PRD_000396
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C11 | sing | 1.53Å | 1.52Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C12 | sing | 1.46Å | 1.48Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | N3 | sing | 1.47Å | 1.48Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N3 | C17 | sing | 1.37Å | 1.34Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | N4 | sing | 1.33Å | 1.33Å | |
| C17 | N5 | doub | 1.33Å | 1.32Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| N4 | H29 | sing | 0.97Å | 1.00Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| N6 | C18 | sing | 1.47Å | 1.45Å | |
| N6 | C19 | sing | 1.47Å | 1.43Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.51Å | 1.48Å | |
| C19 | C26 | sing | 1.51Å | 1.50Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.35Å | Aromatic |
| C21 | H36 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.35Å | Aromatic |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.34Å | Aromatic |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | O4 | doub | 1.21Å | 1.21Å | |
| N7 | C27 | sing | 1.46Å | 1.46Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.51Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | O5 | doub | 1.21Å | 1.23Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | S1 | sing | 1.81Å | 1.81Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å | |
| S1 | C31 | sing | 1.81Å | 1.60Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C31 | H49 | sing | 1.09Å | 1.10Å | |
| N8 | C32 | sing | 1.47Å | 1.45Å | |
| N8 | H50 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C32 | C34 | sing | 1.53Å | 1.50Å | |
| C32 | H51 | sing | 1.09Å | 1.10Å | |
| C33 | O6 | doub | 1.21Å | 1.24Å | |
| C34 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | H53 | sing | 1.09Å | 1.10Å | |
| C34 | H54 | sing | 1.09Å | 1.10Å | |
| N9 | C35 | sing | 1.46Å | 1.45Å | |
| N9 | H55 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.50Å | |
| C35 | C37 | sing | 1.53Å | 1.51Å | |
| C35 | H56 | sing | 1.09Å | 1.10Å | |
| C36 | O7 | doub | 1.21Å | 1.21Å | |
| C37 | O8 | sing | 1.43Å | 1.43Å | |
| C37 | H57 | sing | 1.09Å | 1.10Å | |
| C37 | H58 | sing | 1.09Å | 1.10Å | |
| O8 | H59 | sing | 0.97Å | 0.95Å | |
| N10 | C38 | sing | 1.46Å | 1.47Å | |
| N10 | H60 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.53Å | 1.57Å | |
| C38 | C43 | sing | 1.51Å | 1.55Å | |
| C38 | H61 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.51Å | |
| C39 | C41 | sing | 1.53Å | 1.49Å | |
| C39 | C42 | sing | 1.53Å | 1.53Å | |
| C40 | H62 | sing | 1.09Å | 1.10Å | |
| C40 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | H64 | sing | 1.09Å | 1.10Å | |
| C41 | H65 | sing | 1.09Å | 1.10Å | |
| C41 | H66 | sing | 1.09Å | 1.10Å | |
| C41 | H67 | sing | 1.09Å | 1.10Å | |
| C42 | H68 | sing | 1.09Å | 1.10Å | |
| C42 | H69 | sing | 1.09Å | 1.10Å | |
| C42 | H70 | sing | 1.09Å | 1.10Å | |
| C43 | O9 | doub | 1.21Å | 1.25Å | |
| N11 | H71 | sing | 0.97Å | 1.00Å | |
| N11 | H72 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C13 | N6 | sing | 1.35Å | 1.31Å | |
| C26 | N7 | sing | 1.35Å | 1.34Å | |
| C36 | N10 | sing | 1.35Å | 1.33Å | |
| C43 | N11 | sing | 1.35Å | 1.33Å | |
| C28 | N8 | sing | 1.35Å | 1.32Å | |
| C33 | N9 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.7° | 120.0° |
| O1 | C1 | N1 | 123.2° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C2 | C1 | N1 | 117.1° | 120.1° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.6° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 117.4° | 120.0° |
| N1 | C3 | C4 | 105.5° | 109.5° |
| N1 | C3 | C5 | 108.1° | 109.5° |
| N1 | C3 | H5 | 112.7° | 109.5° |
| C3 | N1 | C1 | 125.2° | 120.1° |
| H4 | N1 | C1 | 117.4° | 120.0° |
| C4 | C3 | C5 | 106.0° | 109.5° |
| C4 | C3 | H5 | 112.1° | 109.4° |
| C3 | C4 | O2 | 119.0° | 120.0° |
| C3 | C4 | N2 | 117.8° | 120.0° |
| C5 | C3 | H5 | 112.0° | 109.4° |
| C3 | C5 | C6 | 126.6° | 109.5° |
| C3 | C5 | H6 | 105.1° | 109.4° |
| C3 | C5 | H7 | 105.0° | 109.5° |
| O2 | C4 | N2 | 122.8° | 120.0° |
| C6 | C5 | H6 | 105.0° | 109.5° |
| C6 | C5 | H7 | 105.1° | 109.5° |
| C5 | C6 | C7 | 111.2° | 109.4° |
| C5 | C6 | C11 | 109.7° | 109.5° |
| C5 | C6 | H8 | 108.6° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C7 | C6 | C11 | 110.2° | 109.5° |
| C7 | C6 | H8 | 108.6° | 109.5° |
| C6 | C7 | C8 | 111.3° | 109.5° |
| C6 | C7 | H9 | 109.0° | 109.5° |
| C6 | C7 | H10 | 109.0° | 109.5° |
| C11 | C6 | H8 | 108.5° | 109.5° |
| C6 | C11 | C10 | 112.7° | 109.5° |
| C6 | C11 | H17 | 108.7° | 109.5° |
| C6 | C11 | H18 | 108.6° | 109.5° |
| C8 | C7 | H9 | 109.0° | 109.4° |
| C8 | C7 | H10 | 109.0° | 109.4° |
| C7 | C8 | C9 | 108.1° | 109.5° |
| C7 | C8 | H11 | 109.8° | 109.5° |
| C7 | C8 | H12 | 109.8° | 109.4° |
| H9 | C7 | H10 | 109.4° | 109.5° |
| C9 | C8 | H11 | 109.8° | 109.5° |
| C9 | C8 | H12 | 109.8° | 109.5° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C8 | C9 | H13 | 108.9° | 109.5° |
| C8 | C9 | H14 | 108.9° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| C10 | C9 | H13 | 108.9° | 109.5° |
| C10 | C9 | H14 | 108.9° | 109.4° |
| C9 | C10 | C11 | 109.3° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.4° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| C11 | C10 | H15 | 109.5° | 109.5° |
| C11 | C10 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 108.6° | 109.4° |
| C10 | C11 | H18 | 108.7° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| C12 | N2 | H19 | 119.1° | 120.0° |
| N2 | C12 | C13 | 109.5° | 109.5° |
| N2 | C12 | C14 | 110.7° | 109.5° |
| N2 | C12 | H20 | 109.2° | 109.5° |
| C12 | N2 | C4 | 121.8° | 120.0° |
| H19 | N2 | C4 | 119.1° | 120.0° |
| C13 | C12 | C14 | 111.1° | 109.4° |
| C13 | C12 | H20 | 108.3° | 109.5° |
| C12 | C13 | O3 | 121.0° | 120.0° |
| C12 | C13 | N6 | 119.2° | 120.0° |
| C14 | C12 | H20 | 108.0° | 109.5° |
| C12 | C14 | C15 | 116.6° | 109.4° |
| C12 | C14 | H21 | 107.7° | 109.5° |
| C12 | C14 | H22 | 107.7° | 109.5° |
| O3 | C13 | N6 | 119.7° | 120.0° |
| C15 | C14 | H21 | 107.7° | 109.4° |
| C15 | C14 | H22 | 107.7° | 109.5° |
| C14 | C15 | C16 | 114.4° | 109.4° |
| C14 | C15 | H23 | 108.2° | 109.5° |
| C14 | C15 | H24 | 108.2° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| C16 | C15 | H23 | 108.2° | 109.5° |
| C16 | C15 | H24 | 108.2° | 109.5° |
| C15 | C16 | N3 | 115.5° | 109.4° |
| C15 | C16 | H25 | 107.9° | 109.5° |
| C15 | C16 | H26 | 108.0° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.4° |
| N3 | C16 | H25 | 108.0° | 109.5° |
| N3 | C16 | H26 | 107.9° | 109.5° |
| C16 | N3 | C17 | 122.7° | 120.0° |
| C16 | N3 | H27 | 118.6° | 120.0° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| C17 | N3 | H27 | 118.6° | 120.0° |
| N3 | C17 | N4 | 119.3° | 120.0° |
| N3 | C17 | N5 | 122.4° | 120.0° |
| N4 | C17 | N5 | 118.3° | 120.0° |
| C17 | N4 | H28 | 120.0° | 120.0° |
| C17 | N4 | H29 | 120.0° | 120.0° |
| C17 | N5 | H30 | 120.0° | 120.0° |
| C17 | N5 | H31 | 120.0° | 120.0° |
| H28 | N4 | H29 | 120.0° | 120.0° |
| H30 | N5 | H31 | 120.0° | 120.0° |
| C18 | N6 | C19 | 120.5° | 120.0° |
| N6 | C18 | H32 | 109.5° | 109.5° |
| N6 | C18 | H33 | 109.5° | 109.4° |
| N6 | C18 | H34 | 109.5° | 109.5° |
| C18 | N6 | C13 | 117.3° | 120.0° |
| N6 | C19 | C20 | 112.3° | 109.4° |
| N6 | C19 | C26 | 108.8° | 109.5° |
| N6 | C19 | H35 | 110.3° | 109.4° |
| C19 | N6 | C13 | 116.0° | 120.0° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| H32 | C18 | H34 | 109.5° | 109.5° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| C20 | C19 | C26 | 106.3° | 109.5° |
| C20 | C19 | H35 | 109.6° | 109.5° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| C19 | C20 | C22 | 120.7° | 120.0° |
| C26 | C19 | H35 | 109.4° | 109.5° |
| C19 | C26 | O4 | 118.2° | 120.0° |
| C19 | C26 | N7 | 118.2° | 120.0° |
| C21 | C20 | C22 | 118.1° | 120.0° |
| C20 | C21 | C23 | 120.4° | 120.0° |
| C20 | C21 | H36 | 119.8° | 120.0° |
| C20 | C22 | C24 | 121.1° | 120.0° |
| C20 | C22 | H37 | 119.5° | 120.0° |
| C23 | C21 | H36 | 119.8° | 120.0° |
| C21 | C23 | C25 | 120.6° | 120.0° |
| C21 | C23 | H38 | 119.7° | 120.0° |
| C24 | C22 | H37 | 119.4° | 120.0° |
| C22 | C24 | C25 | 119.7° | 120.0° |
| C22 | C24 | H39 | 120.1° | 120.0° |
| C25 | C23 | H38 | 119.7° | 120.0° |
| C23 | C25 | C24 | 120.1° | 120.0° |
| C23 | C25 | H40 | 119.9° | 120.0° |
| C25 | C24 | H39 | 120.1° | 120.0° |
| C24 | C25 | H40 | 120.0° | 120.0° |
| O4 | C26 | N7 | 123.6° | 120.0° |
| C27 | N7 | H41 | 119.5° | 120.0° |
| N7 | C27 | C28 | 101.2° | 109.5° |
| N7 | C27 | C29 | 112.6° | 109.5° |
| N7 | C27 | H42 | 110.9° | 109.5° |
| C27 | N7 | C26 | 121.0° | 120.0° |
| H41 | N7 | C26 | 119.5° | 120.0° |
| C28 | C27 | C29 | 111.5° | 109.5° |
| C28 | C27 | H42 | 110.1° | 109.4° |
| C27 | C28 | O5 | 120.2° | 120.0° |
| C27 | C28 | N8 | 116.7° | 120.0° |
| C29 | C27 | H42 | 110.2° | 109.5° |
| C27 | C29 | C30 | 114.2° | 109.5° |
| C27 | C29 | H43 | 108.3° | 109.5° |
| C27 | C29 | H44 | 108.3° | 109.6° |
| O5 | C28 | N8 | 122.8° | 120.0° |
| C30 | C29 | H43 | 108.3° | 109.5° |
| C30 | C29 | H44 | 108.3° | 109.5° |
| C29 | C30 | S1 | 119.6° | 109.5° |
| C29 | C30 | H45 | 106.9° | 109.5° |
| C29 | C30 | H46 | 106.9° | 109.4° |
| H43 | C29 | H44 | 109.5° | 109.4° |
| S1 | C30 | H45 | 106.9° | 109.5° |
| S1 | C30 | H46 | 106.9° | 109.4° |
| C30 | S1 | C31 | 101.7° | 103.0° |
| H45 | C30 | H46 | 109.5° | 109.5° |
| S1 | C31 | H47 | 109.5° | 109.5° |
| S1 | C31 | H48 | 109.4° | 109.5° |
| S1 | C31 | H49 | 109.5° | 109.5° |
| H47 | C31 | H48 | 109.5° | 109.5° |
| H47 | C31 | H49 | 109.5° | 109.5° |
| H48 | C31 | H49 | 109.5° | 109.5° |
| C32 | N8 | H50 | 118.8° | 120.0° |
| N8 | C32 | C33 | 114.2° | 109.5° |
| N8 | C32 | C34 | 108.9° | 109.5° |
| N8 | C32 | H51 | 108.5° | 109.5° |
| C32 | N8 | C28 | 122.4° | 120.0° |
| H50 | N8 | C28 | 118.8° | 120.0° |
| C33 | C32 | C34 | 109.9° | 109.5° |
| C33 | C32 | H51 | 107.5° | 109.4° |
| C32 | C33 | O6 | 121.4° | 120.0° |
| C32 | C33 | N9 | 116.5° | 120.0° |
| C34 | C32 | H51 | 107.7° | 109.5° |
| C32 | C34 | H52 | 109.5° | 109.5° |
| C32 | C34 | H53 | 109.5° | 109.4° |
| C32 | C34 | H54 | 109.5° | 109.5° |
| O6 | C33 | N9 | 122.1° | 120.0° |
| H52 | C34 | H53 | 109.4° | 109.4° |
| H52 | C34 | H54 | 109.4° | 109.5° |
| H53 | C34 | H54 | 109.5° | 109.4° |
| C35 | N9 | H55 | 119.3° | 120.0° |
| N9 | C35 | C36 | 101.1° | 109.5° |
| N9 | C35 | C37 | 109.1° | 109.4° |
| N9 | C35 | H56 | 112.8° | 109.5° |
| C35 | N9 | C33 | 121.4° | 120.0° |
| H55 | N9 | C33 | 119.3° | 120.0° |
| C36 | C35 | C37 | 109.4° | 109.5° |
| C36 | C35 | H56 | 112.0° | 109.5° |
| C35 | C36 | O7 | 118.2° | 120.0° |
| C35 | C36 | N10 | 120.0° | 120.0° |
| C37 | C35 | H56 | 111.9° | 109.5° |
| C35 | C37 | O8 | 108.4° | 109.5° |
| C35 | C37 | H57 | 109.7° | 109.5° |
| C35 | C37 | H58 | 109.7° | 109.5° |
| O7 | C36 | N10 | 121.7° | 120.0° |
| O8 | C37 | H57 | 109.7° | 109.5° |
| O8 | C37 | H58 | 109.7° | 109.5° |
| C37 | O8 | H59 | 109.5° | 114.0° |
| H57 | C37 | H58 | 109.5° | 109.5° |
| C38 | N10 | H60 | 120.5° | 120.0° |
| N10 | C38 | C39 | 111.5° | 109.5° |
| N10 | C38 | C43 | 115.4° | 109.5° |
| N10 | C38 | H61 | 105.9° | 109.5° |
| C38 | N10 | C36 | 119.1° | 120.0° |
| H60 | N10 | C36 | 120.4° | 120.0° |
| C39 | C38 | C43 | 113.2° | 109.4° |
| C39 | C38 | H61 | 104.8° | 109.5° |
| C38 | C39 | C40 | 110.2° | 109.5° |
| C38 | C39 | C41 | 109.3° | 109.5° |
| C38 | C39 | C42 | 112.1° | 109.4° |
| C43 | C38 | H61 | 105.0° | 109.5° |
| C38 | C43 | O9 | 120.2° | 120.0° |
| C38 | C43 | N11 | 113.3° | 120.0° |
| C40 | C39 | C41 | 108.1° | 109.5° |
| C40 | C39 | C42 | 110.2° | 109.4° |
| C39 | C40 | H62 | 109.5° | 109.5° |
| C39 | C40 | H63 | 109.5° | 109.5° |
| C39 | C40 | H64 | 109.5° | 109.5° |
| C41 | C39 | C42 | 106.8° | 109.5° |
| C39 | C41 | H65 | 109.5° | 109.5° |
| C39 | C41 | H66 | 109.5° | 109.4° |
| C39 | C41 | H67 | 109.4° | 109.4° |
| C39 | C42 | H68 | 109.5° | 109.5° |
| C39 | C42 | H69 | 109.5° | 109.5° |
| C39 | C42 | H70 | 109.5° | 109.5° |
| H62 | C40 | H63 | 109.5° | 109.4° |
| H62 | C40 | H64 | 109.4° | 109.5° |
| H63 | C40 | H64 | 109.5° | 109.4° |
| H65 | C41 | H66 | 109.4° | 109.5° |
| H65 | C41 | H67 | 109.5° | 109.5° |
| H66 | C41 | H67 | 109.4° | 109.4° |
| H68 | C42 | H69 | 109.4° | 109.5° |
| H68 | C42 | H70 | 109.4° | 109.5° |
| H69 | C42 | H70 | 109.5° | 109.4° |
| O9 | C43 | N11 | 121.9° | 120.0° |
| H71 | N11 | H72 | 120.0° | 120.0° |
| H71 | N11 | C43 | 120.0° | 120.0° |
| H72 | N11 | C43 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.1° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.1° |
| O1 | C1 | N1 | C3 | 2.2° | 0.0° |
| O1 | C1 | N1 | H4 | 177.9° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | N1 | C3 | 179.8° | 179.7° |
| C2 | C1 | N1 | H4 | 0.2° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.1° |
| H1 | C2 | C1 | N1 | 178.1° | 179.7° |
| H2 | C2 | C1 | N1 | 61.9° | 59.7° |
| H3 | C2 | C1 | N1 | 58.1° | 60.2° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 114.5° | 120.0° |
| N1 | C3 | C4 | H5 | 123.1° | 120.0° |
| N1 | C3 | C5 | H5 | 124.8° | 120.1° |
| N1 | C3 | C4 | O2 | 30.9° | 20.0° |
| N1 | C3 | C5 | C6 | 108.0° | 65.0° |
| N1 | C3 | C5 | H6 | 14.3° | 55.0° |
| N1 | C3 | C5 | H7 | 129.8° | 174.9° |
| N1 | C3 | C4 | N2 | 155.3° | 160.0° |
| H4 | N1 | C3 | C4 | 98.9° | 120.0° |
| H4 | N1 | C3 | C5 | 14.1° | 120.0° |
| H4 | N1 | C3 | H5 | 138.4° | 0.0° |
| C4 | C3 | C5 | H5 | 122.5° | 119.9° |
| C3 | C4 | O2 | N2 | 173.5° | 180.0° |
| C4 | C3 | C5 | C6 | 139.3° | 175.0° |
| C4 | C3 | C5 | H6 | 98.4° | 65.0° |
| C4 | C3 | C5 | H7 | 17.0° | 54.9° |
| C3 | C4 | N2 | C12 | 179.4° | 180.0° |
| C3 | C4 | N2 | H19 | 0.6° | 0.1° |
| C4 | C3 | N1 | C1 | 81.0° | 60.0° |
| C5 | C3 | C4 | O2 | 83.6° | 100.0° |
| C3 | C5 | C6 | H6 | 122.3° | 120.0° |
| C3 | C5 | C6 | H7 | 122.3° | 120.0° |
| C3 | C5 | H6 | H7 | 112.3° | 119.9° |
| C3 | C5 | C6 | C7 | 10.5° | 175.0° |
| C3 | C5 | C6 | C11 | 132.6° | 65.0° |
| C3 | C5 | C6 | H8 | 109.0° | 55.0° |
| C5 | C3 | N1 | C1 | 165.9° | 60.0° |
| C5 | C3 | C4 | N2 | 90.2° | 80.0° |
| H5 | C3 | C4 | O2 | 154.0° | 140.0° |
| H5 | C3 | C5 | C6 | 16.8° | 55.0° |
| H5 | C3 | C5 | H6 | 139.1° | 175.1° |
| H5 | C3 | C5 | H7 | 105.5° | 65.0° |
| H5 | C3 | N1 | C1 | 41.6° | 180.0° |
| H5 | C3 | C4 | N2 | 32.2° | 40.0° |
| O2 | C4 | N2 | C12 | 7.0° | 0.0° |
| O2 | C4 | N2 | H19 | 173.0° | 180.0° |
| C6 | C5 | H6 | H7 | 112.4° | 120.1° |
| C5 | C6 | C7 | C11 | 121.8° | 120.0° |
| C5 | C6 | C7 | H8 | 119.5° | 120.0° |
| C5 | C6 | C11 | H8 | 118.5° | 120.0° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H9 | 60.1° | 60.0° |
| C5 | C6 | C7 | H10 | 59.3° | 60.1° |
| C5 | C6 | C11 | C10 | 177.0° | 180.0° |
| C5 | C6 | C11 | H17 | 56.5° | 60.0° |
| C5 | C6 | C11 | H18 | 62.5° | 60.0° |
| H6 | C5 | C6 | C7 | 111.8° | 55.0° |
| H6 | C5 | C6 | C11 | 10.3° | 175.0° |
| H6 | C5 | C6 | H8 | 128.8° | 65.0° |
| H7 | C5 | C6 | C7 | 132.8° | 65.0° |
| H7 | C5 | C6 | C11 | 105.1° | 55.0° |
| H7 | C5 | C6 | H8 | 13.3° | 175.0° |
| C7 | C6 | C11 | H8 | 118.8° | 120.0° |
| C6 | C7 | C8 | H9 | 120.3° | 120.0° |
| C6 | C7 | C8 | H10 | 120.3° | 120.0° |
| C6 | C7 | H9 | H10 | 119.1° | 120.1° |
| C6 | C7 | C8 | C9 | 60.3° | 60.0° |
| C6 | C7 | C8 | H11 | 59.5° | 60.0° |
| C6 | C7 | C8 | H12 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 54.3° | 60.0° |
| C7 | C6 | C11 | H17 | 66.2° | 60.0° |
| C7 | C6 | C11 | H18 | 174.7° | 180.0° |
| C11 | C6 | C7 | C8 | 57.8° | 60.0° |
| C11 | C6 | C7 | H9 | 178.1° | 180.0° |
| C11 | C6 | C7 | H10 | 62.5° | 59.9° |
| C6 | C11 | C10 | C9 | 53.6° | 60.0° |
| C6 | C11 | C10 | H17 | 120.5° | 120.0° |
| C6 | C11 | C10 | H18 | 120.5° | 120.0° |
| C6 | C11 | C10 | H15 | 66.3° | 60.0° |
| C6 | C11 | C10 | H16 | 173.6° | 180.0° |
| C6 | C11 | H17 | H18 | 118.5° | 120.0° |
| H8 | C6 | C7 | C8 | 60.9° | 60.0° |
| H8 | C6 | C7 | H9 | 59.4° | 60.0° |
| H8 | C6 | C7 | H10 | 178.8° | 179.9° |
| H8 | C6 | C11 | C10 | 64.5° | 60.0° |
| H8 | C6 | C11 | H17 | 175.0° | 180.0° |
| H8 | C6 | C11 | H18 | 56.0° | 60.0° |
| C8 | C7 | H9 | H10 | 119.2° | 120.0° |
| C7 | C8 | C9 | H11 | 119.8° | 120.0° |
| C7 | C8 | C9 | H12 | 119.8° | 120.0° |
| C7 | C8 | H11 | H12 | 120.6° | 120.0° |
| C7 | C8 | C9 | C10 | 60.3° | 60.0° |
| C7 | C8 | C9 | H13 | 179.4° | 180.0° |
| C7 | C8 | C9 | H14 | 60.0° | 60.0° |
| H9 | C7 | C8 | C9 | 179.4° | 180.0° |
| H9 | C7 | C8 | H11 | 60.8° | 60.0° |
| H9 | C7 | C8 | H12 | 59.6° | 60.0° |
| H10 | C7 | C8 | C9 | 60.0° | 60.0° |
| H10 | C7 | C8 | H11 | 179.8° | 180.0° |
| H10 | C7 | C8 | H12 | 59.8° | 60.0° |
| C9 | C8 | H11 | H12 | 120.6° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 120.0° |
| C8 | C9 | C10 | H14 | 120.3° | 120.0° |
| C8 | C9 | H13 | H14 | 119.0° | 120.0° |
| C8 | C9 | C10 | C11 | 56.8° | 60.0° |
| C8 | C9 | C10 | H15 | 63.2° | 60.0° |
| C8 | C9 | C10 | H16 | 176.8° | 180.0° |
| H11 | C8 | C9 | C10 | 59.5° | 60.0° |
| H11 | C8 | C9 | H13 | 60.9° | 60.0° |
| H11 | C8 | C9 | H14 | 179.8° | 180.0° |
| H12 | C8 | C9 | C10 | 179.9° | 179.9° |
| H12 | C8 | C9 | H13 | 59.6° | 60.0° |
| H12 | C8 | C9 | H14 | 59.8° | 60.0° |
| C10 | C9 | H13 | H14 | 119.0° | 120.0° |
| C9 | C10 | C11 | H15 | 120.0° | 120.0° |
| C9 | C10 | C11 | H16 | 120.0° | 120.1° |
| C9 | C10 | H15 | H16 | 120.1° | 120.0° |
| C9 | C10 | C11 | H17 | 66.8° | 60.0° |
| C9 | C10 | C11 | H18 | 174.1° | 180.0° |
| H13 | C9 | C10 | C11 | 177.1° | 180.0° |
| H13 | C9 | C10 | H15 | 57.1° | 60.0° |
| H13 | C9 | C10 | H16 | 62.9° | 60.0° |
| H14 | C9 | C10 | C11 | 63.5° | 60.0° |
| H14 | C9 | C10 | H15 | 176.5° | 180.0° |
| H14 | C9 | C10 | H16 | 56.5° | 60.1° |
| C11 | C10 | H15 | H16 | 120.0° | 120.0° |
| C10 | C11 | H17 | H18 | 118.5° | 120.0° |
| H15 | C10 | C11 | H17 | 173.2° | 180.0° |
| H15 | C10 | C11 | H18 | 54.1° | 60.0° |
| H16 | C10 | C11 | H17 | 53.1° | 60.1° |
| H16 | C10 | C11 | H18 | 65.9° | 60.0° |
| C12 | N2 | H19 | C4 | 180.0° | 180.0° |
| N2 | C12 | C13 | C14 | 122.6° | 120.0° |
| N2 | C12 | C13 | H20 | 119.0° | 120.0° |
| N2 | C12 | C14 | H20 | 119.5° | 120.0° |
| N2 | C12 | C13 | O3 | 31.3° | 0.0° |
| N2 | C12 | C14 | C15 | 62.8° | 65.0° |
| N2 | C12 | C14 | H21 | 58.2° | 54.9° |
| N2 | C12 | C14 | H22 | 176.2° | 175.0° |
| N2 | C12 | C13 | N6 | 145.2° | 180.0° |
| H19 | N2 | C12 | C13 | 63.9° | 25.0° |
| H19 | N2 | C12 | C14 | 58.9° | 95.0° |
| H19 | N2 | C12 | H20 | 177.7° | 145.1° |
| C13 | C12 | C14 | H20 | 118.6° | 120.0° |
| C12 | C13 | O3 | N6 | 176.4° | 180.0° |
| C13 | C12 | C14 | C15 | 175.2° | 175.0° |
| C13 | C12 | C14 | H21 | 63.7° | 65.0° |
| C13 | C12 | C14 | H22 | 54.2° | 55.0° |
| C12 | C13 | N6 | C18 | 27.7° | 0.0° |
| C12 | C13 | N6 | C19 | 179.6° | 180.0° |
| C13 | C12 | N2 | C4 | 116.1° | 155.0° |
| C14 | C12 | C13 | O3 | 91.3° | 120.0° |
| C12 | C14 | C15 | H21 | 121.1° | 119.9° |
| C12 | C14 | C15 | H22 | 121.0° | 120.0° |
| C12 | C14 | H21 | H22 | 116.8° | 120.1° |
| C12 | C14 | C15 | C16 | 146.9° | NaN° |
| C12 | C14 | C15 | H23 | 26.2° | 60.0° |
| C12 | C14 | C15 | H24 | 92.3° | 60.0° |
| C14 | C12 | N2 | C4 | 121.1° | 85.0° |
| C14 | C12 | C13 | N6 | 92.3° | 60.0° |
| H20 | C12 | C13 | O3 | 150.2° | 120.0° |
| H20 | C12 | C14 | C15 | 56.6° | 55.0° |
| H20 | C12 | C14 | H21 | 177.7° | 174.9° |
| H20 | C12 | C14 | H22 | 64.4° | 65.0° |
| H20 | C12 | N2 | C4 | 2.3° | 35.0° |
| H20 | C12 | C13 | N6 | 26.2° | 60.0° |
| O3 | C13 | N6 | C18 | 148.8° | 180.0° |
| O3 | C13 | N6 | C19 | 3.9° | 0.0° |
| C15 | C14 | H21 | H22 | 116.8° | 120.0° |
| C14 | C15 | C16 | H23 | 120.7° | 120.0° |
| C14 | C15 | C16 | H24 | 120.8° | 120.0° |
| C14 | C15 | H23 | H24 | 117.8° | 120.0° |
| C14 | C15 | C16 | N3 | 156.5° | 180.0° |
| C14 | C15 | C16 | H25 | 35.6° | 60.0° |
| C14 | C15 | C16 | H26 | 82.6° | 60.0° |
| H21 | C14 | C15 | C16 | 92.0° | 60.1° |
| H21 | C14 | C15 | H23 | 147.3° | 180.0° |
| H21 | C14 | C15 | H24 | 28.8° | 60.0° |
| H22 | C14 | C15 | C16 | 25.9° | 60.0° |
| H22 | C14 | C15 | H23 | 94.8° | 60.0° |
| H22 | C14 | C15 | H24 | 146.7° | 180.0° |
| C16 | C15 | H23 | H24 | 117.8° | 120.0° |
| C15 | C16 | N3 | H25 | 120.9° | 120.0° |
| C15 | C16 | N3 | H26 | 120.9° | 120.0° |
| C15 | C16 | H25 | H26 | 117.3° | 120.0° |
| C15 | C16 | N3 | C17 | 121.1° | 180.0° |
| C15 | C16 | N3 | H27 | 58.9° | 0.0° |
| H23 | C15 | C16 | N3 | 82.8° | 60.0° |
| H23 | C15 | C16 | H25 | 156.3° | 180.0° |
| H23 | C15 | C16 | H26 | 38.1° | 60.0° |
| H24 | C15 | C16 | N3 | 35.8° | 60.0° |
| H24 | C15 | C16 | H25 | 85.1° | 60.0° |
| H24 | C15 | C16 | H26 | 156.6° | 180.0° |
| N3 | C16 | H25 | H26 | 117.2° | 120.0° |
| C16 | N3 | C17 | H27 | 180.0° | 180.0° |
| C16 | N3 | C17 | N4 | 0.1° | 0.0° |
| C16 | N3 | C17 | N5 | 179.9° | 180.0° |
| H25 | C16 | N3 | C17 | 0.2° | 60.0° |
| H25 | C16 | N3 | H27 | 179.8° | 120.0° |
| H26 | C16 | N3 | C17 | 118.1° | 60.0° |
| H26 | C16 | N3 | H27 | 61.9° | 120.0° |
| N3 | C17 | N4 | N5 | 179.9° | 180.0° |
| N3 | C17 | N4 | H28 | 179.8° | 0.0° |
| N3 | C17 | N4 | H29 | 0.1° | 180.0° |
| N3 | C17 | N5 | H30 | 179.9° | 0.0° |
| N3 | C17 | N5 | H31 | 0.2° | 180.0° |
| H27 | N3 | C17 | N4 | 179.9° | 180.0° |
| H27 | N3 | C17 | N5 | 0.1° | 0.0° |
| C17 | N4 | H28 | H29 | 180.0° | 180.0° |
| N4 | C17 | N5 | H30 | 0.0° | 180.0° |
| N4 | C17 | N5 | H31 | 180.0° | 0.0° |
| N5 | C17 | N4 | H28 | 0.0° | 180.0° |
| N5 | C17 | N4 | H29 | 180.0° | 0.0° |
| C17 | N5 | H30 | H31 | 180.0° | 180.0° |
| C18 | N6 | C19 | C13 | 151.8° | 179.9° |
| N6 | C18 | H32 | H33 | 120.0° | 120.0° |
| N6 | C18 | H32 | H34 | 120.0° | 120.0° |
| N6 | C18 | H33 | H34 | 120.0° | 120.0° |
| C18 | N6 | C19 | C20 | 4.8° | 54.6° |
| C18 | N6 | C19 | C26 | 112.6° | 65.4° |
| C18 | N6 | C19 | H35 | 127.4° | 174.5° |
| C19 | N6 | C18 | H32 | 180.0° | 84.1° |
| C19 | N6 | C18 | H33 | 60.0° | 35.9° |
| C19 | N6 | C18 | H34 | 60.0° | 155.9° |
| N6 | C19 | C20 | C26 | 118.9° | 120.0° |
| N6 | C19 | C20 | H35 | 123.0° | 119.9° |
| N6 | C19 | C26 | H35 | 120.6° | 120.0° |
| N6 | C19 | C20 | C21 | 73.1° | 89.8° |
| N6 | C19 | C20 | C22 | 113.6° | 90.0° |
| N6 | C19 | C26 | O4 | 23.8° | 0.1° |
| N6 | C19 | C26 | N7 | 154.2° | 180.0° |
| H32 | C18 | H33 | H34 | 120.0° | 120.0° |
| H32 | C18 | N6 | C13 | 28.6° | 95.8° |
| H33 | C18 | N6 | C13 | 148.6° | 144.2° |
| H34 | C18 | N6 | C13 | 91.4° | 24.2° |
| C20 | C19 | C26 | H35 | 118.2° | 120.1° |
| C19 | C20 | C21 | C22 | 173.4° | 179.8° |
| C19 | C20 | C21 | C23 | 172.4° | 180.0° |
| C19 | C20 | C21 | H36 | 7.6° | 0.0° |
| C19 | C20 | C22 | C24 | 172.4° | 179.9° |
| C19 | C20 | C22 | H37 | 7.6° | 0.1° |
| C20 | C19 | C26 | O4 | 97.3° | 120.0° |
| C20 | C19 | N6 | C13 | 147.0° | 125.5° |
| C20 | C19 | C26 | N7 | 84.6° | 60.1° |
| C26 | C19 | C20 | C21 | 168.0° | 150.2° |
| C26 | C19 | C20 | C22 | 5.3° | 30.0° |
| C19 | C26 | O4 | N7 | 177.9° | 179.9° |
| C19 | C26 | N7 | C27 | 173.8° | 180.0° |
| C19 | C26 | N7 | H41 | 6.2° | 0.1° |
| C26 | C19 | N6 | C13 | 95.6° | 114.5° |
| H35 | C19 | C20 | C21 | 49.9° | 30.1° |
| H35 | C19 | C20 | C22 | 123.4° | 150.1° |
| H35 | C19 | C26 | O4 | 144.4° | 119.9° |
| H35 | C19 | N6 | C13 | 24.4° | 5.5° |
| H35 | C19 | C26 | N7 | 33.6° | 60.0° |
| C20 | C21 | C23 | H36 | 180.0° | 180.0° |
| C21 | C20 | C22 | C24 | 1.0° | 0.2° |
| C21 | C20 | C22 | H37 | 179.0° | 179.7° |
| C20 | C21 | C23 | C25 | 0.2° | 0.0° |
| C20 | C21 | C23 | H38 | 179.8° | 180.0° |
| C22 | C20 | C21 | C23 | 1.0° | 0.2° |
| C22 | C20 | C21 | H36 | 179.0° | 179.8° |
| C20 | C22 | C24 | H37 | 180.0° | 180.0° |
| C20 | C22 | C24 | C25 | 0.3° | 0.0° |
| C20 | C22 | C24 | H39 | 179.7° | 179.9° |
| C21 | C23 | C25 | H38 | 180.0° | 180.0° |
| C21 | C23 | C25 | C24 | 0.5° | 0.2° |
| C21 | C23 | C25 | H40 | 179.5° | 180.0° |
| H36 | C21 | C23 | C25 | 179.8° | 180.0° |
| H36 | C21 | C23 | H38 | 0.2° | 0.0° |
| C22 | C24 | C25 | C23 | 0.5° | 0.2° |
| C22 | C24 | C25 | H39 | 180.0° | 179.9° |
| C22 | C24 | C25 | H40 | 179.5° | 180.0° |
| H37 | C22 | C24 | C25 | 179.8° | 179.9° |
| H37 | C22 | C24 | H39 | 0.2° | 0.1° |
| C23 | C25 | C24 | H40 | 180.0° | 179.8° |
| C23 | C25 | C24 | H39 | 179.5° | 179.7° |
| H38 | C23 | C25 | C24 | 179.5° | 179.8° |
| H38 | C23 | C25 | H40 | 0.6° | 0.0° |
| H39 | C24 | C25 | H40 | 0.5° | 0.1° |
| O4 | C26 | N7 | C27 | 8.3° | 0.0° |
| O4 | C26 | N7 | H41 | 171.7° | 180.0° |
| C27 | N7 | H41 | C26 | 180.0° | 180.0° |
| N7 | C27 | C28 | C29 | 120.0° | 120.0° |
| N7 | C27 | C28 | H42 | 117.4° | 120.0° |
| N7 | C27 | C29 | H42 | 124.4° | 120.1° |
| N7 | C27 | C28 | O5 | 34.9° | 0.0° |
| N7 | C27 | C29 | C30 | 177.1° | 65.0° |
| N7 | C27 | C29 | H43 | 62.2° | 55.0° |
| N7 | C27 | C29 | H44 | 56.4° | 175.0° |
| N7 | C27 | C28 | N8 | 139.0° | 180.0° |
| H41 | N7 | C27 | C28 | 77.3° | 25.0° |
| H41 | N7 | C27 | C29 | 41.9° | 95.0° |
| H41 | N7 | C27 | H42 | 165.9° | 144.9° |
| C28 | C27 | C29 | H42 | 122.6° | 119.9° |
| C27 | C28 | O5 | N8 | 173.5° | 180.0° |
| C28 | C27 | C29 | C30 | 64.1° | 175.0° |
| C28 | C27 | C29 | H43 | 175.2° | 65.0° |
| C28 | C27 | C29 | H44 | 56.6° | 55.0° |
| C27 | C28 | N8 | C32 | 178.1° | 180.0° |
| C27 | C28 | N8 | H50 | 1.9° | 0.0° |
| C28 | C27 | N7 | C26 | 102.7° | 155.0° |
| C29 | C27 | C28 | O5 | 85.1° | 120.1° |
| C27 | C29 | C30 | H43 | 120.7° | 120.0° |
| C27 | C29 | C30 | H44 | 120.7° | 120.1° |
| C27 | C29 | H43 | H44 | 117.8° | 120.1° |
| C27 | C29 | C30 | S1 | 55.3° | 180.0° |
| C27 | C29 | C30 | H45 | 176.7° | 60.0° |
| C27 | C29 | C30 | H46 | 66.2° | 60.0° |
| C29 | C27 | N7 | C26 | 138.1° | 85.0° |
| C29 | C27 | C28 | N8 | 101.1° | 60.0° |
| H42 | C27 | C28 | O5 | 152.3° | 120.0° |
| H42 | C27 | C29 | C30 | 58.5° | 55.1° |
| H42 | C27 | C29 | H43 | 62.2° | 175.0° |
| H42 | C27 | C29 | H44 | 179.2° | 65.0° |
| H42 | C27 | N7 | C26 | 14.1° | 35.0° |
| H42 | C27 | C28 | N8 | 21.6° | 60.0° |
| O5 | C28 | N8 | C32 | 4.5° | 0.0° |
| O5 | C28 | N8 | H50 | 175.6° | 180.0° |
| C30 | C29 | H43 | H44 | 117.9° | 120.0° |
| C29 | C30 | S1 | H45 | 121.5° | 120.0° |
| C29 | C30 | S1 | H46 | 121.4° | 120.0° |
| C29 | C30 | H45 | H46 | 115.4° | 120.0° |
| C29 | C30 | S1 | C31 | 72.4° | 180.0° |
| H43 | C29 | C30 | S1 | 65.4° | 60.0° |
| H43 | C29 | C30 | H45 | 56.0° | 180.0° |
| H43 | C29 | C30 | H46 | 173.1° | 60.0° |
| H44 | C29 | C30 | S1 | 175.9° | 60.0° |
| H44 | C29 | C30 | H45 | 62.6° | 60.1° |
| H44 | C29 | C30 | H46 | 54.5° | 179.9° |
| S1 | C30 | H45 | H46 | 115.4° | 120.0° |
| C30 | S1 | C31 | H47 | 180.0° | 180.0° |
| C30 | S1 | C31 | H48 | 60.0° | 60.0° |
| C30 | S1 | C31 | H49 | 60.0° | 60.0° |
| H45 | C30 | S1 | C31 | 49.0° | 60.0° |
| H46 | C30 | S1 | C31 | 166.2° | 60.0° |
| S1 | C31 | H47 | H48 | 120.0° | 120.0° |
| S1 | C31 | H47 | H49 | 120.0° | 120.0° |
| S1 | C31 | H48 | H49 | 120.0° | 120.0° |
| H47 | C31 | H48 | H49 | 120.0° | 120.0° |
| C32 | N8 | H50 | C28 | 180.0° | 180.0° |
| N8 | C32 | C33 | C34 | 122.7° | 120.0° |
| N8 | C32 | C33 | H51 | 120.3° | 120.0° |
| N8 | C32 | C34 | H51 | 117.4° | 120.0° |
| N8 | C32 | C33 | O6 | 41.4° | 0.0° |
| N8 | C32 | C34 | H52 | 180.0° | 60.0° |
| N8 | C32 | C34 | H53 | 60.0° | 60.0° |
| N8 | C32 | C34 | H54 | 60.0° | 180.0° |
| N8 | C32 | C33 | N9 | 137.1° | 180.0° |
| H50 | N8 | C32 | C33 | 96.1° | 25.0° |
| H50 | N8 | C32 | C34 | 27.1° | 95.0° |
| H50 | N8 | C32 | H51 | 144.1° | 144.9° |
| C33 | C32 | C34 | H51 | 116.8° | 120.0° |
| C32 | C33 | O6 | N9 | 178.4° | 180.0° |
| C33 | C32 | C34 | H52 | 54.2° | 180.0° |
| C33 | C32 | C34 | H53 | 174.2° | 60.0° |
| C33 | C32 | C34 | H54 | 65.7° | 59.9° |
| C32 | C33 | N9 | C35 | 177.8° | 180.0° |
| C32 | C33 | N9 | H55 | 2.2° | 0.0° |
| C33 | C32 | N8 | C28 | 83.9° | 155.0° |
| C34 | C32 | C33 | O6 | 81.2° | 120.0° |
| C32 | C34 | H52 | H53 | 120.0° | 120.0° |
| C32 | C34 | H52 | H54 | 120.0° | 120.1° |
| C32 | C34 | H53 | H54 | 120.0° | 120.0° |
| C34 | C32 | N8 | C28 | 152.9° | 85.0° |
| C34 | C32 | C33 | N9 | 100.3° | 60.0° |
| H51 | C32 | C33 | O6 | 161.8° | 119.9° |
| H51 | C32 | C34 | H52 | 62.6° | 60.0° |
| H51 | C32 | C34 | H53 | 57.4° | 180.0° |
| H51 | C32 | C34 | H54 | 177.4° | 60.0° |
| H51 | C32 | N8 | C28 | 35.9° | 35.0° |
| H51 | C32 | C33 | N9 | 16.7° | 60.0° |
| O6 | C33 | N9 | C35 | 3.7° | 0.1° |
| O6 | C33 | N9 | H55 | 176.3° | 180.0° |
| H52 | C34 | H53 | H54 | 119.9° | 120.0° |
| C35 | N9 | H55 | C33 | 180.0° | 179.9° |
| N9 | C35 | C36 | C37 | 115.0° | 120.0° |
| N9 | C35 | C36 | H56 | 120.3° | 120.0° |
| N9 | C35 | C37 | H56 | 125.5° | 120.0° |
| N9 | C35 | C36 | O7 | 25.3° | 0.1° |
| N9 | C35 | C37 | O8 | 60.7° | 65.0° |
| N9 | C35 | C37 | H57 | 59.2° | 175.0° |
| N9 | C35 | C37 | H58 | 179.5° | 55.0° |
| N9 | C35 | C36 | N10 | 151.1° | 180.0° |
| H55 | N9 | C35 | C36 | 101.6° | 24.9° |
| H55 | N9 | C35 | C37 | 13.7° | 95.1° |
| H55 | N9 | C35 | H56 | 138.7° | 145.0° |
| C36 | C35 | C37 | H56 | 124.8° | 120.0° |
| C35 | C36 | O7 | N10 | 176.3° | 179.9° |
| C36 | C35 | C37 | O8 | 170.4° | 54.9° |
| C36 | C35 | C37 | H57 | 50.5° | 65.0° |
| C36 | C35 | C37 | H58 | 69.8° | 175.0° |
| C35 | C36 | N10 | C38 | 179.8° | 180.0° |
| C35 | C36 | N10 | H60 | 0.3° | 0.1° |
| C36 | C35 | N9 | C33 | 78.4° | 155.0° |
| C37 | C35 | C36 | O7 | 89.7° | 120.0° |
| C35 | C37 | O8 | H57 | 119.8° | 120.0° |
| C35 | C37 | O8 | H58 | 119.8° | 120.0° |
| C35 | C37 | H57 | H58 | 120.4° | 120.0° |
| C35 | C37 | O8 | H59 | 180.0° | 180.0° |
| C37 | C35 | C36 | N10 | 94.0° | 60.1° |
| C37 | C35 | N9 | C33 | 166.3° | 85.0° |
| H56 | C35 | C36 | O7 | 145.6° | 120.0° |
| H56 | C35 | C37 | O8 | 64.8° | 175.0° |
| H56 | C35 | C37 | H57 | 175.3° | 55.0° |
| H56 | C35 | C37 | H58 | 55.0° | 65.0° |
| H56 | C35 | C36 | N10 | 30.8° | 59.9° |
| H56 | C35 | N9 | C33 | 41.3° | 34.9° |
| O7 | C36 | N10 | C38 | 4.0° | 0.1° |
| O7 | C36 | N10 | H60 | 176.0° | 180.0° |
| O8 | C37 | H57 | H58 | 120.5° | 120.0° |
| H57 | C37 | O8 | H59 | 60.2° | 60.0° |
| H58 | C37 | O8 | H59 | 60.2° | 60.0° |
| C38 | N10 | H60 | C36 | 180.0° | 179.9° |
| N10 | C38 | C39 | C43 | 132.1° | 120.0° |
| N10 | C38 | C39 | H61 | 114.1° | 120.0° |
| N10 | C38 | C43 | H61 | 116.1° | 120.0° |
| N10 | C38 | C39 | C40 | 179.8° | 59.7° |
| N10 | C38 | C39 | C41 | 61.2° | 179.8° |
| N10 | C38 | C39 | C42 | 57.1° | 60.2° |
| N10 | C38 | C43 | O9 | 6.5° | 13.8° |
| N10 | C38 | C43 | N11 | 150.0° | 166.2° |
| H60 | N10 | C38 | C39 | 66.9° | 25.0° |
| H60 | N10 | C38 | C43 | 64.1° | 95.0° |
| H60 | N10 | C38 | H61 | 179.7° | 145.0° |
| C39 | C38 | C43 | H61 | 113.7° | 120.0° |
| C38 | C39 | C40 | C41 | 119.4° | 120.0° |
| C38 | C39 | C40 | C42 | 124.2° | 120.0° |
| C38 | C39 | C41 | C42 | 121.5° | 120.0° |
| C38 | C39 | C40 | H62 | 180.0° | 60.0° |
| C38 | C39 | C40 | H63 | 60.0° | 180.0° |
| C38 | C39 | C40 | H64 | 60.0° | 60.0° |
| C38 | C39 | C41 | H65 | 180.0° | 63.7° |
| C38 | C39 | C41 | H66 | 60.0° | 176.2° |
| C38 | C39 | C41 | H67 | 60.0° | 56.3° |
| C38 | C39 | C42 | H68 | 180.0° | 60.0° |
| C38 | C39 | C42 | H69 | 60.0° | 180.0° |
| C38 | C39 | C42 | H70 | 60.0° | 60.0° |
| C39 | C38 | C43 | O9 | 123.6° | 106.2° |
| C39 | C38 | N10 | C36 | 113.1° | 155.1° |
| C39 | C38 | C43 | N11 | 79.8° | 73.8° |
| C43 | C38 | C39 | C40 | 48.1° | 60.3° |
| C43 | C38 | C39 | C41 | 166.7° | 59.8° |
| C43 | C38 | C39 | C42 | 75.0° | 179.8° |
| C38 | C43 | O9 | N11 | 154.5° | 180.0° |
| C38 | C43 | N11 | H71 | 156.1° | 4.2° |
| C38 | C43 | N11 | H72 | 23.9° | 175.7° |
| C43 | C38 | N10 | C36 | 116.0° | 85.0° |
| H61 | C38 | C39 | C40 | 65.8° | 179.7° |
| H61 | C38 | C39 | C41 | 52.9° | 60.2° |
| H61 | C38 | C39 | C42 | 171.1° | 59.7° |
| H61 | C38 | C43 | O9 | 122.6° | 133.8° |
| H61 | C38 | N10 | C36 | 0.3° | 35.1° |
| H61 | C38 | C43 | N11 | 33.9° | 46.2° |
| C40 | C39 | C41 | C42 | 118.5° | 120.0° |
| C39 | C40 | H62 | H63 | 120.0° | 120.0° |
| C39 | C40 | H62 | H64 | 120.0° | 120.1° |
| C39 | C40 | H63 | H64 | 120.0° | 120.0° |
| C40 | C39 | C41 | H65 | 60.0° | 176.3° |
| C40 | C39 | C41 | H66 | 60.0° | 56.2° |
| C40 | C39 | C41 | H67 | 179.9° | 63.7° |
| C40 | C39 | C42 | H68 | 56.9° | 60.0° |
| C40 | C39 | C42 | H69 | 176.9° | 60.0° |
| C40 | C39 | C42 | H70 | 63.1° | 180.0° |
| C41 | C39 | C40 | H62 | 60.6° | 60.0° |
| C41 | C39 | C40 | H63 | 179.4° | 60.0° |
| C41 | C39 | C40 | H64 | 59.4° | 180.0° |
| C39 | C41 | H65 | H66 | 120.0° | 120.0° |
| C39 | C41 | H65 | H67 | 120.0° | 120.0° |
| C39 | C41 | H66 | H67 | 120.0° | 119.9° |
| C41 | C39 | C42 | H68 | 60.3° | 180.0° |
| C41 | C39 | C42 | H69 | 59.7° | 60.0° |
| C41 | C39 | C42 | H70 | 179.7° | 60.0° |
| C42 | C39 | C40 | H62 | 55.8° | 180.0° |
| C42 | C39 | C40 | H63 | 64.2° | 60.0° |
| C42 | C39 | C40 | H64 | 175.8° | 59.9° |
| C42 | C39 | C41 | H65 | 58.5° | 56.3° |
| C42 | C39 | C41 | H66 | 178.5° | 63.8° |
| C42 | C39 | C41 | H67 | 61.6° | 176.3° |
| C39 | C42 | H68 | H69 | 120.0° | 120.0° |
| C39 | C42 | H68 | H70 | 120.0° | 120.0° |
| C39 | C42 | H69 | H70 | 120.0° | 120.0° |
| H62 | C40 | H63 | H64 | 119.9° | 120.0° |
| H65 | C41 | H66 | H67 | 120.0° | 120.0° |
| H68 | C42 | H69 | H70 | 120.0° | 120.0° |
| O9 | C43 | N11 | H71 | 0.0° | 175.8° |
| O9 | C43 | N11 | H72 | 180.0° | 4.3° |
| H71 | N11 | H72 | C43 | 180.0° | 179.9° |
