PRD_002397
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.51Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 59.61Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C3 | H6 | sing | 1.09Å | 0.00Å | |
| C4 | N2 | sing | 1.46Å | 0.00Å | |
| C4 | H7 | sing | 1.09Å | 0.00Å | |
| C4 | H8 | sing | 1.09Å | 0.00Å | |
| N2 | C5 | sing | 1.37Å | 0.00Å | |
| N2 | H9 | sing | 0.97Å | 0.00Å | |
| C5 | N3 | sing | 1.33Å | 0.00Å | |
| C5 | N4 | doub | 1.33Å | 0.00Å | |
| N3 | H10 | sing | 0.97Å | 0.00Å | |
| N3 | H11 | sing | 0.97Å | 0.00Å | |
| N4 | H12 | sing | 0.97Å | 0.00Å | |
| N4 | H13 | sing | 0.97Å | 0.00Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| N5 | C7 | sing | 1.48Å | 1.46Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C12 | sing | 1.50Å | 1.53Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | N6 | sing | 1.46Å | 1.46Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| N6 | C11 | sing | 1.37Å | 1.34Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| C11 | N7 | sing | 1.33Å | 1.33Å | |
| C11 | N8 | doub | 1.33Å | 1.32Å | |
| N7 | H23 | sing | 0.97Å | 1.00Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N8 | H25 | sing | 0.97Å | 1.00Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| N9 | C13 | sing | 1.48Å | 1.45Å | |
| N9 | H27 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.50Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.24Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| N10 | C19 | sing | 1.47Å | 1.45Å | |
| N10 | H38 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.50Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | O4 | doub | 1.21Å | 1.24Å | |
| C21 | S1 | sing | 1.81Å | 1.81Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| S1 | H42 | sing | 1.35Å | 1.30Å | |
| N11 | C22 | sing | 1.46Å | 1.46Å | |
| N11 | C26 | sing | 1.46Å | 1.47Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H43 | sing | 1.10Å | 1.10Å | |
| C23 | O5 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.54Å | 1.51Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.54Å | 1.52Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| N12 | C27 | sing | 1.48Å | 1.49Å | |
| N12 | H50 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | O6 | doub | 1.21Å | 1.23Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | C31 | sing | 1.53Å | 1.52Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H56 | sing | 1.09Å | 1.10Å | |
| C31 | H57 | sing | 1.09Å | 1.10Å | |
| C31 | H58 | sing | 1.09Å | 1.10Å | |
| N13 | C32 | sing | 1.46Å | 1.47Å | |
| N13 | C36 | sing | 1.47Å | 1.47Å | |
| C32 | C33 | sing | 1.51Å | 1.54Å | |
| C32 | C34 | sing | 1.54Å | 1.54Å | |
| C32 | H59 | sing | 1.09Å | 1.10Å | |
| C33 | O7 | doub | 1.21Å | 1.21Å | |
| C34 | C35 | sing | 1.54Å | 1.50Å | |
| C34 | H60 | sing | 1.09Å | 1.10Å | |
| C34 | H61 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | H62 | sing | 1.09Å | 1.10Å | |
| C35 | H63 | sing | 1.09Å | 1.10Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C36 | H65 | sing | 1.09Å | 1.10Å | |
| N14 | C37 | sing | 1.47Å | 1.49Å | |
| N14 | H66 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.50Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C37 | H67 | sing | 1.09Å | 1.10Å | |
| C38 | O8 | doub | 1.21Å | 1.24Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | O9 | doub | 1.21Å | 1.25Å | |
| C41 | O10 | sing | 1.34Å | 1.26Å | |
| O10 | H72 | sing | 0.97Å | 0.95Å | |
| N1 | C38 | sing | 1.37Å | 1.34Å | |
| C6 | N5 | sing | 1.36Å | 1.34Å | |
| C12 | N9 | sing | 1.36Å | 1.35Å | |
| C14 | N10 | sing | 1.36Å | 1.34Å | |
| C20 | N11 | sing | 1.35Å | 1.35Å | |
| C23 | N12 | sing | 1.36Å | 1.34Å | |
| C28 | N13 | sing | 1.35Å | 1.35Å | |
| C33 | N14 | sing | 1.36Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 119.2° | 122.3° |
| N1 | C1 | C2 | 110.3° | 109.7° |
| N1 | C1 | C6 | 111.3° | 108.4° |
| N1 | C1 | H2 | 108.7° | 109.7° |
| C1 | N1 | C38 | 121.6° | 115.5° |
| H1 | N1 | C38 | 119.2° | 122.2° |
| C2 | C1 | C6 | 110.9° | 109.6° |
| C2 | C1 | H2 | 107.7° | 109.6° |
| C1 | C2 | C3 | 115.2° | 109.4° |
| C1 | C2 | H3 | 108.0° | 109.5° |
| C1 | C2 | H4 | 108.0° | 109.5° |
| C6 | C1 | H2 | 107.8° | 109.7° |
| C1 | C6 | O1 | 120.4° | 120.5° |
| C1 | C6 | N5 | 117.5° | 118.8° |
| C3 | C2 | H3 | 108.0° | 109.5° |
| C3 | C2 | H4 | 108.0° | 109.4° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C2 | C3 | H5 | 90.0° | 109.5° |
| C2 | C3 | H6 | 90.0° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| C4 | C3 | H5 | 90.0° | 109.5° |
| C4 | C3 | H6 | 90.0° | 109.5° |
| C3 | C4 | N2 | 90.0° | 109.5° |
| C3 | C4 | H7 | 90.0° | 109.5° |
| C3 | C4 | H8 | 90.0° | 109.5° |
| H5 | C3 | H6 | 90.0° | 109.5° |
| N2 | C4 | H7 | 90.0° | 109.5° |
| N2 | C4 | H8 | 90.0° | 109.4° |
| C4 | N2 | C5 | 90.0° | 120.0° |
| C4 | N2 | H9 | 90.0° | 120.0° |
| H7 | C4 | H8 | 90.0° | 109.5° |
| C5 | N2 | H9 | 90.0° | 120.0° |
| N2 | C5 | N3 | 90.0° | 120.0° |
| N2 | C5 | N4 | 90.0° | 120.0° |
| N3 | C5 | N4 | 90.0° | 120.0° |
| C5 | N3 | H10 | 90.0° | 120.0° |
| C5 | N3 | H11 | 90.0° | 120.0° |
| C5 | N4 | H12 | 90.0° | 120.0° |
| C5 | N4 | H13 | 90.0° | 120.0° |
| H10 | N3 | H11 | 90.0° | 120.0° |
| H12 | N4 | H13 | 90.0° | 120.0° |
| O1 | C6 | N5 | 122.1° | 120.6° |
| C7 | N5 | H14 | 118.5° | 121.8° |
| N5 | C7 | C8 | 109.7° | 109.5° |
| N5 | C7 | C12 | 111.7° | 109.1° |
| N5 | C7 | H15 | 109.1° | 109.6° |
| C7 | N5 | C6 | 123.0° | 116.4° |
| H14 | N5 | C6 | 118.5° | 121.8° |
| C8 | C7 | C12 | 110.0° | 109.5° |
| C8 | C7 | H15 | 108.2° | 109.5° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C7 | C8 | H16 | 108.3° | 109.5° |
| C7 | C8 | H17 | 108.3° | 109.5° |
| C12 | C7 | H15 | 108.1° | 109.6° |
| C7 | C12 | O2 | 119.5° | 119.2° |
| C7 | C12 | N9 | 117.1° | 121.6° |
| C9 | C8 | H16 | 108.3° | 109.4° |
| C9 | C8 | H17 | 108.3° | 109.4° |
| C8 | C9 | C10 | 113.1° | 109.5° |
| C8 | C9 | H18 | 108.6° | 109.4° |
| C8 | C9 | H19 | 108.5° | 109.4° |
| H16 | C8 | H17 | 109.4° | 109.5° |
| C10 | C9 | H18 | 108.5° | 109.5° |
| C10 | C9 | H19 | 108.6° | 109.5° |
| C9 | C10 | N6 | 111.4° | 109.5° |
| C9 | C10 | H20 | 109.0° | 109.5° |
| C9 | C10 | H21 | 109.0° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| N6 | C10 | H20 | 109.0° | 109.5° |
| N6 | C10 | H21 | 109.0° | 109.4° |
| C10 | N6 | C11 | 125.0° | 120.0° |
| C10 | N6 | H22 | 117.5° | 120.0° |
| H20 | C10 | H21 | 109.5° | 109.4° |
| C11 | N6 | H22 | 117.5° | 120.0° |
| N6 | C11 | N7 | 120.5° | 120.0° |
| N6 | C11 | N8 | 119.5° | 120.0° |
| N7 | C11 | N8 | 119.9° | 120.0° |
| C11 | N7 | H23 | 120.0° | 119.9° |
| C11 | N7 | H24 | 120.0° | 120.0° |
| C11 | N8 | H25 | 120.0° | 120.0° |
| C11 | N8 | H26 | 120.0° | 120.0° |
| H23 | N7 | H24 | 120.0° | 120.1° |
| H25 | N8 | H26 | 120.0° | 120.0° |
| O2 | C12 | N9 | 123.3° | 119.2° |
| C13 | N9 | H27 | 118.8° | 122.9° |
| N9 | C13 | C14 | 109.4° | 109.6° |
| N9 | C13 | C15 | 109.3° | 109.4° |
| N9 | C13 | H28 | 109.5° | 109.4° |
| C13 | N9 | C12 | 122.3° | 114.2° |
| H27 | N9 | C12 | 118.8° | 122.9° |
| C14 | C13 | C15 | 111.8° | 109.5° |
| C14 | C13 | H28 | 108.4° | 109.5° |
| C13 | C14 | O3 | 122.1° | 119.4° |
| C13 | C14 | N10 | 114.2° | 121.3° |
| C15 | C13 | H28 | 108.4° | 109.4° |
| C13 | C15 | C16 | 114.9° | 109.4° |
| C13 | C15 | H29 | 108.1° | 109.5° |
| C13 | C15 | H30 | 108.1° | 109.5° |
| O3 | C14 | N10 | 123.7° | 119.3° |
| C16 | C15 | H29 | 108.1° | 109.5° |
| C16 | C15 | H30 | 108.1° | 109.5° |
| C15 | C16 | C17 | 112.0° | 109.5° |
| C15 | C16 | C18 | 110.5° | 109.5° |
| C15 | C16 | H31 | 107.4° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.4° |
| C17 | C16 | C18 | 111.8° | 109.5° |
| C17 | C16 | H31 | 107.4° | 109.4° |
| C16 | C17 | H32 | 109.5° | 109.4° |
| C16 | C17 | H33 | 109.5° | 109.5° |
| C16 | C17 | H34 | 109.5° | 109.5° |
| C18 | C16 | H31 | 107.5° | 109.5° |
| C16 | C18 | H35 | 109.5° | 109.5° |
| C16 | C18 | H36 | 109.4° | 109.5° |
| C16 | C18 | H37 | 109.5° | 109.5° |
| H32 | C17 | H33 | 109.4° | 109.5° |
| H32 | C17 | H34 | 109.5° | 109.5° |
| H33 | C17 | H34 | 109.4° | 109.5° |
| H35 | C18 | H36 | 109.5° | 109.5° |
| H35 | C18 | H37 | 109.4° | 109.5° |
| H36 | C18 | H37 | 109.5° | 109.5° |
| C19 | N10 | H38 | 118.4° | 122.3° |
| N10 | C19 | C20 | 111.3° | 109.7° |
| N10 | C19 | C21 | 110.8° | 109.4° |
| N10 | C19 | H39 | 109.5° | 109.4° |
| C19 | N10 | C14 | 123.2° | 115.4° |
| H38 | N10 | C14 | 118.4° | 122.3° |
| C20 | C19 | C21 | 108.1° | 109.4° |
| C20 | C19 | H39 | 108.5° | 109.5° |
| C19 | C20 | O4 | 120.0° | 120.4° |
| C19 | C20 | N11 | 118.5° | 119.3° |
| C21 | C19 | H39 | 108.6° | 109.4° |
| C19 | C21 | S1 | 113.0° | 109.4° |
| C19 | C21 | H40 | 108.6° | 109.5° |
| C19 | C21 | H41 | 108.6° | 109.5° |
| O4 | C20 | N11 | 121.5° | 120.3° |
| S1 | C21 | H40 | 108.6° | 109.5° |
| S1 | C21 | H41 | 108.6° | 109.4° |
| C21 | S1 | H42 | 102.0° | 103.0° |
| H40 | C21 | H41 | 109.4° | 109.5° |
| C22 | N11 | C26 | 112.5° | 109.5° |
| N11 | C22 | C23 | 113.5° | 111.0° |
| N11 | C22 | C24 | 104.1° | 108.1° |
| N11 | C22 | H43 | 110.2° | 109.1° |
| C22 | N11 | C20 | 121.3° | 125.5° |
| N11 | C26 | C25 | 103.8° | 107.1° |
| N11 | C26 | H48 | 110.9° | 109.9° |
| N11 | C26 | H49 | 110.8° | 109.9° |
| C26 | N11 | C20 | 126.2° | 124.9° |
| C23 | C22 | C24 | 110.6° | 109.8° |
| C23 | C22 | H43 | 109.2° | 109.4° |
| C22 | C23 | O5 | 117.5° | 120.3° |
| C22 | C23 | N12 | 118.1° | 119.5° |
| C24 | C22 | H43 | 109.1° | 109.5° |
| C22 | C24 | C25 | 103.9° | 106.0° |
| C22 | C24 | H44 | 110.8° | 110.2° |
| C22 | C24 | H45 | 110.8° | 110.1° |
| O5 | C23 | N12 | 124.4° | 120.2° |
| C25 | C24 | H44 | 110.8° | 110.1° |
| C25 | C24 | H45 | 110.8° | 110.2° |
| C24 | C25 | C26 | 106.7° | 104.8° |
| C24 | C25 | H46 | 110.2° | 110.4° |
| C24 | C25 | H47 | 110.1° | 110.4° |
| H44 | C24 | H45 | 109.5° | 110.1° |
| C26 | C25 | H46 | 110.2° | 110.4° |
| C26 | C25 | H47 | 110.2° | 110.4° |
| C25 | C26 | H48 | 110.8° | 109.9° |
| C25 | C26 | H49 | 110.9° | 109.9° |
| H46 | C25 | H47 | 109.5° | 110.4° |
| H48 | C26 | H49 | 109.5° | 110.0° |
| C27 | N12 | H50 | 118.4° | 121.7° |
| N12 | C27 | C28 | 108.4° | 110.0° |
| N12 | C27 | C29 | 110.9° | 109.4° |
| N12 | C27 | H51 | 108.5° | 109.4° |
| C27 | N12 | C23 | 123.2° | 116.5° |
| H50 | N12 | C23 | 118.4° | 121.8° |
| C28 | C27 | C29 | 112.8° | 109.4° |
| C28 | C27 | H51 | 108.1° | 109.4° |
| C27 | C28 | O6 | 119.9° | 120.0° |
| C27 | C28 | N13 | 119.3° | 119.9° |
| C29 | C27 | H51 | 108.0° | 109.3° |
| C27 | C29 | C30 | 113.2° | 109.4° |
| C27 | C29 | C31 | 109.9° | 109.4° |
| C27 | C29 | H52 | 107.2° | 109.4° |
| O6 | C28 | N13 | 120.8° | 120.0° |
| C30 | C29 | C31 | 111.4° | 109.5° |
| C30 | C29 | H52 | 107.4° | 109.5° |
| C29 | C30 | H53 | 109.5° | 109.5° |
| C29 | C30 | H54 | 109.5° | 109.5° |
| C29 | C30 | H55 | 109.5° | 109.5° |
| C31 | C29 | H52 | 107.3° | 109.5° |
| C29 | C31 | H56 | 109.5° | 109.5° |
| C29 | C31 | H57 | 109.4° | 109.4° |
| C29 | C31 | H58 | 109.5° | 109.4° |
| H53 | C30 | H54 | 109.5° | 109.4° |
| H53 | C30 | H55 | 109.5° | 109.5° |
| H54 | C30 | H55 | 109.5° | 109.4° |
| H56 | C31 | H57 | 109.5° | 109.5° |
| H56 | C31 | H58 | 109.5° | 109.6° |
| H57 | C31 | H58 | 109.5° | 109.4° |
| C32 | N13 | C36 | 113.7° | 108.3° |
| N13 | C32 | C33 | 113.5° | 111.4° |
| N13 | C32 | C34 | 104.7° | 107.3° |
| N13 | C32 | H59 | 109.2° | 109.7° |
| C32 | N13 | C28 | 120.9° | 126.7° |
| N13 | C36 | C35 | 103.8° | 108.5° |
| N13 | C36 | H64 | 110.9° | 109.6° |
| N13 | C36 | H65 | 110.9° | 109.6° |
| C36 | N13 | C28 | 125.3° | 124.9° |
| C33 | C32 | C34 | 112.9° | 109.6° |
| C33 | C32 | H59 | 108.2° | 109.0° |
| C32 | C33 | O7 | 117.2° | 119.9° |
| C32 | C33 | N14 | 119.0° | 120.3° |
| C34 | C32 | H59 | 108.1° | 109.9° |
| C32 | C34 | C35 | 105.6° | 105.0° |
| C32 | C34 | H60 | 110.4° | 110.4° |
| C32 | C34 | H61 | 110.4° | 110.4° |
| O7 | C33 | N14 | 123.7° | 119.8° |
| C35 | C34 | H60 | 110.5° | 110.4° |
| C35 | C34 | H61 | 110.5° | 110.3° |
| C34 | C35 | C36 | 109.1° | 105.8° |
| C34 | C35 | H62 | 109.6° | 110.2° |
| C34 | C35 | H63 | 109.6° | 110.2° |
| H60 | C34 | H61 | 109.5° | 110.3° |
| C36 | C35 | H62 | 109.6° | 110.1° |
| C36 | C35 | H63 | 109.6° | 110.2° |
| C35 | C36 | H64 | 110.9° | 109.7° |
| C35 | C36 | H65 | 110.9° | 109.7° |
| H62 | C35 | H63 | 109.5° | 110.3° |
| H64 | C36 | H65 | 109.5° | 109.6° |
| C37 | N14 | H66 | 117.6° | 121.3° |
| N14 | C37 | C38 | 109.6° | 109.8° |
| N14 | C37 | C39 | 111.0° | 109.4° |
| N14 | C37 | H67 | 109.2° | 109.4° |
| C37 | N14 | C33 | 124.7° | 117.3° |
| H66 | N14 | C33 | 117.6° | 121.4° |
| C38 | C37 | C39 | 109.6° | 109.3° |
| C38 | C37 | H67 | 108.7° | 109.5° |
| C37 | C38 | O8 | 120.7° | 120.9° |
| C37 | C38 | N1 | 116.1° | 118.2° |
| C39 | C37 | H67 | 108.7° | 109.4° |
| C37 | C39 | C40 | 113.9° | 109.5° |
| C37 | C39 | H68 | 108.3° | 109.5° |
| C37 | C39 | H69 | 108.4° | 109.5° |
| O8 | C38 | N1 | 123.2° | 120.8° |
| C40 | C39 | H68 | 108.4° | 109.5° |
| C40 | C39 | H69 | 108.4° | 109.5° |
| C39 | C40 | C41 | 114.2° | 109.4° |
| C39 | C40 | H70 | 108.3° | 109.5° |
| C39 | C40 | H71 | 108.3° | 109.4° |
| H68 | C39 | H69 | 109.4° | 109.4° |
| C41 | C40 | H70 | 108.3° | 109.5° |
| C41 | C40 | H71 | 108.3° | 109.5° |
| C40 | C41 | O9 | 118.7° | 120.0° |
| C40 | C41 | O10 | 118.5° | 120.0° |
| H70 | C40 | H71 | 109.4° | 109.5° |
| O9 | C41 | O10 | 122.8° | 120.0° |
| C41 | O10 | H72 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C38 | 180.0° | 179.8° |
| N1 | C1 | C2 | C6 | 123.8° | 118.9° |
| N1 | C1 | C2 | H2 | 118.5° | 120.6° |
| N1 | C1 | C6 | H2 | 119.1° | 119.8° |
| N1 | C1 | C2 | C3 | 107.7° | 65.0° |
| N1 | C1 | C2 | H3 | 13.2° | 175.0° |
| N1 | C1 | C2 | H4 | 131.5° | 54.9° |
| N1 | C1 | C6 | O1 | 162.6° | 10.2° |
| C1 | N1 | C38 | C37 | 173.9° | 177.5° |
| C1 | N1 | C38 | O8 | 8.3° | 2.6° |
| N1 | C1 | C6 | N5 | 17.4° | 169.8° |
| H1 | N1 | C1 | C2 | 18.8° | 78.7° |
| H1 | N1 | C1 | C6 | 104.8° | 41.0° |
| H1 | N1 | C1 | H2 | 136.7° | 160.8° |
| H1 | N1 | C38 | C37 | 6.1° | 2.3° |
| H1 | N1 | C38 | O8 | 171.7° | 177.6° |
| C2 | C1 | C6 | H2 | 117.6° | 120.4° |
| C1 | C2 | C3 | H3 | 120.8° | 120.0° |
| C1 | C2 | C3 | H4 | 120.8° | 119.9° |
| C1 | C2 | H3 | H4 | 117.4° | 120.0° |
| C1 | C2 | C3 | C4 | 90.0° | 179.9° |
| C1 | C2 | C3 | H5 | 90.0° | 60.0° |
| C1 | C2 | C3 | H6 | 90.0° | 60.0° |
| C2 | C1 | C6 | O1 | 74.2° | 109.5° |
| C2 | C1 | N1 | C38 | 161.2° | 101.1° |
| C2 | C1 | C6 | N5 | 105.9° | 70.5° |
| C6 | C1 | C2 | C3 | 16.2° | 176.0° |
| C6 | C1 | C2 | H3 | 137.0° | 56.0° |
| C6 | C1 | C2 | H4 | 104.7° | 64.0° |
| C1 | C6 | O1 | N5 | 179.9° | 180.0° |
| C1 | C6 | N5 | C7 | 175.7° | 178.6° |
| C1 | C6 | N5 | H14 | 4.3° | 1.4° |
| C6 | C1 | N1 | C38 | 75.2° | 139.2° |
| H2 | C1 | C2 | C3 | 133.8° | 55.6° |
| H2 | C1 | C2 | H3 | 105.3° | 64.4° |
| H2 | C1 | C2 | H4 | 13.0° | 175.5° |
| H2 | C1 | C6 | O1 | 43.5° | 130.0° |
| H2 | C1 | N1 | C38 | 43.4° | 19.4° |
| H2 | C1 | C6 | N5 | 136.5° | 49.9° |
| C3 | C2 | H3 | H4 | 117.4° | 120.0° |
| C2 | C3 | C4 | H5 | 90.0° | 120.0° |
| C2 | C3 | C4 | H6 | 90.0° | 120.0° |
| C2 | C3 | H5 | H6 | 90.0° | 120.0° |
| C2 | C3 | C4 | N2 | 90.0° | 180.0° |
| C2 | C3 | C4 | H7 | 90.0° | 60.0° |
| C2 | C3 | C4 | H8 | 90.0° | 60.0° |
| H3 | C2 | C3 | C4 | 90.0° | 60.0° |
| H3 | C2 | C3 | H5 | 90.0° | 180.0° |
| H3 | C2 | C3 | H6 | 90.0° | 60.0° |
| H4 | C2 | C3 | C4 | 90.0° | 60.0° |
| H4 | C2 | C3 | H5 | 90.0° | 60.0° |
| H4 | C2 | C3 | H6 | 90.0° | 180.0° |
| C4 | C3 | H5 | H6 | 90.0° | 120.0° |
| C3 | C4 | N2 | H7 | 90.0° | 120.0° |
| C3 | C4 | N2 | H8 | 90.0° | 120.0° |
| C3 | C4 | H7 | H8 | 90.0° | 120.0° |
| C3 | C4 | N2 | C5 | 90.0° | 179.9° |
| C3 | C4 | N2 | H9 | 90.0° | 0.1° |
| H5 | C3 | C4 | N2 | 90.0° | 60.0° |
| H5 | C3 | C4 | H7 | 90.0° | 180.0° |
| H5 | C3 | C4 | H8 | 90.0° | 60.0° |
| H6 | C3 | C4 | N2 | 90.0° | 60.0° |
| H6 | C3 | C4 | H7 | 90.0° | 60.0° |
| H6 | C3 | C4 | H8 | 90.0° | 180.0° |
| N2 | C4 | H7 | H8 | 90.0° | 119.9° |
| C4 | N2 | C5 | H9 | 90.0° | 179.9° |
| C4 | N2 | C5 | N3 | 90.0° | 0.1° |
| C4 | N2 | C5 | N4 | 90.0° | 180.0° |
| H7 | C4 | N2 | C5 | 90.0° | 59.9° |
| H7 | C4 | N2 | H9 | 90.0° | 119.9° |
| H8 | C4 | N2 | C5 | 90.0° | 60.0° |
| H8 | C4 | N2 | H9 | 90.0° | 120.1° |
| N2 | C5 | N3 | N4 | 90.0° | 179.9° |
| N2 | C5 | N3 | H10 | 90.0° | 0.0° |
| N2 | C5 | N3 | H11 | 90.0° | 180.0° |
| N2 | C5 | N4 | H12 | 90.0° | 180.0° |
| N2 | C5 | N4 | H13 | 90.0° | 0.0° |
| H9 | N2 | C5 | N3 | 90.0° | 179.9° |
| H9 | N2 | C5 | N4 | 90.0° | 0.1° |
| C5 | N3 | H10 | H11 | 90.0° | 180.0° |
| N3 | C5 | N4 | H12 | 90.0° | 0.0° |
| N3 | C5 | N4 | H13 | 90.0° | 180.0° |
| N4 | C5 | N3 | H10 | 90.0° | 180.0° |
| N4 | C5 | N3 | H11 | 90.0° | 0.0° |
| C5 | N4 | H12 | H13 | 90.0° | 180.0° |
| O1 | C6 | N5 | C7 | 4.4° | 1.3° |
| O1 | C6 | N5 | H14 | 175.6° | 178.6° |
| C7 | N5 | H14 | C6 | 180.0° | 180.0° |
| N5 | C7 | C8 | C12 | 123.3° | 119.7° |
| N5 | C7 | C8 | H15 | 118.9° | 120.1° |
| N5 | C7 | C12 | H15 | 120.0° | 120.0° |
| N5 | C7 | C8 | C9 | 175.9° | 179.8° |
| N5 | C7 | C8 | H16 | 63.4° | 60.3° |
| N5 | C7 | C8 | H17 | 55.2° | 59.8° |
| N5 | C7 | C12 | O2 | 147.1° | 64.9° |
| N5 | C7 | C12 | N9 | 35.1° | 115.2° |
| H14 | N5 | C7 | C8 | 3.1° | 175.8° |
| H14 | N5 | C7 | C12 | 119.2° | 55.8° |
| H14 | N5 | C7 | H15 | 121.4° | 64.1° |
| C8 | C7 | C12 | H15 | 117.9° | 120.1° |
| C7 | C8 | C9 | H16 | 120.7° | 120.0° |
| C7 | C8 | C9 | H17 | 120.7° | 120.1° |
| C7 | C8 | H16 | H17 | 117.9° | 120.1° |
| C7 | C8 | C9 | C10 | 170.4° | 175.9° |
| C7 | C8 | C9 | H18 | 69.1° | 55.9° |
| C7 | C8 | C9 | H19 | 49.9° | 64.1° |
| C8 | C7 | C12 | O2 | 90.8° | 175.2° |
| C8 | C7 | N5 | C6 | 176.9° | 4.3° |
| C8 | C7 | C12 | N9 | 87.0° | 4.7° |
| C12 | C7 | C8 | C9 | 60.9° | 60.6° |
| C12 | C7 | C8 | H16 | 59.9° | 59.4° |
| C12 | C7 | C8 | H17 | 178.4° | 179.4° |
| C7 | C12 | O2 | N9 | 177.7° | 180.0° |
| C7 | C12 | N9 | C13 | 176.0° | 177.1° |
| C7 | C12 | N9 | H27 | 4.0° | 2.9° |
| C12 | C7 | N5 | C6 | 60.8° | 124.2° |
| H15 | C7 | C8 | C9 | 57.0° | 59.6° |
| H15 | C7 | C8 | H16 | 177.7° | 179.6° |
| H15 | C7 | C8 | H17 | 63.7° | 60.4° |
| H15 | C7 | C12 | O2 | 27.1° | 55.1° |
| H15 | C7 | N5 | C6 | 58.6° | 115.8° |
| H15 | C7 | C12 | N9 | 155.0° | 124.9° |
| C9 | C8 | H16 | H17 | 117.8° | 119.9° |
| C8 | C9 | C10 | H18 | 120.6° | 119.9° |
| C8 | C9 | C10 | H19 | 120.5° | 120.0° |
| C8 | C9 | H18 | H19 | 118.4° | 119.9° |
| C8 | C9 | C10 | N6 | 86.0° | 180.0° |
| C8 | C9 | C10 | H20 | 153.6° | 60.0° |
| C8 | C9 | C10 | H21 | 34.2° | 60.0° |
| H16 | C8 | C9 | C10 | 49.7° | 64.1° |
| H16 | C8 | C9 | H18 | 170.2° | 175.9° |
| H16 | C8 | C9 | H19 | 70.9° | 55.9° |
| H17 | C8 | C9 | C10 | 68.9° | 55.8° |
| H17 | C8 | C9 | H18 | 51.6° | 64.2° |
| H17 | C8 | C9 | H19 | 170.6° | 175.9° |
| C10 | C9 | H18 | H19 | 118.4° | 120.1° |
| C9 | C10 | N6 | H20 | 120.3° | 120.0° |
| C9 | C10 | N6 | H21 | 120.3° | 120.1° |
| C9 | C10 | H20 | H21 | 119.1° | 120.1° |
| C9 | C10 | N6 | C11 | 133.6° | 180.0° |
| C9 | C10 | N6 | H22 | 46.4° | 0.1° |
| H18 | C9 | C10 | N6 | 34.5° | 60.1° |
| H18 | C9 | C10 | H20 | 85.8° | 179.9° |
| H18 | C9 | C10 | H21 | 154.8° | 59.9° |
| H19 | C9 | C10 | N6 | 153.4° | 60.0° |
| H19 | C9 | C10 | H20 | 33.1° | 60.0° |
| H19 | C9 | C10 | H21 | 86.3° | 180.0° |
| N6 | C10 | H20 | H21 | 119.1° | 119.9° |
| C10 | N6 | C11 | H22 | 180.0° | 180.0° |
| C10 | N6 | C11 | N7 | 1.9° | 0.0° |
| C10 | N6 | C11 | N8 | 176.4° | 180.0° |
| H20 | C10 | N6 | C11 | 106.1° | 60.0° |
| H20 | C10 | N6 | H22 | 73.9° | 120.1° |
| H21 | C10 | N6 | C11 | 13.3° | 59.9° |
| H21 | C10 | N6 | H22 | 166.7° | 120.0° |
| N6 | C11 | N7 | N8 | 178.3° | 180.0° |
| N6 | C11 | N7 | H23 | 178.3° | 0.0° |
| N6 | C11 | N7 | H24 | 1.7° | 180.0° |
| N6 | C11 | N8 | H25 | 178.3° | 0.0° |
| N6 | C11 | N8 | H26 | 1.6° | 180.0° |
| H22 | N6 | C11 | N7 | 178.0° | 180.0° |
| H22 | N6 | C11 | N8 | 3.6° | 0.0° |
| C11 | N7 | H23 | H24 | 180.0° | 180.0° |
| N7 | C11 | N8 | H25 | 0.0° | 180.0° |
| N7 | C11 | N8 | H26 | 180.0° | 0.0° |
| N8 | C11 | N7 | H23 | 0.0° | 180.0° |
| N8 | C11 | N7 | H24 | 180.0° | 0.0° |
| C11 | N8 | H25 | H26 | 179.9° | 180.0° |
| O2 | C12 | N9 | C13 | 6.2° | 2.9° |
| O2 | C12 | N9 | H27 | 173.8° | 177.1° |
| C13 | N9 | H27 | C12 | 180.0° | 179.9° |
| N9 | C13 | C14 | C15 | 121.2° | 120.0° |
| N9 | C13 | C14 | H28 | 119.3° | 120.1° |
| N9 | C13 | C15 | H28 | 119.2° | 119.9° |
| N9 | C13 | C14 | O3 | 113.0° | 66.0° |
| N9 | C13 | C15 | C16 | 60.1° | 164.6° |
| N9 | C13 | C15 | H29 | 60.7° | 44.6° |
| N9 | C13 | C15 | H30 | 179.1° | 75.4° |
| N9 | C13 | C14 | N10 | 68.9° | 114.0° |
| H27 | N9 | C13 | C14 | 93.3° | 23.9° |
| H27 | N9 | C13 | C15 | 29.5° | 144.0° |
| H27 | N9 | C13 | H28 | 148.0° | 96.2° |
| C14 | C13 | C15 | H28 | 119.5° | 120.0° |
| C13 | C14 | O3 | N10 | 177.9° | 180.0° |
| C14 | C13 | C15 | C16 | 178.6° | 75.2° |
| C14 | C13 | C15 | H29 | 60.6° | 164.7° |
| C14 | C13 | C15 | H30 | 57.8° | 44.7° |
| C13 | C14 | N10 | C19 | 177.0° | 174.8° |
| C13 | C14 | N10 | H38 | 3.0° | 5.3° |
| C14 | C13 | N9 | C12 | 86.7° | 156.1° |
| C15 | C13 | C14 | O3 | 8.2° | 174.0° |
| C13 | C15 | C16 | H29 | 120.8° | 120.1° |
| C13 | C15 | C16 | H30 | 120.8° | 120.0° |
| C13 | C15 | H29 | H30 | 117.5° | 120.0° |
| C13 | C15 | C16 | C17 | 178.0° | 174.4° |
| C13 | C15 | C16 | C18 | 56.7° | 65.6° |
| C13 | C15 | C16 | H31 | 60.3° | 54.4° |
| C15 | C13 | N9 | C12 | 150.6° | 36.1° |
| C15 | C13 | C14 | N10 | 169.9° | 6.0° |
| H28 | C13 | C14 | O3 | 127.7° | 54.0° |
| H28 | C13 | C15 | C16 | 59.1° | 44.7° |
| H28 | C13 | C15 | H29 | 179.9° | 75.3° |
| H28 | C13 | C15 | H30 | 61.7° | 164.7° |
| H28 | C13 | N9 | C12 | 32.0° | 83.8° |
| H28 | C13 | C14 | N10 | 50.5° | 125.9° |
| O3 | C14 | N10 | C19 | 4.9° | 5.2° |
| O3 | C14 | N10 | H38 | 175.1° | 174.8° |
| C16 | C15 | H29 | H30 | 117.5° | 120.0° |
| C15 | C16 | C17 | C18 | 124.7° | 120.0° |
| C15 | C16 | C17 | H31 | 117.7° | 120.0° |
| C15 | C16 | C18 | H31 | 116.9° | 120.0° |
| C15 | C16 | C17 | H32 | 180.0° | 60.0° |
| C15 | C16 | C17 | H33 | 60.0° | 180.0° |
| C15 | C16 | C17 | H34 | 60.0° | 59.9° |
| C15 | C16 | C18 | H35 | 180.0° | 59.8° |
| C15 | C16 | C18 | H36 | 60.0° | 60.2° |
| C15 | C16 | C18 | H37 | 60.0° | 179.8° |
| H29 | C15 | C16 | C17 | 57.2° | 54.3° |
| H29 | C15 | C16 | C18 | 177.4° | 174.3° |
| H29 | C15 | C16 | H31 | 60.5° | 65.6° |
| H30 | C15 | C16 | C17 | 61.2° | 65.7° |
| H30 | C15 | C16 | C18 | 64.2° | 54.4° |
| H30 | C15 | C16 | H31 | 178.9° | 174.4° |
| C17 | C16 | C18 | H31 | 117.6° | 120.0° |
| C16 | C17 | H32 | H33 | 120.0° | 120.0° |
| C16 | C17 | H32 | H34 | 120.0° | 120.0° |
| C16 | C17 | H33 | H34 | 120.0° | 120.0° |
| C17 | C16 | C18 | H35 | 54.5° | 60.2° |
| C17 | C16 | C18 | H36 | 65.5° | 179.8° |
| C17 | C16 | C18 | H37 | 174.5° | 59.8° |
| C18 | C16 | C17 | H32 | 55.4° | 60.0° |
| C18 | C16 | C17 | H33 | 175.4° | 60.0° |
| C18 | C16 | C17 | H34 | 64.7° | 180.0° |
| C16 | C18 | H35 | H36 | 120.0° | 120.0° |
| C16 | C18 | H35 | H37 | 120.0° | 120.0° |
| C16 | C18 | H36 | H37 | 120.0° | 120.0° |
| H31 | C16 | C17 | H32 | 62.3° | 180.0° |
| H31 | C16 | C17 | H33 | 57.7° | 60.0° |
| H31 | C16 | C17 | H34 | 177.7° | 60.0° |
| H31 | C16 | C18 | H35 | 63.1° | 179.8° |
| H31 | C16 | C18 | H36 | 176.9° | 59.8° |
| H31 | C16 | C18 | H37 | 56.8° | 60.2° |
| H32 | C17 | H33 | H34 | 120.0° | 120.0° |
| H35 | C18 | H36 | H37 | 120.0° | 120.0° |
| C19 | N10 | H38 | C14 | 180.0° | 180.0° |
| N10 | C19 | C20 | C21 | 121.9° | 120.0° |
| N10 | C19 | C20 | H39 | 120.6° | 120.1° |
| N10 | C19 | C21 | H39 | 120.3° | 119.9° |
| N10 | C19 | C20 | O4 | 63.2° | 33.0° |
| N10 | C19 | C21 | S1 | 177.3° | 176.4° |
| N10 | C19 | C21 | H40 | 56.8° | 56.4° |
| N10 | C19 | C21 | H41 | 62.1° | 63.7° |
| N10 | C19 | C20 | N11 | 117.7° | 147.0° |
| H38 | N10 | C19 | C20 | 129.4° | 52.5° |
| H38 | N10 | C19 | C21 | 9.1° | 172.5° |
| H38 | N10 | C19 | H39 | 110.6° | 67.6° |
| C20 | C19 | C21 | H39 | 117.5° | 119.9° |
| C19 | C20 | O4 | N11 | 179.1° | 180.0° |
| C20 | C19 | C21 | S1 | 55.1° | 56.2° |
| C20 | C19 | C21 | H40 | 65.4° | 63.8° |
| C20 | C19 | C21 | H41 | 175.7° | 176.1° |
| C19 | C20 | N11 | C22 | 173.9° | 170.3° |
| C19 | C20 | N11 | C26 | 6.9° | 9.6° |
| C20 | C19 | N10 | C14 | 50.6° | 127.5° |
| C21 | C19 | C20 | O4 | 58.7° | 87.0° |
| C19 | C21 | S1 | H40 | 120.5° | 120.0° |
| C19 | C21 | S1 | H41 | 120.5° | 119.9° |
| C19 | C21 | H40 | H41 | 118.4° | 120.0° |
| C19 | C21 | S1 | H42 | 180.0° | 180.0° |
| C21 | C19 | N10 | C14 | 171.0° | 7.4° |
| C21 | C19 | C20 | N11 | 120.5° | 92.9° |
| H39 | C19 | C20 | O4 | 176.2° | 153.1° |
| H39 | C19 | C21 | S1 | 62.4° | 63.7° |
| H39 | C19 | C21 | H40 | 177.1° | 176.3° |
| H39 | C19 | C21 | H41 | 58.2° | 56.2° |
| H39 | C19 | N10 | C14 | 69.3° | 112.4° |
| H39 | C19 | C20 | N11 | 2.9° | 26.9° |
| O4 | C20 | N11 | C22 | 5.2° | 9.7° |
| O4 | C20 | N11 | C26 | 174.0° | 170.4° |
| S1 | C21 | H40 | H41 | 118.4° | 120.0° |
| H40 | C21 | S1 | H42 | 59.5° | 60.0° |
| H41 | C21 | S1 | H42 | 59.5° | 60.1° |
| C22 | N11 | C26 | C20 | 179.3° | 180.0° |
| N11 | C22 | C23 | C24 | 116.6° | 119.4° |
| N11 | C22 | C23 | H43 | 123.3° | 120.4° |
| N11 | C22 | C24 | H43 | 117.6° | 118.7° |
| N11 | C22 | C23 | O5 | 166.6° | 63.3° |
| N11 | C22 | C24 | C25 | 26.2° | 4.4° |
| N11 | C22 | C24 | H44 | 145.3° | 123.6° |
| N11 | C22 | C24 | H45 | 93.0° | 114.7° |
| C22 | N11 | C26 | C25 | 5.5° | 19.3° |
| C22 | N11 | C26 | H48 | 113.5° | 100.0° |
| C22 | N11 | C26 | H49 | 124.6° | 138.7° |
| N11 | C22 | C23 | N12 | 12.4° | 116.7° |
| C26 | N11 | C22 | C23 | 107.3° | 129.7° |
| C26 | N11 | C22 | C24 | 13.0° | 9.3° |
| C26 | N11 | C22 | H43 | 129.9° | 109.7° |
| N11 | C26 | C25 | C24 | 22.4° | 21.4° |
| N11 | C26 | C25 | H48 | 119.1° | 119.3° |
| N11 | C26 | C25 | H49 | 119.1° | 119.4° |
| N11 | C26 | C25 | H46 | 97.1° | 97.5° |
| N11 | C26 | C25 | H47 | 142.0° | 140.3° |
| N11 | C26 | H48 | H49 | 122.6° | 121.2° |
| C23 | C22 | C24 | H43 | 120.1° | 120.1° |
| C22 | C23 | O5 | N12 | 178.9° | 180.0° |
| C23 | C22 | C24 | C25 | 96.1° | 116.8° |
| C23 | C22 | C24 | H44 | 23.0° | 2.4° |
| C23 | C22 | C24 | H45 | 144.8° | 124.1° |
| C22 | C23 | N12 | C27 | 170.5° | 171.7° |
| C22 | C23 | N12 | H50 | 9.5° | 8.3° |
| C23 | C22 | N11 | C20 | 72.0° | 50.3° |
| C24 | C22 | C23 | O5 | 76.8° | 56.1° |
| C22 | C24 | C25 | H44 | 119.1° | 119.2° |
| C22 | C24 | C25 | H45 | 119.1° | 119.2° |
| C22 | C24 | H44 | H45 | 122.5° | 121.7° |
| C22 | C24 | C25 | C26 | 30.3° | 15.5° |
| C22 | C24 | C25 | H46 | 89.2° | 103.3° |
| C22 | C24 | C25 | H47 | 149.9° | 134.4° |
| C24 | C22 | N11 | C20 | 167.7° | 170.8° |
| C24 | C22 | C23 | N12 | 104.2° | 123.9° |
| H43 | C22 | C23 | O5 | 43.3° | 176.3° |
| H43 | C22 | C24 | C25 | 143.8° | 123.2° |
| H43 | C22 | C24 | H44 | 97.1° | 117.7° |
| H43 | C22 | C24 | H45 | 24.7° | 4.0° |
| H43 | C22 | N11 | C20 | 50.8° | 70.3° |
| H43 | C22 | C23 | N12 | 135.7° | 3.8° |
| O5 | C23 | N12 | C27 | 8.4° | 8.4° |
| O5 | C23 | N12 | H50 | 171.6° | 171.6° |
| C25 | C24 | H44 | H45 | 122.6° | 121.7° |
| C24 | C25 | C26 | H46 | 119.6° | 118.8° |
| C24 | C25 | C26 | H47 | 119.5° | 118.9° |
| C24 | C25 | H46 | H47 | 121.3° | 122.3° |
| C24 | C25 | C26 | H48 | 96.7° | 98.0° |
| C24 | C25 | C26 | H49 | 141.5° | 140.8° |
| H44 | C24 | C25 | C26 | 149.4° | 134.7° |
| H44 | C24 | C25 | H46 | 29.9° | 15.8° |
| H44 | C24 | C25 | H47 | 91.0° | 106.4° |
| H45 | C24 | C25 | C26 | 88.8° | 103.6° |
| H45 | C24 | C25 | H46 | 151.7° | 137.5° |
| H45 | C24 | C25 | H47 | 30.8° | 15.2° |
| C26 | C25 | H46 | H47 | 121.3° | 122.3° |
| C25 | C26 | H48 | H49 | 122.6° | 121.2° |
| C25 | C26 | N11 | C20 | 173.7° | 160.7° |
| H46 | C25 | C26 | H48 | 143.8° | 143.2° |
| H46 | C25 | C26 | H49 | 21.9° | 21.9° |
| H47 | C25 | C26 | H48 | 22.9° | 20.9° |
| H47 | C25 | C26 | H49 | 99.0° | 100.3° |
| H48 | C26 | N11 | C20 | 67.2° | 80.0° |
| H49 | C26 | N11 | C20 | 54.6° | 41.3° |
| C27 | N12 | H50 | C23 | 180.0° | 180.0° |
| N12 | C27 | C28 | C29 | 123.2° | 120.1° |
| N12 | C27 | C28 | H51 | 117.5° | 120.2° |
| N12 | C27 | C29 | H51 | 118.8° | 119.8° |
| N12 | C27 | C28 | O6 | 63.3° | 20.6° |
| N12 | C27 | C29 | C30 | 168.2° | 51.5° |
| N12 | C27 | C29 | C31 | 66.4° | 171.5° |
| N12 | C27 | C29 | H52 | 50.0° | 68.5° |
| N12 | C27 | C28 | N13 | 116.7° | 159.3° |
| H50 | N12 | C27 | C28 | 88.3° | 23.2° |
| H50 | N12 | C27 | C29 | 36.0° | 143.3° |
| H50 | N12 | C27 | H51 | 154.5° | 97.0° |
| C28 | C27 | C29 | H51 | 119.4° | 119.7° |
| C27 | C28 | O6 | N13 | 180.0° | 179.9° |
| C28 | C27 | C29 | C30 | 46.4° | 68.9° |
| C28 | C27 | C29 | C31 | 171.8° | 51.0° |
| C28 | C27 | C29 | H52 | 71.9° | 171.0° |
| C27 | C28 | N13 | C32 | 173.2° | 176.7° |
| C27 | C28 | N13 | C36 | 4.1° | 2.3° |
| C28 | C27 | N12 | C23 | 91.7° | 156.8° |
| C29 | C27 | C28 | O6 | 59.9° | 99.5° |
| C27 | C29 | C30 | C31 | 124.6° | 119.9° |
| C27 | C29 | C30 | H52 | 118.1° | 120.0° |
| C27 | C29 | C31 | H52 | 116.3° | 120.0° |
| C27 | C29 | C30 | H53 | 180.0° | 65.1° |
| C27 | C29 | C30 | H54 | 60.0° | 174.9° |
| C27 | C29 | C30 | H55 | 60.0° | 54.9° |
| C27 | C29 | C31 | H56 | 180.0° | 39.3° |
| C27 | C29 | C31 | H57 | 60.0° | 80.7° |
| C27 | C29 | C31 | H58 | 60.0° | 159.4° |
| C29 | C27 | N12 | C23 | 144.0° | 36.7° |
| C29 | C27 | C28 | N13 | 120.1° | 80.6° |
| H51 | C27 | C28 | O6 | 179.2° | 140.8° |
| H51 | C27 | C29 | C30 | 73.0° | 171.3° |
| H51 | C27 | C29 | C31 | 52.4° | 68.7° |
| H51 | C27 | C29 | H52 | 168.8° | 51.3° |
| H51 | C27 | N12 | C23 | 25.5° | 83.0° |
| H51 | C27 | C28 | N13 | 0.8° | 39.1° |
| O6 | C28 | N13 | C32 | 6.8° | 3.4° |
| O6 | C28 | N13 | C36 | 175.9° | 177.6° |
| C30 | C29 | C31 | H52 | 117.3° | 120.1° |
| C29 | C30 | H53 | H54 | 120.0° | 120.0° |
| C29 | C30 | H53 | H55 | 120.0° | 120.1° |
| C29 | C30 | H54 | H55 | 120.0° | 120.0° |
| C30 | C29 | C31 | H56 | 53.6° | 80.7° |
| C30 | C29 | C31 | H57 | 66.4° | 159.3° |
| C30 | C29 | C31 | H58 | 173.6° | 39.5° |
| C31 | C29 | C30 | H53 | 55.4° | 54.8° |
| C31 | C29 | C30 | H54 | 175.5° | 65.2° |
| C31 | C29 | C30 | H55 | 64.6° | 174.9° |
| C29 | C31 | H56 | H57 | 120.0° | 120.0° |
| C29 | C31 | H56 | H58 | 120.0° | 120.1° |
| C29 | C31 | H57 | H58 | 120.0° | 119.9° |
| H52 | C29 | C30 | H53 | 61.8° | 174.9° |
| H52 | C29 | C30 | H54 | 58.2° | 54.9° |
| H52 | C29 | C30 | H55 | 178.2° | 65.1° |
| H52 | C29 | C31 | H56 | 63.7° | 159.2° |
| H52 | C29 | C31 | H57 | 176.3° | 39.2° |
| H52 | C29 | C31 | H58 | 56.3° | 80.6° |
| H53 | C30 | H54 | H55 | 120.0° | 120.0° |
| H56 | C31 | H57 | H58 | 120.0° | 120.1° |
| C32 | N13 | C36 | C28 | 177.4° | 179.2° |
| N13 | C32 | C33 | C34 | 119.0° | 118.6° |
| N13 | C32 | C33 | H59 | 121.3° | 121.2° |
| N13 | C32 | C34 | H59 | 116.3° | 119.2° |
| N13 | C32 | C33 | O7 | 147.2° | 48.2° |
| N13 | C32 | C34 | C35 | 15.7° | 21.8° |
| N13 | C32 | C34 | H60 | 135.1° | 97.1° |
| N13 | C32 | C34 | H61 | 103.7° | 140.7° |
| C32 | N13 | C36 | C35 | 3.2° | 14.6° |
| C32 | N13 | C36 | H64 | 115.9° | 105.3° |
| C32 | N13 | C36 | H65 | 122.3° | 134.4° |
| N13 | C32 | C33 | N14 | 30.5° | 131.8° |
| C36 | N13 | C32 | C33 | 115.7° | 142.7° |
| C36 | N13 | C32 | C34 | 7.9° | 22.8° |
| C36 | N13 | C32 | H59 | 123.5° | 96.6° |
| N13 | C36 | C35 | C34 | 13.6° | 0.6° |
| N13 | C36 | C35 | H64 | 119.1° | 119.7° |
| N13 | C36 | C35 | H65 | 119.1° | 119.8° |
| N13 | C36 | C35 | H62 | 106.4° | 118.5° |
| N13 | C36 | C35 | H63 | 133.5° | 119.6° |
| N13 | C36 | H64 | H65 | 122.7° | 120.4° |
| C33 | C32 | C34 | H59 | 119.7° | 119.7° |
| C32 | C33 | O7 | N14 | 177.6° | 180.0° |
| C33 | C32 | C34 | C35 | 108.2° | 142.9° |
| C33 | C32 | C34 | H60 | 11.1° | 24.0° |
| C33 | C32 | C34 | H61 | 132.3° | 98.2° |
| C32 | C33 | N14 | C37 | 178.1° | 167.1° |
| C32 | C33 | N14 | H66 | 1.9° | 12.8° |
| C33 | C32 | N13 | C28 | 66.7° | 36.4° |
| C34 | C32 | C33 | O7 | 93.8° | 166.8° |
| C32 | C34 | C35 | H60 | 119.4° | 118.9° |
| C32 | C34 | C35 | H61 | 119.4° | 118.9° |
| C32 | C34 | H60 | H61 | 121.8° | 122.2° |
| C32 | C34 | C35 | C36 | 18.4° | 12.7° |
| C32 | C34 | C35 | H62 | 101.5° | 131.7° |
| C32 | C34 | C35 | H63 | 138.4° | 106.4° |
| C34 | C32 | N13 | C28 | 169.7° | 156.4° |
| C34 | C32 | C33 | N14 | 88.5° | 13.2° |
| H59 | C32 | C33 | O7 | 25.9° | 73.0° |
| H59 | C32 | C34 | C35 | 132.0° | 97.4° |
| H59 | C32 | C34 | H60 | 108.6° | 143.7° |
| H59 | C32 | C34 | H61 | 12.6° | 21.5° |
| H59 | C32 | N13 | C28 | 54.1° | 84.3° |
| H59 | C32 | C33 | N14 | 151.9° | 107.1° |
| O7 | C33 | N14 | C37 | 0.5° | 12.9° |
| O7 | C33 | N14 | H66 | 179.5° | 167.1° |
| C35 | C34 | H60 | H61 | 121.8° | 122.2° |
| C34 | C35 | C36 | H62 | 119.9° | 119.1° |
| C34 | C35 | C36 | H63 | 119.9° | 119.1° |
| C34 | C35 | H62 | H63 | 120.2° | 121.9° |
| C34 | C35 | C36 | H64 | 105.5° | 119.2° |
| C34 | C35 | C36 | H65 | 132.6° | 120.3° |
| H60 | C34 | C35 | C36 | 137.8° | 106.2° |
| H60 | C34 | C35 | H62 | 17.9° | 12.8° |
| H60 | C34 | C35 | H63 | 102.2° | 134.8° |
| H61 | C34 | C35 | C36 | 101.0° | 131.6° |
| H61 | C34 | C35 | H62 | 139.1° | 109.4° |
| H61 | C34 | C35 | H63 | 19.0° | 12.5° |
| C36 | C35 | H62 | H63 | 120.2° | 121.8° |
| C35 | C36 | H64 | H65 | 122.6° | 120.6° |
| C35 | C36 | N13 | C28 | 179.3° | 164.6° |
| H62 | C35 | C36 | H64 | 134.6° | 121.8° |
| H62 | C35 | C36 | H65 | 12.7° | 1.3° |
| H63 | C35 | C36 | H64 | 14.4° | 0.1° |
| H63 | C35 | C36 | H65 | 107.4° | 120.6° |
| H64 | C36 | N13 | C28 | 61.6° | 75.6° |
| H65 | C36 | N13 | C28 | 60.3° | 44.8° |
| C37 | N14 | H66 | C33 | 180.0° | 180.0° |
| N14 | C37 | C38 | C39 | 122.0° | 120.1° |
| N14 | C37 | C38 | H67 | 119.3° | 120.1° |
| N14 | C37 | C39 | H67 | 120.1° | 119.8° |
| N14 | C37 | C38 | O8 | 65.5° | 19.1° |
| N14 | C37 | C39 | C40 | 58.5° | 65.0° |
| N14 | C37 | C39 | H68 | 62.1° | 55.0° |
| N14 | C37 | C39 | H69 | 179.2° | 175.0° |
| N14 | C37 | C38 | N1 | 112.4° | 160.8° |
| H66 | N14 | C37 | C38 | 121.3° | 89.1° |
| H66 | N14 | C37 | C39 | 0.1° | 30.9° |
| H66 | N14 | C37 | H67 | 119.7° | 150.7° |
| C38 | C37 | C39 | H67 | 118.7° | 119.9° |
| C37 | C38 | O8 | N1 | 177.7° | 179.9° |
| C38 | C37 | C39 | C40 | 179.7° | 174.7° |
| C38 | C37 | C39 | H68 | 59.0° | 65.3° |
| C38 | C37 | C39 | H69 | 59.6° | 54.7° |
| C38 | C37 | N14 | C33 | 58.7° | 91.0° |
| C39 | C37 | C38 | O8 | 56.5° | 101.0° |
| C37 | C39 | C40 | H68 | 120.7° | 120.0° |
| C37 | C39 | C40 | H69 | 120.7° | 120.0° |
| C37 | C39 | H68 | H69 | 117.9° | 120.0° |
| C37 | C39 | C40 | C41 | 87.4° | 180.0° |
| C37 | C39 | C40 | H70 | 151.9° | 60.0° |
| C37 | C39 | C40 | H71 | 33.3° | 60.0° |
| C39 | C37 | C38 | N1 | 125.6° | 79.1° |
| C39 | C37 | N14 | C33 | 179.9° | 149.1° |
| H67 | C37 | C38 | O8 | 175.2° | 139.2° |
| H67 | C37 | C39 | C40 | 61.6° | 54.8° |
| H67 | C37 | C39 | H68 | 177.7° | 174.8° |
| H67 | C37 | C39 | H69 | 59.1° | 65.2° |
| H67 | C37 | C38 | N1 | 6.9° | 40.7° |
| H67 | C37 | N14 | C33 | 60.3° | 29.3° |
| C40 | C39 | H68 | H69 | 118.0° | 120.0° |
| C39 | C40 | C41 | H70 | 120.7° | 120.0° |
| C39 | C40 | C41 | H71 | 120.7° | 119.9° |
| C39 | C40 | H70 | H71 | 117.8° | 120.0° |
| C39 | C40 | C41 | O9 | 81.9° | 0.0° |
| C39 | C40 | C41 | O10 | 96.9° | 180.0° |
| H68 | C39 | C40 | C41 | 33.3° | 60.0° |
| H68 | C39 | C40 | H70 | 87.4° | 180.0° |
| H68 | C39 | C40 | H71 | 154.0° | 60.0° |
| H69 | C39 | C40 | C41 | 151.9° | 60.0° |
| H69 | C39 | C40 | H70 | 31.2° | 60.0° |
| H69 | C39 | C40 | H71 | 87.3° | 179.9° |
| C41 | C40 | H70 | H71 | 117.8° | 120.1° |
| C40 | C41 | O9 | O10 | 178.7° | 180.0° |
| C40 | C41 | O10 | H72 | 178.7° | 180.0° |
| H70 | C40 | C41 | O9 | 157.4° | 119.9° |
| H70 | C40 | C41 | O10 | 23.9° | 60.0° |
| H71 | C40 | C41 | O9 | 38.8° | 120.0° |
| H71 | C40 | C41 | O10 | 142.4° | 60.1° |
| O9 | C41 | O10 | H72 | 0.0° | 0.0° |
