | 120.0° |
| C12 | C20 | C21 | 113.0° | 109.5° |
| C12 | C20 | C22 | 112.5° | 109.5° |
| C20 | C12 | H20 | 108.4° | 109.5° |
| C12 | C20 | H28 | 107.9° | 109.5° |
| C21 | C20 | C22 | 106.8° | 109.5° |
| C21 | C20 | H28 | 108.1° | 109.4° |
| C20 | C21 | H29 | 109.5° | 109.4° |
| C20 | C21 | H30 | 109.5° | 109.5° |
| C20 | C21 | H31 | 109.4° | 109.5° |
| C20 | C22 | C23 | 129.7° | 120.0° |
| C22 | C20 | H28 | 108.3° | 109.5° |
| C20 | C22 | H32 | 115.2° | 120.0° |
| C22 | C23 | C24 | 119.5° | 120.0° |
| C22 | C23 | C25 | 117.4° | 120.0° |
| C23 | C22 | H32 | 115.1° | 120.0° |
| C24 | C23 | C25 | 123.1° | 120.0° |
| C23 | C24 | H33 | 109.5° | 109.5° |
| C23 | C24 | H34 | 109.4° | 109.5° |
| C23 | C24 | H35 | 109.5° | 109.5° |
| C23 | C25 | C26 | 129.3° | 120.0° |
| C23 | C25 | H36 | 115.3° | 120.0° |
| C25 | C26 | C27 | 126.6° | 120.0° |
| C26 | C25 | H36 | 115.3° | 120.0° |
| C25 | C26 | H37 | 116.7° | 120.0° |
| C26 | C27 | N3 | 117.2° | 113.6° |
| C26 | C27 | C28 | 114.6° | 112.3° |
| C27 | C26 | H37 | 116.7° | 120.0° |
| C26 | C27 | H38 | 104.5° | 107.8° |
| N3 | C27 | C28 | 109.9° | 108.4° |
| N3 | C27 | H38 | 105.0° | 110.3° |
| C27 | N3 | H39 | 118.3° | 120.7° |
| C27 | N3 | C7 | 123.4° | 125.0° |
| C27 | C28 | C29 | 116.2° | 107.2° |
| C27 | C28 | C30 | 111.4° | 111.6° |
| C28 | C27 | H38 | 104.2° | 104.0° |
| C27 | C28 | H40 | 105.6° | 102.2° |
| C29 | C28 | C30 | 111.1° | 113.9° |
| C29 | C28 | H40 | 105.9° | 110.6° |
| C28 | C29 | H41 | 109.5° | 109.5° |
| C28 | C29 | H42 | 109.5° | 109.4° |
| C28 | C29 | H43 | 109.5° | 109.5° |
| C28 | C30 | O6 | 121.3° | 122.3° |
| C30 | C28 | H40 | 105.8° | 110.7° |
| C28 | C30 | N4 | 115.4° | 119.7° |
| O6 | C30 | N4 | 123.2° | 117.7° |
| H17 | C11 | H18 | 109.4° | 109.4° |
| H17 | C11 | H19 | 109.5° | 109.6° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.4° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| H29 | C21 | H31 | 109.5° | 109.5° |
| H30 | C21 | H31 | 109.5° | 109.5° |
| H33 | C24 | H34 | 109.5° | 109.4° |
| H33 | C24 | H35 | 109.5° | 109.4° |
| H34 | C24 | H35 | 109.5° | 109.5° |
| H39 | N3 | C7 | 118.3° | 114.2° |
| H41 | C29 | H42 | 109.5° | 109.4° |
| H41 | C29 | H43 | 109.5° | 109.5° |
| H42 | C29 | H43 | 109.5° | 109.5° |
| C31 | N4 | H44 | 118.2° | 119.1° |
| N4 | C31 | C32 | 108.7° | 109.8° |
| N4 | C31 | C33 | 109.2° | 106.1° |
| N4 | C31 | H45 | 109.3° | 102.1° |
| C31 | N4 | C30 | 123.7° | 119.1° |
| H44 | N4 | C30 | 118.1° | 121.5° |
| C32 | C31 | C33 | 112.6° | 113.7° |
| C32 | C31 | H45 | 108.6° | 112.9° |
| C31 | C32 | O7 | 120.0° | 120.0° |
| C31 | C32 | O9 | 45.8° | 120.0° |
| C33 | C31 | H45 | 108.4° | 111.4° |
| C31 | C33 | C34 | 114.9° | 107.4° |
| C31 | C33 | H46 | 108.1° | 110.6° |
| C31 | C33 | H47 | 108.1° | 116.1° |
| O7 | C32 | O9 | 75.8° | 120.0° |
| C32 | O9 | H50 | 90.0° | 116.9° |
| C34 | C33 | H46 | 108.1° | 103.7° |
| C34 | C33 | H47 | 108.1° | 107.3° |
| C33 | C34 | C35 | 116.5° | 110.0° |
| C33 | C34 | H48 | 107.7° | 113.5° |
| C33 | C34 | H49 | 107.7° | 110.2° |
| H46 | C33 | H47 | 109.4° | 110.9° |
| C35 | C34 | H48 | 107.7° | 107.2° |
| C35 | C34 | H49 | 107.7° | 105.5° |
| C34 | C35 | O8 | 117.7° | 113.4° |
| C34 | C35 | N5 | 121.9° | 118.8° |
| H48 | C34 | H49 | 109.4° | 110.1° |
| O8 | C35 | N5 | 120.4° | 127.8° |
| C36 | N5 | C37 | 116.3° | 121.1° |
| N5 | C36 | H51 | 109.5° | 109.4° |
| N5 | C36 | H52 | 109.4° | 109.5° |
| N5 | C36 | H53 | 109.5° | 109.4° |
| C36 | N5 | C35 | 120.6° | 119.4° |
| N5 | C37 | C38 | 119.1° | 123.8° |
| N5 | C37 | C39 | 122.7° | 119.6° |
| C37 | N5 | C35 | 123.0° | 119.1° |
| H51 | C36 | H52 | 109.5° | 109.5° |
| H51 | C36 | H53 | 109.5° | 109.5° |
| H52 | C36 | H53 | 109.4° | 109.5° |
| C38 | C37 | C39 | 118.2° | 116.2° |
| C37 | C38 | O10 | 119.3° | 120.1° |
| C37 | C38 | N1 | 118.1° | 117.3° |
| C37 | C39 | C40 | 127.9° | 120.0° |
| C37 | C39 | H54 | 116.0° | 120.0° |
| O10 | C38 | N1 | 122.7° | 122.2° |
| C40 | C39 | H54 | 116.1° | 120.0° |
| C39 | C40 | H55 | 109.5° | 109.5° |
| C39 | C40 | H56 | 109.5° | 109.5° |
| C39 | C40 | H57 | 109.5° | 109.4° |
| H55 | C40 | H56 | 109.5° | 109.5° |
| H55 | C40 | H57 | 109.5° | 109.4° |
| H56 | C40 | H57 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.9° | 179.7° |
| O1 | C1 | O2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | N1 | 32.9° | 7.4° |
| O1 | C1 | C2 | C3 | 92.0° | 133.3° |
| O1 | C1 | C2 | H2 | 148.4° | 107.1° |
| O2 | C1 | C2 | N1 | 147.1° | 172.3° |
| O2 | C1 | C2 | C3 | 88.0° | 46.4° |
| O2 | C1 | C2 | H2 | 31.7° | 73.3° |
| C2 | C1 | O2 | H1 | 180.0° | 179.7° |
| C1 | C2 | N1 | C3 | 125.6° | 125.6° |
| C1 | C2 | N1 | H2 | 114.9° | 112.8° |
| C1 | C2 | C3 | H2 | 119.8° | 115.8° |
| C1 | C2 | N1 | H3 | 61.0° | 139.0° |
| C1 | C2 | C3 | C4 | 66.5° | 42.7° |
| C1 | C2 | C3 | C5 | 170.8° | 167.4° |
| C1 | C2 | C3 | H4 | 52.6° | 76.6° |
| C1 | C2 | N1 | C38 | 119.0° | 37.9° |
| N1 | C2 | C3 | H2 | 120.1° | 119.3° |
| C2 | N1 | H3 | C38 | 180.0° | 176.9° |
| N1 | C2 | C3 | C4 | 53.5° | 82.1° |
| N1 | C2 | C3 | C5 | 69.1° | 42.6° |
| N1 | C2 | C3 | H4 | 172.6° | 158.6° |
| C2 | N1 | C38 | C37 | 177.5° | 179.7° |
| C2 | N1 | C38 | O10 | 2.6° | 7.9° |
| C3 | C2 | N1 | H3 | 64.6° | 95.4° |
| C2 | C3 | C4 | C5 | 125.6° | 125.2° |
| C2 | C3 | C4 | H4 | 119.0° | 119.1° |
| C2 | C3 | C5 | H4 | 118.1° | 116.9° |
| C2 | C3 | C4 | O3 | 60.1° | 85.2° |
| C2 | C3 | C5 | H5 | 180.0° | 60.0° |
| C2 | C3 | C5 | H6 | 60.0° | 180.0° |
| C2 | C3 | C5 | H7 | 60.0° | 60.0° |
| C3 | C2 | N1 | C38 | 115.4° | 87.7° |
| C2 | C3 | C4 | N2 | 137.3° | 100.9° |
| H2 | C2 | N1 | H3 | 175.9° | 26.2° |
| H2 | C2 | C3 | C4 | 173.6° | 158.6° |
| H2 | C2 | C3 | C5 | 51.0° | 76.8° |
| H2 | C2 | C3 | H4 | 67.3° | 39.3° |
| H2 | C2 | N1 | C38 | 4.1° | 150.7° |
| H3 | N1 | C38 | C37 | 2.5° | 2.9° |
| H3 | N1 | C38 | O10 | 177.4° | 175.3° |
| C4 | C3 | C5 | H4 | 115.3° | 116.8° |
| C3 | C4 | O3 | N2 | 117.8° | 173.6° |
| C4 | C3 | C5 | H5 | 53.4° | 173.6° |
| C4 | C3 | C5 | H6 | 66.6° | 53.7° |
| C4 | C3 | C5 | H7 | 173.4° | 66.3° |
| C3 | C4 | N2 | C6 | 178.2° | 173.5° |
| C3 | C4 | N2 | H8 | 1.8° | 3.7° |
| C5 | C3 | C4 | O3 | 174.3° | 40.0° |
| C3 | C5 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | H5 | H7 | 120.0° | 120.1° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C3 | C4 | N2 | 97.2° | 133.9° |
| H4 | C3 | C4 | O3 | 58.9° | 155.7° |
| H4 | C3 | C5 | H5 | 61.9° | 56.8° |
| H4 | C3 | C5 | H6 | 178.1° | 63.1° |
| H4 | C3 | C5 | H7 | 58.1° | 176.9° |
| H4 | C3 | C4 | N2 | 18.2° | 18.2° |
| O3 | C4 | N2 | C6 | 97.0° | 0.4° |
| O3 | C4 | N2 | H8 | 83.0° | 177.5° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| C6 | N2 | H8 | C4 | 180.0° | 177.1° |
| N2 | C6 | C7 | C8 | 131.9° | 121.8° |
| N2 | C6 | C7 | H9 | 113.0° | 122.0° |
| N2 | C6 | C8 | H9 | 114.4° | 127.2° |
| N2 | C6 | C7 | O4 | 141.7° | 2.3° |
| N2 | C6 | C8 | C9 | 55.1° | 64.6° |
| N2 | C6 | C8 | C10 | 178.5° | 55.4° |
| N2 | C6 | C8 | H10 | 60.3° | 175.4° |
| N2 | C6 | C7 | N3 | 38.3° | 173.9° |
| H8 | N2 | C6 | C7 | 91.9° | 121.8° |
| H8 | N2 | C6 | C8 | 41.6° | 3.7° |
| H8 | N2 | C6 | H9 | 155.5° | 121.4° |
| C7 | C6 | C8 | H9 | 115.3° | 113.1° |
| C6 | C7 | O4 | N3 | 180.0° | 176.2° |
| C7 | C6 | C8 | C9 | 75.2° | 175.7° |
| C7 | C6 | C8 | C10 | 51.2° | 64.3° |
| C7 | C6 | C8 | H10 | 169.4° | 55.7° |
| C6 | C7 | N3 | C27 | 175.4° | 179.9° |
| C6 | C7 | N3 | H39 | 4.6° | 2.9° |
| C7 | C6 | N2 | C4 | 88.2° | 60.8° |
| C8 | C6 | C7 | O4 | 9.8° | 119.6° |
| C6 | C8 | C9 | C10 | 130.6° | 119.9° |
| C6 | C8 | C9 | H10 | 115.3° | 120.0° |
| C6 | C8 | C10 | H10 | 118.0° | 120.0° |
| C6 | C8 | C9 | H11 | 180.0° | 65.2° |
| C6 | C8 | C9 | H12 | 60.0° | 174.8° |
| C6 | C8 | C9 | H13 | 60.0° | 54.8° |
| C6 | C8 | C10 | H14 | 180.0° | 60.1° |
| C6 | C8 | C10 | H15 | 60.0° | 180.0° |
| C6 | C8 | C10 | H16 | 60.0° | 60.0° |
| C8 | C6 | N2 | C4 | 138.3° | 178.9° |
| C8 | C6 | C7 | N3 | 170.2° | 64.2° |
| H9 | C6 | C7 | O4 | 105.3° | 124.3° |
| H9 | C6 | C8 | C9 | 169.5° | 62.6° |
| H9 | C6 | C8 | C10 | 64.1° | 177.4° |
| H9 | C6 | C8 | H10 | 54.1° | 57.4° |
| H9 | C6 | N2 | C4 | 24.5° | 56.0° |
| H9 | C6 | C7 | N3 | 74.7° | 51.9° |
| O4 | C7 | N3 | C27 | 4.6° | 3.8° |
| O4 | C7 | N3 | H39 | 175.4° | 179.0° |
| C9 | C8 | C10 | H10 | 114.1° | 120.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| C8 | C9 | H11 | H13 | 120.0° | 120.0° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C9 | C8 | C10 | H14 | 52.2° | 180.0° |
| C9 | C8 | C10 | H15 | 67.8° | 60.0° |
| C9 | C8 | C10 | H16 | 172.1° | 60.0° |
| C10 | C8 | C9 | H11 | 49.4° | 54.8° |
| C10 | C8 | C9 | H12 | 169.4° | 65.2° |
| C10 | C8 | C9 | H13 | 70.6° | 174.8° |
| C8 | C10 | H14 | H15 | 120.0° | 119.9° |
| C8 | C10 | H14 | H16 | 120.0° | 120.0° |
| C8 | C10 | H15 | H16 | 120.0° | 120.0° |
| H10 | C8 | C9 | H11 | 64.7° | 174.8° |
| H10 | C8 | C9 | H12 | 55.3° | 54.8° |
| H10 | C8 | C9 | H13 | 175.3° | 65.2° |
| H10 | C8 | C10 | H14 | 62.0° | 60.0° |
| H10 | C8 | C10 | H15 | 178.0° | 60.0° |
| H10 | C8 | C10 | H16 | 58.0° | NaN° |
| H11 | C9 | H12 | H13 | 120.0° | 120.0° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| C11 | O5 | C12 | C13 | 89.7° | 131.7° |
| C11 | O5 | C12 | C20 | 145.6° | 108.2° |
| O5 | C11 | H17 | H18 | 120.0° | 119.9° |
| O5 | C11 | H17 | H19 | 120.0° | 120.0° |
| O5 | C11 | H18 | H19 | 120.0° | 120.0° |
| C11 | O5 | C12 | H20 | 27.3° | 11.8° |
| O5 | C12 | C13 | C20 | 120.1° | 120.0° |
| O5 | C12 | C13 | H20 | 117.9° | 119.9° |
| O5 | C12 | C13 | C14 | 81.5° | 65.0° |
| O5 | C12 | C20 | H20 | 119.2° | 120.0° |
| O5 | C12 | C20 | C21 | 55.8° | 59.1° |
| O5 | C12 | C20 | C22 | 176.8° | 60.9° |
| C12 | O5 | C11 | H17 | 180.0° | 54.5° |
| C12 | O5 | C11 | H18 | 60.0° | 174.4° |
| C12 | O5 | C11 | H19 | 60.0° | 65.6° |
| O5 | C12 | C13 | H21 | 39.7° | 55.0° |
| O5 | C12 | C13 | H22 | 157.4° | 175.0° |
| O5 | C12 | C20 | H28 | 63.7° | 179.1° |
| C12 | C13 | C14 | H21 | 121.2° | 120.0° |
| C12 | C13 | C14 | H22 | 121.2° | 120.0° |
| C12 | C13 | C14 | C15 | 70.2° | 90.0° |
| C12 | C13 | C14 | C19 | 110.3° | 90.3° |
| C13 | C12 | C20 | H20 | 121.9° | 120.0° |
| C13 | C12 | C20 | C21 | 174.6° | 60.9° |
| C13 | C12 | C20 | C22 | 64.3° | 179.1° |
| C12 | C13 | H21 | H22 | 116.3° | 120.0° |
| C13 | C12 | C20 | H28 | 55.1° | 59.1° |
| C13 | C14 | C15 | C19 | 179.5° | 179.8° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C13 | C14 | C19 | C18 | 179.6° | 179.8° |
| C14 | C13 | C12 | C20 | 158.4° | 175.0° |
| C14 | C13 | C12 | H20 | 36.5° | 55.0° |
| C14 | C13 | H21 | H22 | 116.3° | 120.0° |
| C13 | C14 | C15 | H23 | 0.5° | 0.0° |
| C13 | C14 | C19 | H27 | 0.5° | 0.0° |
| C14 | C15 | C16 | H23 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.4° |
| C15 | C14 | C13 | H21 | 168.7° | 30.0° |
| C15 | C14 | C13 | H22 | 51.0° | 150.0° |
| C14 | C15 | C16 | H24 | 179.9° | 180.0° |
| C15 | C14 | C19 | H27 | 179.9° | 179.7° |
| C15 | C16 | C17 | H24 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.2° |
| C15 | C16 | C17 | H25 | 179.8° | 180.0° |
| C16 | C17 | C18 | H25 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C17 | C16 | C15 | H23 | 179.9° | 180.0° |
| C16 | C17 | C18 | H26 | 180.0° | 180.0° |
| C17 | C18 | C19 | H26 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.1° | 0.4° |
| C18 | C17 | C16 | H24 | 179.8° | 180.0° |
| C17 | C18 | C19 | H27 | 180.0° | 179.8° |
| C18 | C19 | C14 | H27 | 180.0° | 179.8° |
| C19 | C18 | C17 | H25 | 179.9° | 179.8° |
| C19 | C14 | C13 | H21 | 10.8° | 149.7° |
| C19 | C14 | C13 | H22 | 128.5° | 29.8° |
| C19 | C14 | C15 | H23 | 180.0° | 179.7° |
| C14 | C19 | C18 | H26 | 179.9° | 179.7° |
| C12 | C20 | C21 | C22 | 124.3° | 120.0° |
| C12 | C20 | C21 | H28 | 119.4° | 120.0° |
| C12 | C20 | C22 | H28 | 119.2° | 120.0° |
| C12 | C20 | C22 | C23 | 157.6° | 113.1° |
| C20 | C12 | C13 | H21 | 80.5° | 65.0° |
| C20 | C12 | C13 | H22 | 37.2° | 55.0° |
| C12 | C20 | C21 | H29 | 180.0° | 60.0° |
| C12 | C20 | C21 | H30 | 60.0° | 179.9° |
| C12 | C20 | C21 | H31 | 60.0° | 60.0° |
| C12 | C20 | C22 | H32 | 22.4° | 67.0° |
| C21 | C20 | C22 | H28 | 116.2° | 119.9° |
| C21 | C20 | C22 | C23 | 77.9° | 126.9° |
| C21 | C20 | C12 | H20 | 63.4° | 179.1° |
| C20 | C21 | H29 | H30 | 120.0° | 120.0° |
| C20 | C21 | H29 | H31 | 120.0° | 120.0° |
| C20 | C21 | H30 | H31 | 120.0° | 120.0° |
| C21 | C20 | C22 | H32 | 102.1° | 53.1° |
| C20 | C22 | C23 | H32 | 180.0° | 179.9° |
| C20 | C22 | C23 | C24 | 0.8° | 2.5° |
| C20 | C22 | C23 | C25 | 179.4° | 177.4° |
| C22 | C20 | C12 | H20 | 57.6° | 59.1° |
| C22 | C20 | C21 | H29 | 55.7° | 60.0° |
| C22 | C20 | C21 | H30 | 175.8° | 60.0° |
| C22 | C20 | C21 | H31 | 64.3° | 180.0° |
| C22 | C23 | C24 | C25 | 178.5° | 180.0° |
| C22 | C23 | C25 | C26 | 112.2° | 180.0° |
| C23 | C22 | C20 | H28 | 38.4° | 7.0° |
| C22 | C23 | C24 | H33 | 180.0° | 85.9° |
| C22 | C23 | C24 | H34 | 60.0° | 154.1° |
| C22 | C23 | C24 | H35 | 60.0° | 34.1° |
| C22 | C23 | C25 | H36 | 67.8° | 0.0° |
| C24 | C23 | C25 | C26 | 66.4° | 0.0° |
| C24 | C23 | C22 | H32 | 179.2° | 177.5° |
| C23 | C24 | H33 | H34 | 120.0° | 120.0° |
| C23 | C24 | H33 | H35 | 120.0° | 120.0° |
| C23 | C24 | H34 | H35 | 120.0° | 120.0° |
| C24 | C23 | C25 | H36 | 113.6° | 180.0° |
| C23 | C25 | C26 | H36 | 180.0° | 180.0° |
| C23 | C25 | C26 | C27 | 178.6° | 179.9° |
| C25 | C23 | C22 | H32 | 0.6° | 2.5° |
| C25 | C23 | C24 | H33 | 1.5° | 94.1° |
| C25 | C23 | C24 | H34 | 118.5° | 25.9° |
| C25 | C23 | C24 | H35 | 121.5° | 145.9° |
| C23 | C25 | C26 | H37 | 1.4° | 0.0° |
| C25 | C26 | C27 | H37 | 180.0° | 179.9° |
| C25 | C26 | C27 | N3 | 93.8° | 115.0° |
| C25 | C26 | C27 | C28 | 135.3° | 121.5° |
| C25 | C26 | C27 | H38 | 21.9° | 7.6° |
| C26 | C27 | N3 | C28 | 133.1° | 125.6° |
| C26 | C27 | N3 | H38 | 115.4° | 121.2° |
| C26 | C27 | C28 | H38 | 113.6° | 116.3° |
| C26 | C27 | C28 | C29 | 66.7° | 99.2° |
| C26 | C27 | C28 | C30 | 164.8° | 26.2° |
| C27 | C26 | C25 | H36 | 1.4° | 0.0° |
| C26 | C27 | N3 | H39 | 63.7° | 150.1° |
| C26 | C27 | C28 | H40 | 50.3° | 144.5° |
| C26 | C27 | N3 | C7 | 116.3° | 26.9° |
| N3 | C27 | C28 | H38 | 112.0° | 117.4° |
| N3 | C27 | C28 | C29 | 158.9° | 27.2° |
| N3 | C27 | C28 | C30 | 30.4° | 152.5° |
| N3 | C27 | C26 | H37 | 86.2° | 65.1° |
| C27 | N3 | H39 | C7 | 180.0° | 177.3° |
| N3 | C27 | C28 | H40 | 84.1° | 89.2° |
| C27 | C28 | C29 | C30 | 128.7° | 124.0° |
| C27 | C28 | C29 | H40 | 116.8° | 110.6° |
| C27 | C28 | C30 | H40 | 114.3° | 113.1° |
| C27 | C28 | C30 | O6 | 52.6° | 42.0° |
| C28 | C27 | C26 | H37 | 44.7° | 58.4° |
| C28 | C27 | N3 | H39 | 69.3° | 84.3° |
| C27 | C28 | C29 | H41 | 180.0° | 60.1° |
| C27 | C28 | C29 | H42 | 60.0° | 180.0° |
| C27 | C28 | C29 | H43 | 60.0° | 60.0° |
| C27 | C28 | C30 | N4 | 130.7° | 145.1° |
| C28 | C27 | N3 | C7 | 110.7° | 98.7° |
| C29 | C28 | C30 | H40 | 114.5° | 125.4° |
| C29 | C28 | C30 | O6 | 78.6° | 163.6° |
| C29 | C28 | C27 | H38 | 46.8° | 144.6° |
| C28 | C29 | H41 | H42 | 120.0° | 119.9° |
| C28 | C29 | H41 | H43 | 120.0° | 120.0° |
| C28 | C29 | H42 | H43 | 120.0° | 120.0° |
| C29 | C28 | C30 | N4 | 98.1° | 23.5° |
| C28 | C30 | O6 | N4 | 176.4° | 173.0° |
| C30 | C28 | C27 | H38 | 81.7° | 90.1° |
| C30 | C28 | C29 | H41 | 51.3° | 176.0° |
| C30 | C28 | C29 | H42 | 68.7° | 56.0° |
| C30 | C28 | C29 | H43 | 171.3° | 64.0° |
| C28 | C30 | N4 | C31 | 178.4° | 161.2° |
| C28 | C30 | N4 | H44 | 1.6° | 23.9° |
| O6 | C30 | C28 | H40 | 166.9° | 71.1° |
| O6 | C30 | N4 | C31 | 5.0° | 25.6° |
| O6 | C30 | N4 | H44 | 175.0° | 149.3° |
| H17 | C11 | H18 | H19 | 120.0° | 120.1° |
| H20 | C12 | C13 | H21 | 157.6° | 175.0° |
| H20 | C12 | C13 | H22 | 84.7° | 65.1° |
| H20 | C12 | C20 | H28 | 177.1° | 61.0° |
| H23 | C15 | C16 | H24 | 0.1° | 0.0° |
| H24 | C16 | C17 | H25 | 0.2° | 0.0° |
| H25 | C17 | C18 | H26 | 0.1° | 0.0° |
| H26 | C18 | C19 | H27 | 0.1° | 0.1° |
| H28 | C20 | C21 | H29 | 60.6° | 180.0° |
| H28 | C20 | C21 | H30 | 59.4° | 59.9° |
| H28 | C20 | C21 | H31 | 179.4° | 60.0° |
| H28 | C20 | C22 | H32 | 141.6° | 173.0° |
| H29 | C21 | H30 | H31 | 120.0° | 120.1° |
| H33 | C24 | H34 | H35 | 120.0° | 119.9° |
| H36 | C25 | C26 | H37 | 178.6° | 179.9° |
| H37 | C26 | C27 | H38 | 158.1° | 172.3° |
| H38 | C27 | N3 | H39 | 179.2° | 28.9° |
| H38 | C27 | C28 | H40 | 163.9° | 28.2° |
| H38 | C27 | N3 | C7 | 0.8° | 148.1° |
| H40 | C28 | C29 | H41 | 63.2° | 50.6° |
| H40 | C28 | C29 | H42 | 176.8° | 69.4° |
| H40 | C28 | C29 | H43 | 56.9° | 170.6° |
| H40 | C28 | C30 | N4 | 16.4° | 101.8° |
| H41 | C29 | H42 | H43 | 120.0° | 120.1° |
| C31 | N4 | H44 | C30 | 180.0° | 174.9° |
| N4 | C31 | C32 | C33 | 121.1° | 118.6° |
| N4 | C31 | C32 | H45 | 118.8° | 113.3° |
| N4 | C31 | C33 | H45 | 119.0° | 110.4° |
| N4 | C31 | C32 | O7 | 25.9° | 20.0° |
| N4 | C31 | C32 | O9 | 9.0° | 160.0° |
| N4 | C31 | C33 | C34 | 88.0° | 111.5° |
| N4 | C31 | C33 | H46 | 32.8° | 136.0° |
| N4 | C31 | C33 | H47 | 151.2° | 8.5° |
| H44 | N4 | C31 | C32 | 54.8° | 106.9° |
| H44 | N4 | C31 | C33 | 68.4° | 129.9° |
| H44 | N4 | C31 | H45 | 173.1° | 13.2° |
| C32 | C31 | C33 | H45 | 120.2° | 128.9° |
| C31 | C32 | O7 | O9 | 12.4° | 179.9° |
| C32 | C31 | C33 | C34 | 32.8° | 127.7° |
| C32 | C31 | C33 | H46 | 153.6° | 15.2° |
| C32 | C31 | C33 | H47 | 88.0° | 112.3° |
| C31 | C32 | O9 | H50 | 90.0° | 180.0° |
| C32 | C31 | N4 | C30 | 125.2° | 68.2° |
| C33 | C31 | C32 | O7 | 95.3° | 98.7° |
| C33 | C31 | C32 | O9 | 112.1° | 81.4° |
| C31 | C33 | C34 | H46 | 120.8° | 117.1° |
| C31 | C33 | C34 | H47 | 120.8° | 125.4° |
| C31 | C33 | H46 | H47 | 117.5° | 130.3° |
| C31 | C33 | C34 | C35 | 116.0° | 90.9° |
| C31 | C33 | C34 | H48 | 123.0° | 29.2° |
| C31 | C33 | C34 | H49 | 5.0° | 153.2° |
| C33 | C31 | N4 | C30 | 111.6° | 55.0° |
| H45 | C31 | C32 | O7 | 144.6° | 133.2° |
| H45 | C31 | C32 | O9 | 127.8° | 46.7° |
| H45 | C31 | C33 | C34 | 153.0° | 1.2° |
| H45 | C31 | C33 | H46 | 86.2° | 113.7° |
| H45 | C31 | C33 | H47 | 32.2° | 118.8° |
| H45 | C31 | N4 | C30 | 6.8° | 171.8° |
| O7 | C32 | O9 | H50 | 90.0° | 0.1° |
| C34 | C33 | H46 | H47 | 117.5° | 114.9° |
| C33 | C34 | C35 | H48 | 121.0° | 123.8° |
| C33 | C34 | C35 | H49 | 121.0° | 118.8° |
| C33 | C34 | H48 | H49 | 116.8° | 124.1° |
| C33 | C34 | C35 | O8 | 77.9° | 4.9° |
| C33 | C34 | C35 | N5 | 101.9° | 173.5° |
| H46 | C33 | C34 | C35 | 4.8° | 152.0° |
| H46 | C33 | C34 | H48 | 116.2° | 88.0° |
| H46 | C33 | C34 | H49 | 125.9° | 36.0° |
| H47 | C33 | C34 | C35 | 123.2° | 34.5° |
| H47 | C33 | C34 | H48 | 2.2° | 154.6° |
| H47 | C33 | C34 | H49 | 115.8° | 81.4° |
| C35 | C34 | H48 | H49 | 116.8° | 114.3° |
| C34 | C35 | O8 | N5 | 179.8° | 178.2° |
| C34 | C35 | N5 | C36 | 3.1° | 20.4° |
| C34 | C35 | N5 | C37 | 179.7° | 166.4° |
| H48 | C34 | C35 | O8 | 161.1° | 118.9° |
| H48 | C34 | C35 | N5 | 19.2° | 62.7° |
| H49 | C34 | C35 | O8 | 43.1° | 123.7° |
| H49 | C34 | C35 | N5 | 137.1° | 54.7° |
| O8 | C35 | N5 | C36 | 176.7° | 161.5° |
| O8 | C35 | N5 | C37 | 0.0° | 11.7° |
| C36 | N5 | C37 | C35 | 176.8° | 173.1° |
| N5 | C36 | H51 | H52 | 120.0° | 120.0° |
| N5 | C36 | H51 | H53 | 120.0° | 119.9° |
| N5 | C36 | H52 | H53 | 120.0° | 120.0° |
| C36 | N5 | C37 | C38 | 96.3° | 151.4° |
| C36 | N5 | C37 | C39 | 82.4° | 21.2° |
| C37 | N5 | C36 | H51 | 180.0° | 158.1° |
| C37 | N5 | C36 | H52 | 60.0° | 38.0° |
| C37 | N5 | C36 | H53 | 60.0° | 81.9° |
| N5 | C37 | C38 | C39 | 178.7° | 172.8° |
| N5 | C37 | C38 | O10 | 147.7° | 25.1° |
| N5 | C37 | C39 | C40 | 1.0° | 8.1° |
| N5 | C37 | C39 | H54 | 179.0° | 171.9° |
| N5 | C37 | C38 | N1 | 32.2° | 162.3° |
| H51 | C36 | H52 | H53 | 120.0° | 120.0° |
| H51 | C36 | N5 | C35 | 3.1° | 28.8° |
| H52 | C36 | N5 | C35 | 123.2° | 148.9° |
| H53 | C36 | N5 | C35 | 116.9° | 91.1° |
| C37 | C38 | O10 | N1 | 179.9° | 172.2° |
| C38 | C37 | C39 | C40 | 177.7° | 178.8° |
| C38 | C37 | C39 | H54 | 2.3° | 1.2° |
| C38 | C37 | N5 | C35 | 80.5° | 35.5° |
| C39 | C37 | C38 | O10 | 31.0° | 162.1° |
| C37 | C39 | C40 | H54 | 180.0° | 180.0° |
| C37 | C39 | C40 | H55 | 180.0° | 174.6° |
| C37 | C39 | C40 | H56 | 60.0° | 54.5° |
| C37 | C39 | C40 | H57 | 60.0° | 65.5° |
| C39 | C37 | C38 | N1 | 149.1° | 10.5° |
| C39 | C37 | N5 | C35 | 100.8° | 151.9° |
| C39 | C40 | H55 | H56 | 120.0° | 120.0° |
| C39 | C40 | H55 | H57 | 120.0° | 119.9° |
| C39 | C40 | H56 | H57 | 120.0° | 120.0° |
| H54 | C39 | C40 | H55 | 0.0° | 5.4° |
| H54 | C39 | C40 | H56 | 120.0° | 125.5° |
| H54 | C39 | C40 | H57 | 120.0° | 114.5° |
| H55 | C40 | H56 | H57 | 120.0° | 120.0° |
