PRD_002398
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 | 58.60Å | |
| 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 | 1.22Å | |
| 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 | 1.54Å | |
| 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 | 1.53Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | N6 | sing | 1.46Å | 1.45Å | |
| 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 | 1.53Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.22Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| 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 | 1.23Å | |
| 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 | 1.47Å | |
| N11 | C26 | sing | 1.46Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | O5 | doub | 1.21Å | 1.22Å | |
| C24 | C25 | sing | 1.54Å | 1.52Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.54Å | 1.51Å | |
| 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 | 1.53Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | O6 | doub | 1.21Å | 1.23Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | C32 | sing | 1.53Å | 1.51Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H56 | sing | 1.09Å | 1.10Å | |
| C31 | H57 | sing | 1.09Å | 1.10Å | |
| C32 | H58 | sing | 1.09Å | 1.10Å | |
| C32 | H59 | sing | 1.09Å | 1.10Å | |
| C32 | H60 | sing | 1.09Å | 1.10Å | |
| N13 | C33 | sing | 1.46Å | 1.46Å | |
| N13 | C37 | sing | 1.47Å | 1.47Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | C35 | sing | 1.54Å | 1.54Å | |
| C33 | H61 | sing | 1.09Å | 1.10Å | |
| C34 | O7 | doub | 1.21Å | 1.23Å | |
| C35 | C36 | sing | 1.54Å | 1.49Å | |
| C35 | H62 | sing | 1.09Å | 1.10Å | |
| C35 | H63 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C36 | H65 | sing | 1.09Å | 1.10Å | |
| C37 | H66 | sing | 1.09Å | 1.10Å | |
| C37 | H67 | sing | 1.09Å | 1.10Å | |
| N14 | C38 | sing | 1.47Å | 1.50Å | |
| N14 | H68 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.54Å | |
| C38 | H69 | sing | 1.09Å | 1.10Å | |
| C39 | O8 | doub | 1.21Å | 1.22Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.51Å | 1.54Å | |
| C41 | H72 | sing | 1.09Å | 1.10Å | |
| C41 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | O9 | doub | 1.21Å | 1.27Å | |
| C42 | O10 | sing | 1.34Å | 1.27Å | |
| O10 | H74 | sing | 0.97Å | 0.95Å | |
| N1 | C39 | sing | 1.37Å | 1.34Å | |
| C6 | N5 | sing | 1.36Å | 1.33Å | |
| C12 | N9 | sing | 1.36Å | 1.34Å | |
| C14 | N10 | sing | 1.36Å | 1.33Å | |
| C20 | N11 | sing | 1.35Å | 1.35Å | |
| C23 | N12 | sing | 1.36Å | 1.33Å | |
| C28 | N13 | sing | 1.35Å | 1.36Å | |
| C34 | N14 | sing | 1.36Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 119.0° | 122.3° |
| N1 | C1 | C2 | 111.6° | 109.7° |
| N1 | C1 | C6 | 112.7° | 108.4° |
| N1 | C1 | H2 | 108.8° | 109.7° |
| C1 | N1 | C39 | 122.0° | 115.5° |
| H1 | N1 | C39 | 119.0° | 122.2° |
| C2 | C1 | C6 | 107.8° | 109.6° |
| C2 | C1 | H2 | 107.9° | 109.6° |
| C1 | C2 | C3 | 116.3° | 109.5° |
| C1 | C2 | H3 | 107.7° | 109.5° |
| C1 | C2 | H4 | 107.7° | 109.5° |
| C6 | C1 | H2 | 107.9° | 109.7° |
| C1 | C6 | O1 | 119.2° | 120.6° |
| C1 | C6 | N5 | 118.7° | 118.8° |
| C3 | C2 | H3 | 107.7° | 109.5° |
| C3 | C2 | H4 | 107.7° | 109.5° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C2 | C3 | H5 | 90.0° | 109.4° |
| C2 | C3 | H6 | 90.0° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| C4 | C3 | H5 | 90.0° | 109.4° |
| C4 | C3 | H6 | 90.0° | 109.5° |
| C3 | C4 | N2 | 90.0° | 109.5° |
| C3 | C4 | H7 | 90.0° | 109.4° |
| C3 | C4 | H8 | 90.0° | 109.5° |
| H5 | C3 | H6 | 90.0° | 109.5° |
| N2 | C4 | H7 | 90.0° | 109.4° |
| N2 | C4 | H8 | 90.0° | 109.5° |
| 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° | 120.1° |
| N3 | C5 | N4 | 90.0° | 119.9° |
| C5 | N3 | H10 | 90.0° | 120.0° |
| C5 | N3 | H11 | 90.0° | 120.1° |
| C5 | N4 | H12 | 90.0° | 120.0° |
| C5 | N4 | H13 | 90.0° | 120.0° |
| H10 | N3 | H11 | 90.0° | 119.9° |
| H12 | N4 | H13 | 90.0° | 120.0° |
| O1 | C6 | N5 | 122.1° | 120.5° |
| C7 | N5 | H14 | 118.9° | 121.8° |
| N5 | C7 | C8 | 109.7° | 109.6° |
| N5 | C7 | C12 | 110.8° | 109.1° |
| N5 | C7 | H15 | 109.2° | 109.5° |
| C7 | N5 | C6 | 122.3° | 116.4° |
| H14 | N5 | C6 | 118.9° | 121.7° |
| C8 | C7 | C12 | 110.6° | 109.5° |
| C8 | C7 | H15 | 108.3° | 109.6° |
| C7 | C8 | C9 | 113.4° | 109.5° |
| C7 | C8 | H16 | 108.5° | 109.4° |
| C7 | C8 | H17 | 108.5° | 109.5° |
| C12 | C7 | H15 | 108.2° | 109.5° |
| C7 | C12 | O2 | 121.8° | 119.2° |
| C7 | C12 | N9 | 115.8° | 121.6° |
| C9 | C8 | H16 | 108.5° | 109.5° |
| C9 | C8 | H17 | 108.5° | 109.5° |
| C8 | C9 | C10 | 112.9° | 109.5° |
| C8 | C9 | H18 | 108.6° | 109.5° |
| C8 | C9 | H19 | 108.6° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| C10 | C9 | H18 | 108.6° | 109.4° |
| C10 | C9 | H19 | 108.6° | 109.5° |
| C9 | C10 | N6 | 112.3° | 109.5° |
| C9 | C10 | H20 | 108.8° | 109.4° |
| C9 | C10 | H21 | 108.8° | 109.5° |
| H18 | C9 | H19 | 109.4° | 109.5° |
| N6 | C10 | H20 | 108.7° | 109.4° |
| N6 | C10 | H21 | 108.8° | 109.5° |
| C10 | N6 | C11 | 125.1° | 120.1° |
| C10 | N6 | H22 | 117.5° | 120.0° |
| H20 | C10 | H21 | 109.5° | 109.5° |
| C11 | N6 | H22 | 117.4° | 119.9° |
| N6 | C11 | N7 | 120.7° | 119.9° |
| N6 | C11 | N8 | 119.6° | 120.1° |
| N7 | C11 | N8 | 119.6° | 120.0° |
| C11 | N7 | H23 | 120.0° | 120.0° |
| 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° | 120.0° |
| H25 | N8 | H26 | 120.0° | 120.0° |
| O2 | C12 | N9 | 122.3° | 119.2° |
| C13 | N9 | H27 | 118.6° | 122.9° |
| N9 | C13 | C14 | 110.8° | 109.6° |
| N9 | C13 | C15 | 108.1° | 109.4° |
| N9 | C13 | H28 | 109.2° | 109.5° |
| C13 | N9 | C12 | 122.8° | 114.2° |
| H27 | N9 | C12 | 118.6° | 122.9° |
| C14 | C13 | C15 | 112.5° | 109.4° |
| C14 | C13 | H28 | 108.1° | 109.4° |
| C13 | C14 | O3 | 121.0° | 119.3° |
| C13 | C14 | N10 | 115.8° | 121.3° |
| C15 | C13 | H28 | 108.1° | 109.4° |
| C13 | C15 | C16 | 115.0° | 109.5° |
| C13 | C15 | H29 | 108.1° | 109.5° |
| C13 | C15 | H30 | 108.1° | 109.5° |
| O3 | C14 | N10 | 123.1° | 119.4° |
| C16 | C15 | H29 | 108.1° | 109.5° |
| C16 | C15 | H30 | 108.1° | 109.4° |
| C15 | C16 | C17 | 112.1° | 109.4° |
| C15 | C16 | C18 | 112.2° | 109.5° |
| C15 | C16 | H31 | 107.4° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.4° |
| C17 | C16 | C18 | 109.7° | 109.4° |
| C17 | C16 | H31 | 107.5° | 109.5° |
| C16 | C17 | H32 | 109.5° | 109.5° |
| C16 | C17 | H33 | 109.5° | 109.4° |
| C16 | C17 | H34 | 109.5° | 109.5° |
| C18 | C16 | H31 | 107.7° | 109.5° |
| C16 | C18 | H35 | 109.5° | 109.4° |
| C16 | C18 | H36 | 109.5° | 109.5° |
| C16 | C18 | H37 | 109.5° | 109.5° |
| H32 | C17 | H33 | 109.5° | 109.5° |
| H32 | C17 | H34 | 109.5° | 109.5° |
| H33 | C17 | H34 | 109.4° | 109.5° |
| H35 | C18 | H36 | 109.5° | 109.4° |
| H35 | C18 | H37 | 109.5° | 109.5° |
| H36 | C18 | H37 | 109.5° | 109.5° |
| C19 | N10 | H38 | 118.3° | 122.3° |
| N10 | C19 | C20 | 110.8° | 109.7° |
| N10 | C19 | C21 | 109.1° | 109.4° |
| N10 | C19 | H39 | 110.7° | 109.4° |
| C19 | N10 | C14 | 123.4° | 115.3° |
| H38 | N10 | C14 | 118.3° | 122.4° |
| C20 | C19 | C21 | 106.9° | 109.5° |
| C20 | C19 | H39 | 109.7° | 109.4° |
| C19 | C20 | O4 | 118.7° | 120.4° |
| C19 | C20 | N11 | 119.6° | 119.2° |
| C21 | C19 | H39 | 109.6° | 109.4° |
| C19 | C21 | S1 | 113.9° | 109.4° |
| C19 | C21 | H40 | 108.4° | 109.5° |
| C19 | C21 | H41 | 108.4° | 109.5° |
| O4 | C20 | N11 | 121.6° | 120.4° |
| S1 | C21 | H40 | 108.3° | 109.5° |
| S1 | C21 | H41 | 108.4° | 109.4° |
| C21 | S1 | H42 | 102.0° | 103.0° |
| H40 | C21 | H41 | 109.5° | 109.5° |
| C22 | N11 | C26 | 112.3° | 109.5° |
| N11 | C22 | C23 | 113.1° | 111.0° |
| N11 | C22 | C24 | 106.5° | 108.0° |
| N11 | C22 | H43 | 110.3° | 109.0° |
| C22 | N11 | C20 | 122.5° | 125.5° |
| N11 | C26 | C25 | 106.1° | 107.1° |
| N11 | C26 | H48 | 110.3° | 110.0° |
| N11 | C26 | H49 | 110.3° | 109.9° |
| C26 | N11 | C20 | 125.2° | 125.0° |
| C23 | C22 | C24 | 108.3° | 109.8° |
| C23 | C22 | H43 | 109.2° | 109.5° |
| C22 | C23 | O5 | 120.0° | 120.3° |
| C22 | C23 | N12 | 116.5° | 119.5° |
| C24 | C22 | H43 | 109.3° | 109.5° |
| C22 | C24 | C25 | 106.0° | 106.1° |
| C22 | C24 | H44 | 110.3° | 110.1° |
| C22 | C24 | H45 | 110.3° | 110.1° |
| O5 | C23 | N12 | 123.5° | 120.2° |
| C25 | C24 | H44 | 110.3° | 110.2° |
| C25 | C24 | H45 | 110.3° | 110.1° |
| C24 | C25 | C26 | 108.4° | 104.8° |
| C24 | C25 | H46 | 109.8° | 110.4° |
| C24 | C25 | H47 | 109.7° | 110.4° |
| H44 | C24 | H45 | 109.5° | 110.1° |
| C26 | C25 | H46 | 109.7° | 110.4° |
| C26 | C25 | H47 | 109.8° | 110.4° |
| C25 | C26 | H48 | 110.3° | 109.9° |
| C25 | C26 | H49 | 110.3° | 109.9° |
| H46 | C25 | H47 | 109.5° | 110.4° |
| H48 | C26 | H49 | 109.5° | 110.0° |
| C27 | N12 | H50 | 118.5° | 121.8° |
| N12 | C27 | C28 | 108.4° | 109.9° |
| N12 | C27 | C29 | 110.2° | 109.4° |
| N12 | C27 | H51 | 108.9° | 109.4° |
| C27 | N12 | C23 | 123.0° | 116.5° |
| H50 | N12 | C23 | 118.5° | 121.7° |
| C28 | C27 | C29 | 112.5° | 109.4° |
| C28 | C27 | H51 | 108.5° | 109.4° |
| C27 | C28 | O6 | 119.9° | 120.1° |
| C27 | C28 | N13 | 119.3° | 119.9° |
| C29 | C27 | H51 | 108.3° | 109.3° |
| C27 | C29 | C30 | 110.2° | 109.5° |
| C27 | C29 | C31 | 110.3° | 109.5° |
| C27 | C29 | H52 | 107.6° | 109.5° |
| O6 | C28 | N13 | 120.7° | 120.0° |
| C30 | C29 | C31 | 113.1° | 109.5° |
| C30 | C29 | H52 | 107.6° | 109.5° |
| C29 | C30 | C32 | 114.2° | 109.5° |
| C29 | C30 | H53 | 108.3° | 109.5° |
| C29 | C30 | H54 | 108.3° | 109.5° |
| C31 | C29 | H52 | 107.7° | 109.4° |
| C29 | C31 | H55 | 109.5° | 109.5° |
| C29 | C31 | H56 | 109.5° | 109.5° |
| C29 | C31 | H57 | 109.5° | 109.5° |
| C32 | C30 | H53 | 108.3° | 109.5° |
| C32 | C30 | H54 | 108.3° | 109.5° |
| C30 | C32 | H58 | 109.5° | 109.5° |
| C30 | C32 | H59 | 109.5° | 109.5° |
| C30 | C32 | H60 | 109.5° | 109.5° |
| H53 | C30 | H54 | 109.5° | 109.4° |
| H55 | C31 | H56 | 109.5° | 109.5° |
| H55 | C31 | H57 | 109.4° | 109.5° |
| H56 | C31 | H57 | 109.5° | 109.5° |
| H58 | C32 | H59 | 109.4° | 109.5° |
| H58 | C32 | H60 | 109.5° | 109.4° |
| H59 | C32 | H60 | 109.5° | 109.5° |
| C33 | N13 | C37 | 111.9° | 108.4° |
| N13 | C33 | C34 | 116.3° | 111.4° |
| N13 | C33 | C35 | 103.9° | 107.3° |
| N13 | C33 | H61 | 109.2° | 109.7° |
| C33 | N13 | C28 | 121.7° | 126.7° |
| N13 | C37 | C36 | 102.6° | 108.4° |
| N13 | C37 | H66 | 111.2° | 109.7° |
| N13 | C37 | H67 | 111.1° | 109.7° |
| C37 | N13 | C28 | 125.7° | 124.9° |
| C34 | C33 | C35 | 110.5° | 109.6° |
| C34 | C33 | H61 | 108.3° | 109.0° |
| C33 | C34 | O7 | 116.9° | 119.9° |
| C33 | C34 | N14 | 119.2° | 120.3° |
| C35 | C33 | H61 | 108.3° | 109.9° |
| C33 | C35 | C36 | 104.9° | 104.9° |
| C33 | C35 | H62 | 110.6° | 110.4° |
| C33 | C35 | H63 | 110.6° | 110.3° |
| O7 | C34 | N14 | 123.9° | 119.8° |
| C36 | C35 | H62 | 110.6° | 110.4° |
| C36 | C35 | H63 | 110.6° | 110.3° |
| C35 | C36 | C37 | 105.3° | 105.9° |
| C35 | C36 | H64 | 110.5° | 110.2° |
| C35 | C36 | H65 | 110.5° | 110.2° |
| H62 | C35 | H63 | 109.5° | 110.4° |
| C37 | C36 | H64 | 110.5° | 110.2° |
| C37 | C36 | H65 | 110.5° | 110.2° |
| C36 | C37 | H66 | 111.1° | 109.7° |
| C36 | C37 | H67 | 111.2° | 109.7° |
| H64 | C36 | H65 | 109.5° | 110.2° |
| H66 | C37 | H67 | 109.5° | 109.6° |
| C38 | N14 | H68 | 118.1° | 121.4° |
| N14 | C38 | C39 | 108.3° | 109.9° |
| N14 | C38 | C40 | 111.1° | 109.4° |
| N14 | C38 | H69 | 109.4° | 109.4° |
| C38 | N14 | C34 | 123.9° | 117.3° |
| H68 | N14 | C34 | 118.0° | 121.4° |
| C39 | C38 | C40 | 110.4° | 109.3° |
| C39 | C38 | H69 | 108.9° | 109.5° |
| C38 | C39 | O8 | 118.8° | 120.9° |
| C38 | C39 | N1 | 118.8° | 118.2° |
| C40 | C38 | H69 | 108.8° | 109.3° |
| C38 | C40 | C41 | 116.5° | 109.5° |
| C38 | C40 | H70 | 107.7° | 109.4° |
| C38 | C40 | H71 | 107.7° | 109.4° |
| O8 | C39 | N1 | 122.5° | 120.8° |
| C41 | C40 | H70 | 107.7° | 109.5° |
| C41 | C40 | H71 | 107.7° | 109.5° |
| C40 | C41 | C42 | 119.9° | 109.5° |
| C40 | C41 | H72 | 106.8° | 109.5° |
| C40 | C41 | H73 | 106.8° | 109.5° |
| H70 | C40 | H71 | 109.5° | 109.4° |
| C42 | C41 | H72 | 106.8° | 109.5° |
| C42 | C41 | H73 | 106.8° | 109.5° |
| C41 | C42 | O9 | 118.5° | 120.0° |
| C41 | C42 | O10 | 119.5° | 120.0° |
| H72 | C41 | H73 | 109.4° | 109.5° |
| O9 | C42 | O10 | 122.0° | 120.0° |
| C42 | O10 | H74 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C39 | 180.0° | 179.6° |
| N1 | C1 | C2 | C6 | 124.2° | 118.9° |
| N1 | C1 | C2 | H2 | 119.5° | 120.6° |
| N1 | C1 | C6 | H2 | 120.1° | 119.8° |
| N1 | C1 | C2 | C3 | 108.6° | 65.1° |
| N1 | C1 | C2 | H3 | 12.4° | 175.0° |
| N1 | C1 | C2 | H4 | 130.4° | 55.0° |
| N1 | C1 | C6 | O1 | 178.6° | 10.2° |
| C1 | N1 | C39 | C38 | 176.6° | 177.6° |
| C1 | N1 | C39 | O8 | 3.0° | 2.7° |
| N1 | C1 | C6 | N5 | 0.6° | 169.7° |
| H1 | N1 | C1 | C2 | 25.8° | 78.6° |
| H1 | N1 | C1 | C6 | 95.7° | 41.1° |
| H1 | N1 | C1 | H2 | 144.7° | 160.9° |
| H1 | N1 | C39 | C38 | 3.4° | 2.1° |
| H1 | N1 | C39 | O8 | 177.0° | 177.6° |
| C2 | C1 | C6 | H2 | 116.3° | 120.5° |
| C1 | C2 | C3 | H3 | 121.0° | 120.0° |
| C1 | C2 | C3 | H4 | 121.0° | 120.1° |
| C1 | C2 | H3 | H4 | 116.9° | 120.0° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C1 | C2 | C3 | H5 | 90.0° | 60.1° |
| C1 | C2 | C3 | H6 | 90.0° | 60.0° |
| C2 | C1 | C6 | O1 | 55.0° | 109.5° |
| C2 | C1 | N1 | C39 | 154.2° | 101.1° |
| C2 | C1 | C6 | N5 | 123.0° | 70.6° |
| C6 | C1 | C2 | C3 | 15.6° | 176.0° |
| C6 | C1 | C2 | H3 | 136.6° | 56.1° |
| C6 | C1 | C2 | H4 | 105.4° | 63.9° |
| C1 | C6 | O1 | N5 | 178.0° | 179.9° |
| C1 | C6 | N5 | C7 | 177.9° | 178.6° |
| C1 | C6 | N5 | H14 | 2.1° | 1.5° |
| C6 | C1 | N1 | C39 | 84.3° | 139.3° |
| H2 | C1 | C2 | C3 | 131.9° | 55.5° |
| H2 | C1 | C2 | H3 | 107.1° | 64.5° |
| H2 | C1 | C2 | H4 | 10.9° | 175.5° |
| H2 | C1 | C6 | O1 | 61.3° | 130.0° |
| H2 | C1 | N1 | C39 | 35.3° | 19.4° |
| H2 | C1 | C6 | N5 | 120.7° | 49.9° |
| C3 | C2 | H3 | H4 | 116.9° | 120.0° |
| C2 | C3 | C4 | H5 | 90.0° | 119.9° |
| 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° | 60.1° |
| 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° | 59.9° |
| 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° | 119.9° |
| C3 | C4 | N2 | H8 | 90.0° | 120.0° |
| C3 | C4 | H7 | H8 | 90.0° | 120.0° |
| C3 | C4 | N2 | C5 | 90.0° | 180.0° |
| C3 | C4 | N2 | H9 | 90.0° | 0.0° |
| H5 | C3 | C4 | N2 | 90.0° | 60.1° |
| H5 | C3 | C4 | H7 | 90.0° | 180.0° |
| H5 | C3 | C4 | H8 | 90.0° | 59.9° |
| H6 | C3 | C4 | N2 | 90.0° | 60.0° |
| H6 | C3 | C4 | H7 | 90.0° | 59.9° |
| H6 | C3 | C4 | H8 | 90.0° | 180.0° |
| N2 | C4 | H7 | H8 | 90.0° | 120.0° |
| C4 | N2 | C5 | H9 | 90.0° | 180.0° |
| C4 | N2 | C5 | N3 | 90.0° | 0.0° |
| C4 | N2 | C5 | N4 | 90.0° | 180.0° |
| H7 | C4 | N2 | C5 | 90.0° | 60.0° |
| H7 | C4 | N2 | H9 | 90.0° | 120.0° |
| H8 | C4 | N2 | C5 | 90.0° | 60.0° |
| H8 | C4 | N2 | H9 | 90.0° | 120.0° |
| N2 | C5 | N3 | N4 | 90.0° | 180.0° |
| N2 | C5 | N3 | H10 | 90.0° | 0.1° |
| N2 | C5 | N3 | H11 | 90.0° | 180.0° |
| N2 | C5 | N4 | H12 | 90.0° | 0.0° |
| N2 | C5 | N4 | H13 | 90.0° | 180.0° |
| H9 | N2 | C5 | N3 | 90.0° | 180.0° |
| H9 | N2 | C5 | N4 | 90.0° | 0.0° |
| C5 | N3 | H10 | H11 | 90.0° | 179.9° |
| N3 | C5 | N4 | H12 | 90.0° | 180.0° |
| N3 | C5 | N4 | H13 | 90.0° | 0.0° |
| N4 | C5 | N3 | H10 | 90.0° | 180.0° |
| N4 | C5 | N3 | H11 | 90.0° | 0.1° |
| C5 | N4 | H12 | H13 | 90.0° | 180.0° |
| O1 | C6 | N5 | C7 | 0.0° | 1.3° |
| O1 | C6 | N5 | H14 | 180.0° | 178.6° |
| C7 | N5 | H14 | C6 | 180.0° | 179.9° |
| N5 | C7 | C8 | C12 | 122.5° | 119.7° |
| N5 | C7 | C8 | H15 | 119.0° | 120.2° |
| N5 | C7 | C12 | H15 | 119.7° | 119.9° |
| N5 | C7 | C8 | C9 | 171.6° | 177.1° |
| N5 | C7 | C8 | H16 | 67.8° | 62.9° |
| N5 | C7 | C8 | H17 | 51.0° | 57.1° |
| N5 | C7 | C12 | O2 | 145.3° | 64.8° |
| N5 | C7 | C12 | N9 | 37.7° | 115.1° |
| H14 | N5 | C7 | C8 | 13.7° | 175.8° |
| H14 | N5 | C7 | C12 | 108.7° | 55.9° |
| H14 | N5 | C7 | H15 | 132.2° | 64.0° |
| C8 | C7 | C12 | H15 | 118.5° | 120.2° |
| C7 | C8 | C9 | H16 | 120.6° | 120.0° |
| C7 | C8 | C9 | H17 | 120.6° | 120.0° |
| C7 | C8 | H16 | H17 | 118.2° | 120.0° |
| C7 | C8 | C9 | C10 | 171.4° | 176.0° |
| C7 | C8 | C9 | H18 | 68.1° | 56.0° |
| C7 | C8 | C9 | H19 | 50.8° | 64.0° |
| C8 | C7 | C12 | O2 | 92.8° | 175.3° |
| C8 | C7 | N5 | C6 | 166.3° | 4.3° |
| C8 | C7 | C12 | N9 | 84.2° | 4.8° |
| C12 | C7 | C8 | C9 | 65.9° | 63.3° |
| C12 | C7 | C8 | H16 | 54.7° | 56.8° |
| C12 | C7 | C8 | H17 | 173.5° | 176.8° |
| C7 | C12 | O2 | N9 | 176.9° | 180.0° |
| C7 | C12 | N9 | C13 | 178.8° | 177.1° |
| C7 | C12 | N9 | H27 | 1.2° | 2.9° |
| C12 | C7 | N5 | C6 | 71.3° | 124.2° |
| H15 | C7 | C8 | C9 | 52.6° | 56.9° |
| H15 | C7 | C8 | H16 | 173.2° | 177.0° |
| H15 | C7 | C8 | H17 | 68.0° | 63.1° |
| H15 | C7 | C12 | O2 | 25.6° | 55.1° |
| H15 | C7 | N5 | C6 | 47.8° | 115.9° |
| H15 | C7 | C12 | N9 | 157.3° | 124.9° |
| C9 | C8 | H16 | H17 | 118.2° | 120.0° |
| C8 | C9 | C10 | H18 | 120.5° | 120.0° |
| C8 | C9 | C10 | H19 | 120.5° | 120.0° |
| C8 | C9 | H18 | H19 | 118.4° | 120.0° |
| C8 | C9 | C10 | N6 | 92.6° | 179.9° |
| C8 | C9 | C10 | H20 | 147.0° | 60.0° |
| C8 | C9 | C10 | H21 | 27.8° | 60.0° |
| H16 | C8 | C9 | C10 | 50.8° | 64.0° |
| H16 | C8 | C9 | H18 | 171.3° | 176.1° |
| H16 | C8 | C9 | H19 | 69.8° | 56.0° |
| H17 | C8 | C9 | C10 | 68.0° | 56.0° |
| H17 | C8 | C9 | H18 | 52.5° | 63.9° |
| H17 | C8 | C9 | H19 | 171.4° | 176.0° |
| C10 | C9 | H18 | H19 | 118.4° | 120.0° |
| C9 | C10 | N6 | H20 | 120.4° | 120.0° |
| C9 | C10 | N6 | H21 | 120.4° | 120.1° |
| C9 | C10 | H20 | H21 | 118.7° | 120.0° |
| C9 | C10 | N6 | C11 | 113.5° | 180.0° |
| C9 | C10 | N6 | H22 | 66.4° | 0.1° |
| H18 | C9 | C10 | N6 | 27.9° | 60.0° |
| H18 | C9 | C10 | H20 | 92.5° | 180.0° |
| H18 | C9 | C10 | H21 | 148.3° | 60.0° |
| H19 | C9 | C10 | N6 | 146.8° | 60.0° |
| H19 | C9 | C10 | H20 | 26.4° | 60.0° |
| H19 | C9 | C10 | H21 | 92.7° | 180.0° |
| N6 | C10 | H20 | H21 | 118.7° | 120.0° |
| C10 | N6 | C11 | H22 | 180.0° | 180.0° |
| C10 | N6 | C11 | N7 | 18.1° | 0.0° |
| C10 | N6 | C11 | N8 | 158.3° | 180.0° |
| H20 | C10 | N6 | C11 | 126.1° | 60.0° |
| H20 | C10 | N6 | H22 | 54.0° | 120.0° |
| H21 | C10 | N6 | C11 | 6.9° | 60.0° |
| H21 | C10 | N6 | H22 | 173.1° | 120.0° |
| N6 | C11 | N7 | N8 | 176.4° | 180.0° |
| N6 | C11 | N7 | H23 | 176.4° | 0.0° |
| N6 | C11 | N7 | H24 | 3.7° | 180.0° |
| N6 | C11 | N8 | H25 | 176.4° | 180.0° |
| N6 | C11 | N8 | H26 | 3.6° | 0.1° |
| H22 | N6 | C11 | N7 | 161.9° | 179.9° |
| H22 | N6 | C11 | N8 | 21.7° | 0.0° |
| C11 | N7 | H23 | H24 | 180.0° | 180.0° |
| N7 | C11 | N8 | H25 | 0.0° | 0.0° |
| N7 | C11 | N8 | H26 | 180.0° | 179.9° |
| N8 | C11 | N7 | H23 | 0.0° | 180.0° |
| N8 | C11 | N7 | H24 | 180.0° | 0.0° |
| C11 | N8 | H25 | H26 | 179.9° | 179.9° |
| O2 | C12 | N9 | C13 | 1.8° | 2.8° |
| O2 | C12 | N9 | H27 | 178.2° | 177.1° |
| C13 | N9 | H27 | C12 | 180.0° | 179.9° |
| N9 | C13 | C14 | C15 | 121.2° | 120.0° |
| N9 | C13 | C14 | H28 | 119.6° | 120.1° |
| N9 | C13 | C15 | H28 | 118.1° | 120.0° |
| N9 | C13 | C14 | O3 | 118.1° | 66.1° |
| N9 | C13 | C15 | C16 | 65.8° | 175.0° |
| N9 | C13 | C15 | H29 | 55.0° | 65.0° |
| N9 | C13 | C15 | H30 | 173.4° | 55.0° |
| N9 | C13 | C14 | N10 | 64.8° | 114.0° |
| H27 | N9 | C13 | C14 | 95.8° | 23.9° |
| H27 | N9 | C13 | C15 | 27.9° | 144.0° |
| H27 | N9 | C13 | H28 | 145.2° | 96.1° |
| C14 | C13 | C15 | H28 | 119.2° | 119.9° |
| C13 | C14 | O3 | N10 | 176.9° | 180.0° |
| C14 | C13 | C15 | C16 | 171.5° | 54.8° |
| C14 | C13 | C15 | H29 | 67.7° | 174.9° |
| C14 | C13 | C15 | H30 | 50.7° | 65.1° |
| C13 | C14 | N10 | C19 | 180.0° | 174.8° |
| C13 | C14 | N10 | H38 | 0.1° | 5.3° |
| C14 | C13 | N9 | C12 | 84.2° | 156.2° |
| C15 | C13 | C14 | O3 | 3.1° | 173.9° |
| C13 | C15 | C16 | H29 | 120.8° | 120.0° |
| C13 | C15 | C16 | H30 | 120.8° | 120.0° |
| C13 | C15 | H29 | H30 | 117.5° | 120.0° |
| C13 | C15 | C16 | C17 | 177.9° | 66.8° |
| C13 | C15 | C16 | C18 | 53.9° | 173.2° |
| C13 | C15 | C16 | H31 | 64.2° | 53.2° |
| C15 | C13 | N9 | C12 | 152.1° | 36.1° |
| C15 | C13 | C14 | N10 | 174.0° | 6.0° |
| H28 | C13 | C14 | O3 | 122.3° | 54.0° |
| H28 | C13 | C15 | C16 | 52.3° | 65.1° |
| H28 | C13 | C15 | H29 | 173.0° | 55.0° |
| H28 | C13 | C15 | H30 | 68.6° | 175.0° |
| H28 | C13 | N9 | C12 | 34.8° | 83.8° |
| H28 | C13 | C14 | N10 | 54.8° | 125.9° |
| O3 | C14 | N10 | C19 | 2.9° | 5.2° |
| O3 | C14 | N10 | H38 | 177.2° | 174.8° |
| C16 | C15 | H29 | H30 | 117.5° | 120.0° |
| C15 | C16 | C17 | C18 | 125.4° | 120.0° |
| C15 | C16 | C17 | H31 | 117.8° | 120.1° |
| C15 | C16 | C18 | H31 | 117.9° | 120.1° |
| C15 | C16 | C17 | H32 | 180.0° | 175.6° |
| C15 | C16 | C17 | H33 | 60.0° | 55.6° |
| C15 | C16 | C17 | H34 | 60.0° | 64.4° |
| C15 | C16 | C18 | H35 | 180.0° | 60.1° |
| C15 | C16 | C18 | H36 | 60.0° | 180.0° |
| C15 | C16 | C18 | H37 | 60.0° | 59.9° |
| H29 | C15 | C16 | C17 | 61.3° | 53.2° |
| H29 | C15 | C16 | C18 | 174.7° | 66.7° |
| H29 | C15 | C16 | H31 | 56.6° | 173.2° |
| H30 | C15 | C16 | C17 | 57.1° | 173.2° |
| H30 | C15 | C16 | C18 | 66.9° | 53.3° |
| H30 | C15 | C16 | H31 | 175.0° | 66.8° |
| C17 | C16 | C18 | H31 | 116.8° | 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 | 54.7° | 180.0° |
| C17 | C16 | C18 | H36 | 65.3° | 60.1° |
| C17 | C16 | C18 | H37 | 174.7° | 60.0° |
| C18 | C16 | C17 | H32 | 54.6° | 64.4° |
| C18 | C16 | C17 | H33 | 174.7° | 175.6° |
| C18 | C16 | C17 | H34 | 65.4° | 55.6° |
| C16 | C18 | H35 | H36 | 120.0° | 119.9° |
| C16 | C18 | H35 | H37 | 120.0° | 120.0° |
| C16 | C18 | H36 | H37 | 120.0° | 120.1° |
| H31 | C16 | C17 | H32 | 62.2° | 55.6° |
| H31 | C16 | C17 | H33 | 57.8° | 64.4° |
| H31 | C16 | C17 | H34 | 177.8° | 175.6° |
| H31 | C16 | C18 | H35 | 62.1° | 60.0° |
| H31 | C16 | C18 | H36 | 177.9° | 59.9° |
| H31 | C16 | C18 | H37 | 58.0° | 180.0° |
| H32 | C17 | H33 | H34 | 120.0° | 120.0° |
| H35 | C18 | H36 | H37 | 120.0° | 120.0° |
| C19 | N10 | H38 | C14 | 180.0° | 179.9° |
| N10 | C19 | C20 | C21 | 118.8° | 120.1° |
| N10 | C19 | C20 | H39 | 122.5° | 120.1° |
| N10 | C19 | C21 | H39 | 121.3° | 119.8° |
| N10 | C19 | C20 | O4 | 63.7° | 33.0° |
| N10 | C19 | C21 | S1 | 176.7° | 174.0° |
| N10 | C19 | C21 | H40 | 62.6° | 54.0° |
| N10 | C19 | C21 | H41 | 56.1° | 66.1° |
| N10 | C19 | C20 | N11 | 115.6° | 147.0° |
| H38 | N10 | C19 | C20 | 122.6° | 52.5° |
| H38 | N10 | C19 | C21 | 5.2° | 172.6° |
| H38 | N10 | C19 | H39 | 115.4° | 67.6° |
| C20 | C19 | C21 | H39 | 118.8° | 119.9° |
| C19 | C20 | O4 | N11 | 179.4° | 180.0° |
| C20 | C19 | C21 | S1 | 63.4° | 53.7° |
| C20 | C19 | C21 | H40 | 57.2° | 66.2° |
| C20 | C19 | C21 | H41 | 175.9° | 173.7° |
| C19 | C20 | N11 | C22 | 179.4° | 170.3° |
| C19 | C20 | N11 | C26 | 0.5° | 9.7° |
| C20 | C19 | N10 | C14 | 57.3° | 127.5° |
| C21 | C19 | C20 | O4 | 55.0° | 87.1° |
| C19 | C21 | S1 | H40 | 120.6° | 120.0° |
| C19 | C21 | S1 | H41 | 120.7° | 120.0° |
| C19 | C21 | H40 | H41 | 118.0° | 120.1° |
| C19 | C21 | S1 | H42 | 180.0° | 179.9° |
| C21 | C19 | N10 | C14 | 174.8° | 7.4° |
| C21 | C19 | C20 | N11 | 125.6° | 92.9° |
| H39 | C19 | C20 | O4 | 173.8° | 153.0° |
| H39 | C19 | C21 | S1 | 55.4° | 66.2° |
| H39 | C19 | C21 | H40 | 176.1° | 173.8° |
| H39 | C19 | C21 | H41 | 65.2° | 53.8° |
| H39 | C19 | N10 | C14 | 64.6° | 112.5° |
| H39 | C19 | C20 | N11 | 6.8° | 27.0° |
| O4 | C20 | N11 | C22 | 1.2° | 9.7° |
| O4 | C20 | N11 | C26 | 179.8° | 170.3° |
| S1 | C21 | H40 | H41 | 118.0° | 120.0° |
| H40 | C21 | S1 | H42 | 59.4° | 60.0° |
| H41 | C21 | S1 | H42 | 59.3° | 60.0° |
| C22 | N11 | C26 | C20 | 179.0° | 180.0° |
| N11 | C22 | C23 | C24 | 117.8° | 119.4° |
| N11 | C22 | C23 | H43 | 123.3° | 120.4° |
| N11 | C22 | C24 | H43 | 119.1° | 118.6° |
| N11 | C22 | C23 | O5 | 148.4° | 63.2° |
| N11 | C22 | C24 | C25 | 6.9° | 4.4° |
| N11 | C22 | C24 | H44 | 126.4° | 123.6° |
| N11 | C22 | C24 | H45 | 112.5° | 114.7° |
| C22 | N11 | C26 | C25 | 1.9° | 19.3° |
| C22 | N11 | C26 | H48 | 117.6° | 100.1° |
| C22 | N11 | C26 | H49 | 121.4° | 138.7° |
| N11 | C22 | C23 | N12 | 28.9° | 116.7° |
| C26 | N11 | C22 | C23 | 115.7° | 129.7° |
| C26 | N11 | C22 | C24 | 3.2° | 9.3° |
| C26 | N11 | C22 | H43 | 121.6° | 109.6° |
| N11 | C26 | C25 | C24 | 6.4° | 21.4° |
| N11 | C26 | C25 | H48 | 119.5° | 119.4° |
| N11 | C26 | C25 | H49 | 119.5° | 119.3° |
| N11 | C26 | C25 | H46 | 113.5° | 97.5° |
| N11 | C26 | C25 | H47 | 126.2° | 140.2° |
| N11 | C26 | H48 | H49 | 121.5° | 121.2° |
| C23 | C22 | C24 | H43 | 118.9° | 120.2° |
| C22 | C23 | O5 | N12 | 177.1° | 179.9° |
| C23 | C22 | C24 | C25 | 115.1° | 116.7° |
| C23 | C22 | C24 | H44 | 4.4° | 2.4° |
| C23 | C22 | C24 | H45 | 125.5° | 124.1° |
| C22 | C23 | N12 | C27 | 178.5° | 171.6° |
| C22 | C23 | N12 | H50 | 1.5° | 8.3° |
| C23 | C22 | N11 | C20 | 65.3° | 50.3° |
| C24 | C22 | C23 | O5 | 93.8° | 56.1° |
| C22 | C24 | C25 | H44 | 119.5° | 119.2° |
| C22 | C24 | C25 | H45 | 119.5° | 119.1° |
| C22 | C24 | H44 | H45 | 121.6° | 121.6° |
| C22 | C24 | C25 | C26 | 8.2° | 15.5° |
| C22 | C24 | C25 | H46 | 111.6° | 103.3° |
| C22 | C24 | C25 | H47 | 128.1° | 134.4° |
| C24 | C22 | N11 | C20 | 175.9° | 170.7° |
| C24 | C22 | C23 | N12 | 88.9° | 124.0° |
| H43 | C22 | C23 | O5 | 25.1° | 176.3° |
| H43 | C22 | C24 | C25 | 126.0° | 123.1° |
| H43 | C22 | C24 | H44 | 114.5° | 117.7° |
| H43 | C22 | C24 | H45 | 6.6° | 3.9° |
| H43 | C22 | N11 | C20 | 57.4° | 70.4° |
| H43 | C22 | C23 | N12 | 152.2° | 3.8° |
| O5 | C23 | N12 | C27 | 1.3° | 8.4° |
| O5 | C23 | N12 | H50 | 178.7° | 171.6° |
| C25 | C24 | H44 | H45 | 121.6° | 121.7° |
| C24 | C25 | C26 | H46 | 119.8° | 118.8° |
| C24 | C25 | C26 | H47 | 119.8° | 118.9° |
| C24 | C25 | H46 | H47 | 120.5° | 122.3° |
| C24 | C25 | C26 | H48 | 113.1° | 98.1° |
| C24 | C25 | C26 | H49 | 125.8° | 140.7° |
| H44 | C24 | C25 | C26 | 127.7° | 134.7° |
| H44 | C24 | C25 | H46 | 7.9° | 15.9° |
| H44 | C24 | C25 | H47 | 112.5° | 106.4° |
| H45 | C24 | C25 | C26 | 111.2° | 103.6° |
| H45 | C24 | C25 | H46 | 129.0° | 137.5° |
| H45 | C24 | C25 | H47 | 8.6° | 15.3° |
| C26 | C25 | H46 | H47 | 120.5° | 122.3° |
| C25 | C26 | H48 | H49 | 121.6° | 121.1° |
| C25 | C26 | N11 | C20 | 179.0° | 160.7° |
| H46 | C25 | C26 | H48 | 127.1° | 143.1° |
| H46 | C25 | C26 | H49 | 6.0° | 21.9° |
| H47 | C25 | C26 | H48 | 6.7° | 20.8° |
| H47 | C25 | C26 | H49 | 114.4° | 100.4° |
| H48 | C26 | N11 | C20 | 61.5° | 79.9° |
| H49 | C26 | N11 | C20 | 59.6° | 41.3° |
| C27 | N12 | H50 | C23 | 180.0° | 179.9° |
| N12 | C27 | C28 | C29 | 122.1° | 120.1° |
| N12 | C27 | C28 | H51 | 118.0° | 120.2° |
| N12 | C27 | C29 | H51 | 119.0° | 119.8° |
| N12 | C27 | C28 | O6 | 62.8° | 20.7° |
| N12 | C27 | C29 | C30 | 70.5° | 175.1° |
| N12 | C27 | C29 | C31 | 163.8° | 55.0° |
| N12 | C27 | C29 | H52 | 46.6° | 64.9° |
| N12 | C27 | C28 | N13 | 113.8° | 159.3° |
| H50 | N12 | C27 | C28 | 98.4° | 23.2° |
| H50 | N12 | C27 | C29 | 25.1° | 143.3° |
| H50 | N12 | C27 | H51 | 143.8° | 96.9° |
| C28 | C27 | C29 | H51 | 119.9° | 119.7° |
| C27 | C28 | O6 | N13 | 176.6° | 180.0° |
| C28 | C27 | C29 | C30 | 168.4° | 54.6° |
| C28 | C27 | C29 | C31 | 42.8° | 65.4° |
| C28 | C27 | C29 | H52 | 74.5° | 174.6° |
| C27 | C28 | N13 | C33 | 175.5° | 176.7° |
| C27 | C28 | N13 | C37 | 6.0° | 2.4° |
| C28 | C27 | N12 | C23 | 81.5° | 156.9° |
| C29 | C27 | C28 | O6 | 59.3° | 99.4° |
| C27 | C29 | C30 | C31 | 124.0° | 120.0° |
| C27 | C29 | C30 | H52 | 117.1° | 120.0° |
| C27 | C29 | C31 | H52 | 117.2° | 120.0° |
| C27 | C29 | C30 | C32 | 173.0° | 164.7° |
| C27 | C29 | C30 | H53 | 66.3° | 44.6° |
| C27 | C29 | C30 | H54 | 52.3° | 75.3° |
| C27 | C29 | C31 | H55 | 180.0° | 65.9° |
| C27 | C29 | C31 | H56 | 60.0° | 174.1° |
| C27 | C29 | C31 | H57 | 60.0° | 54.1° |
| C29 | C27 | N12 | C23 | 154.9° | 36.7° |
| C29 | C27 | C28 | N13 | 124.0° | 80.5° |
| H51 | C27 | C28 | O6 | 179.1° | 140.9° |
| H51 | C27 | C29 | C30 | 48.5° | 65.1° |
| H51 | C27 | C29 | C31 | 77.1° | 174.9° |
| H51 | C27 | C29 | H52 | 165.6° | 54.9° |
| H51 | C27 | N12 | C23 | 36.3° | 83.0° |
| H51 | C27 | C28 | N13 | 4.2° | 39.2° |
| O6 | C28 | N13 | C33 | 1.1° | 3.3° |
| O6 | C28 | N13 | C37 | 170.6° | 177.7° |
| C30 | C29 | C31 | H52 | 118.8° | 120.0° |
| C29 | C30 | C32 | H53 | 120.7° | 120.0° |
| C29 | C30 | C32 | H54 | 120.7° | 120.0° |
| C29 | C30 | H53 | H54 | 117.8° | 120.0° |
| C30 | C29 | C31 | H55 | 56.0° | 54.2° |
| C30 | C29 | C31 | H56 | 176.0° | 65.8° |
| C30 | C29 | C31 | H57 | 64.0° | 174.2° |
| C29 | C30 | C32 | H58 | 180.0° | 60.0° |
| C29 | C30 | C32 | H59 | 60.0° | 60.0° |
| C29 | C30 | C32 | H60 | 60.0° | 180.0° |
| C31 | C29 | C30 | C32 | 63.0° | 44.6° |
| C31 | C29 | C30 | H53 | 57.8° | 75.4° |
| C31 | C29 | C30 | H54 | 176.3° | 164.7° |
| C29 | C31 | H55 | H56 | 120.0° | 120.0° |
| C29 | C31 | H55 | H57 | 120.0° | 120.0° |
| C29 | C31 | H56 | H57 | 120.0° | 120.0° |
| H52 | C29 | C30 | C32 | 55.9° | 75.3° |
| H52 | C29 | C30 | H53 | 176.6° | 164.6° |
| H52 | C29 | C30 | H54 | 64.8° | 44.7° |
| H52 | C29 | C31 | H55 | 62.8° | 174.1° |
| H52 | C29 | C31 | H56 | 57.2° | 54.2° |
| H52 | C29 | C31 | H57 | 177.2° | 65.8° |
| C32 | C30 | H53 | H54 | 117.8° | 120.0° |
| C30 | C32 | H58 | H59 | 120.0° | 120.0° |
| C30 | C32 | H58 | H60 | 120.1° | 120.0° |
| C30 | C32 | H59 | H60 | 120.0° | 120.0° |
| H53 | C30 | C32 | H58 | 59.3° | 179.9° |
| H53 | C30 | C32 | H59 | 179.3° | 60.0° |
| H53 | C30 | C32 | H60 | 60.7° | 60.0° |
| H54 | C30 | C32 | H58 | 59.3° | 60.0° |
| H54 | C30 | C32 | H59 | 60.7° | 180.0° |
| H54 | C30 | C32 | H60 | 179.3° | 60.0° |
| H55 | C31 | H56 | H57 | 120.0° | 120.0° |
| H58 | C32 | H59 | H60 | 120.0° | 120.0° |
| C33 | N13 | C37 | C28 | 170.3° | 179.2° |
| N13 | C33 | C34 | C35 | 118.1° | 118.5° |
| N13 | C33 | C34 | H61 | 123.4° | 121.2° |
| N13 | C33 | C35 | H61 | 116.0° | 119.2° |
| N13 | C33 | C34 | O7 | 150.2° | 48.2° |
| N13 | C33 | C35 | C36 | 19.9° | 21.9° |
| N13 | C33 | C35 | H62 | 139.2° | 97.0° |
| N13 | C33 | C35 | H63 | 99.3° | 140.6° |
| C33 | N13 | C37 | C36 | 20.2° | 14.5° |
| C33 | N13 | C37 | H66 | 98.6° | 105.2° |
| C33 | N13 | C37 | H67 | 139.1° | 134.3° |
| N13 | C33 | C34 | N14 | 28.3° | 131.8° |
| C37 | N13 | C33 | C34 | 122.2° | 142.7° |
| C37 | N13 | C33 | C35 | 0.5° | 22.8° |
| C37 | N13 | C33 | H61 | 114.9° | 96.6° |
| N13 | C37 | C36 | C35 | 32.3° | 0.5° |
| N13 | C37 | C36 | H66 | 118.9° | 119.7° |
| N13 | C37 | C36 | H67 | 118.9° | 119.8° |
| N13 | C37 | C36 | H64 | 87.0° | 118.6° |
| N13 | C37 | C36 | H65 | 151.7° | 119.7° |
| N13 | C37 | H66 | H67 | 123.2° | 120.5° |
| C34 | C33 | C35 | H61 | 118.5° | 119.7° |
| C33 | C34 | O7 | N14 | 178.4° | 180.0° |
| C34 | C33 | C35 | C36 | 105.5° | 142.9° |
| C34 | C33 | C35 | H62 | 13.7° | 24.0° |
| C34 | C33 | C35 | H63 | 135.2° | 98.3° |
| C33 | C34 | N14 | C38 | 179.7° | 167.1° |
| C33 | C34 | N14 | H68 | 0.3° | 12.9° |
| C34 | C33 | N13 | C28 | 67.0° | 36.5° |
| C35 | C33 | C34 | O7 | 91.6° | 166.8° |
| C33 | C35 | C36 | H62 | 119.3° | 118.9° |
| C33 | C35 | C36 | H63 | 119.3° | 118.8° |
| C33 | C35 | H62 | H63 | 122.1° | 122.3° |
| C33 | C35 | C36 | C37 | 32.8° | 12.8° |
| C33 | C35 | C36 | H64 | 86.6° | 131.8° |
| C33 | C35 | C36 | H65 | 152.1° | 106.4° |
| C35 | C33 | N13 | C28 | 171.3° | 156.4° |
| C35 | C33 | C34 | N14 | 89.9° | 13.2° |
| H61 | C33 | C34 | O7 | 26.9° | 72.9° |
| H61 | C33 | C35 | C36 | 135.9° | 97.4° |
| H61 | C33 | C35 | H62 | 104.8° | 143.7° |
| H61 | C33 | C35 | H63 | 16.7° | 21.4° |
| H61 | C33 | N13 | C28 | 55.9° | 84.3° |
| H61 | C33 | C34 | N14 | 151.6° | 107.0° |
| O7 | C34 | N14 | C38 | 1.3° | 12.8° |
| O7 | C34 | N14 | H68 | 178.7° | 167.1° |
| C36 | C35 | H62 | H63 | 122.1° | 122.2° |
| C35 | C36 | C37 | H64 | 119.3° | 119.1° |
| C35 | C36 | C37 | H65 | 119.3° | 119.2° |
| C35 | C36 | H64 | H65 | 121.9° | 121.8° |
| C35 | C36 | C37 | H66 | 86.5° | 119.2° |
| C35 | C36 | C37 | H67 | 151.2° | 120.3° |
| H62 | C35 | C36 | C37 | 152.0° | 106.1° |
| H62 | C35 | C36 | H64 | 32.7° | 12.9° |
| H62 | C35 | C36 | H65 | 88.6° | 134.7° |
| H63 | C35 | C36 | C37 | 86.5° | 131.5° |
| H63 | C35 | C36 | H64 | 154.2° | 109.4° |
| H63 | C35 | C36 | H65 | 32.8° | 12.4° |
| C37 | C36 | H64 | H65 | 121.9° | 121.7° |
| C36 | C37 | H66 | H67 | 123.2° | 120.5° |
| C36 | C37 | N13 | C28 | 169.4° | 164.7° |
| H64 | C36 | C37 | H66 | 154.1° | 121.7° |
| H64 | C36 | C37 | H67 | 31.9° | 1.2° |
| H65 | C36 | C37 | H66 | 32.8° | 0.1° |
| H65 | C36 | C37 | H67 | 89.4° | 120.6° |
| H66 | C37 | N13 | C28 | 71.7° | 75.6° |
| H67 | C37 | N13 | C28 | 50.5° | 44.9° |
| C38 | N14 | H68 | C34 | 180.0° | 179.9° |
| N14 | C38 | C39 | C40 | 121.8° | 120.0° |
| N14 | C38 | C39 | H69 | 118.9° | 120.3° |
| N14 | C38 | C40 | H69 | 120.4° | 119.8° |
| N14 | C38 | C39 | O8 | 71.4° | 19.0° |
| N14 | C38 | C40 | C41 | 47.4° | 65.0° |
| N14 | C38 | C40 | H70 | 73.7° | 55.0° |
| N14 | C38 | C40 | H71 | 168.4° | 175.0° |
| N14 | C38 | C39 | N1 | 108.9° | 160.8° |
| H68 | N14 | C38 | C39 | 116.4° | 89.0° |
| H68 | N14 | C38 | C40 | 4.9° | 31.0° |
| H68 | N14 | C38 | H69 | 125.0° | 150.7° |
| C39 | C38 | C40 | H69 | 119.5° | 119.8° |
| C38 | C39 | O8 | N1 | 179.7° | 179.7° |
| C39 | C38 | C40 | C41 | 167.4° | 174.7° |
| C39 | C38 | C40 | H70 | 46.4° | 65.3° |
| C39 | C38 | C40 | H71 | 71.5° | 54.6° |
| C39 | C38 | N14 | C34 | 63.6° | 91.0° |
| C40 | C38 | C39 | O8 | 50.3° | 101.1° |
| C38 | C40 | C41 | H70 | 121.0° | 120.0° |
| C38 | C40 | C41 | H71 | 121.0° | 120.0° |
| C38 | C40 | H70 | H71 | 116.8° | 119.9° |
| C38 | C40 | C41 | C42 | 88.4° | 180.0° |
| C38 | C40 | C41 | H72 | 150.1° | 60.0° |
| C38 | C40 | C41 | H73 | 33.1° | 60.0° |
| C40 | C38 | C39 | N1 | 129.3° | 79.2° |
| C40 | C38 | N14 | C34 | 175.1° | 149.1° |
| H69 | C38 | C39 | O8 | 169.7° | 139.2° |
| H69 | C38 | C40 | C41 | 73.1° | 54.9° |
| H69 | C38 | C40 | H70 | 165.9° | 174.8° |
| H69 | C38 | C40 | H71 | 47.9° | 65.2° |
| H69 | C38 | C39 | N1 | 10.0° | 40.5° |
| H69 | C38 | N14 | C34 | 55.0° | 29.4° |
| C41 | C40 | H70 | H71 | 116.8° | 120.1° |
| C40 | C41 | C42 | H72 | 121.5° | 120.0° |
| C40 | C41 | C42 | H73 | 121.5° | 120.0° |
| C40 | C41 | H72 | H73 | 115.3° | 120.0° |
| C40 | C41 | C42 | O9 | 74.4° | 0.0° |
| C40 | C41 | C42 | O10 | 106.8° | 180.0° |
| H70 | C40 | C41 | C42 | 32.6° | 60.0° |
| H70 | C40 | C41 | H72 | 88.9° | 180.0° |
| H70 | C40 | C41 | H73 | 154.1° | 60.0° |
| H71 | C40 | C41 | C42 | 150.6° | 60.0° |
| H71 | C40 | C41 | H72 | 29.1° | 60.0° |
| H71 | C40 | C41 | H73 | 87.9° | 180.0° |
| C42 | C41 | H72 | H73 | 115.3° | 120.0° |
| C41 | C42 | O9 | O10 | 178.8° | 180.0° |
| C41 | C42 | O10 | H74 | 178.8° | 180.0° |
| H72 | C41 | C42 | O9 | 164.1° | 120.0° |
| H72 | C41 | C42 | O10 | 14.7° | 60.0° |
| H73 | C41 | C42 | O9 | 47.1° | 120.0° |
| H73 | C41 | C42 | O10 | 131.7° | 60.0° |
| O9 | C42 | O10 | H74 | 0.0° | 0.1° |
