PRD_000997
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | N2 | sing | 1.46Å | 1.46Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.37Å | 1.33Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | N3 | sing | 1.33Å | 1.33Å | |
| C6 | N4 | doub | 1.33Å | 1.33Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | C7 | sing | 1.47Å | 1.45Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | N6 | sing | 1.46Å | 1.46Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| N6 | C12 | sing | 1.37Å | 1.33Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| C12 | N7 | sing | 1.33Å | 1.33Å | |
| C12 | N8 | doub | 1.33Å | 1.33Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N7 | H25 | sing | 0.97Å | 1.00Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| N8 | H27 | sing | 0.97Å | 1.00Å | |
| N9 | C13 | sing | 1.47Å | 1.46Å | |
| N9 | H28 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H32 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.08Å | 1.08Å | |
| N10 | C22 | sing | 1.47Å | 1.46Å | |
| N10 | H37 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | O4 | doub | 1.21Å | 1.40Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| N11 | C26 | sing | 1.47Å | 1.46Å | |
| N11 | H44 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | O5 | doub | 1.21Å | 1.23Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| N12 | C29 | sing | 1.47Å | 1.46Å | |
| N12 | H49 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | O6 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | S1 | sing | 1.81Å | 1.81Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| S1 | C33 | sing | 1.81Å | 1.80Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C33 | H57 | sing | 1.09Å | 1.10Å | |
| N13 | C34 | sing | 1.46Å | 1.46Å | |
| N13 | H58 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C34 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | O7 | doub | 1.21Å | 1.23Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | H60 | sing | 1.09Å | 1.10Å | |
| C36 | H61 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.52Å | |
| C37 | H62 | sing | 1.09Å | 1.10Å | |
| C38 | H63 | sing | 1.09Å | 1.10Å | |
| C38 | H64 | sing | 1.09Å | 1.10Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| C39 | H66 | sing | 1.09Å | 1.10Å | |
| C39 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| N14 | C40 | sing | 1.46Å | 48.42Å | |
| N14 | H69 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 0.00Å | |
| C40 | C42 | sing | 1.53Å | 0.00Å | |
| C40 | H70 | sing | 1.09Å | 0.00Å | |
| C41 | O8 | doub | 1.21Å | 0.00Å | |
| C41 | O9 | sing | 1.34Å | 0.00Å | |
| C42 | H71 | sing | 1.09Å | 0.00Å | |
| C42 | H72 | sing | 1.09Å | 0.00Å | |
| C42 | H73 | sing | 1.09Å | 0.00Å | |
| O9 | H74 | sing | 0.97Å | 0.00Å | |
| C2 | N5 | sing | 1.35Å | 1.33Å | |
| C8 | N9 | sing | 1.35Å | 1.33Å | |
| C14 | N10 | sing | 1.35Å | 1.33Å | |
| C23 | N11 | sing | 1.35Å | 1.33Å | |
| C27 | N12 | sing | 1.35Å | 1.33Å | |
| C30 | N13 | sing | 1.35Å | 1.33Å | |
| C35 | N14 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 112.9° | 109.5° |
| N1 | C1 | C3 | 110.8° | 109.5° |
| N1 | C1 | H3 | 108.3° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.1° |
| C2 | C1 | C3 | 109.6° | 109.5° |
| C2 | C1 | H3 | 107.5° | 109.5° |
| C1 | C2 | O1 | 121.3° | 120.0° |
| C1 | C2 | N5 | 115.5° | 120.0° |
| C3 | C1 | H3 | 107.5° | 109.4° |
| C1 | C3 | C4 | 113.4° | 109.5° |
| C1 | C3 | H4 | 108.5° | 109.4° |
| C1 | C3 | H5 | 108.5° | 109.5° |
| O1 | C2 | N5 | 123.2° | 120.0° |
| C4 | C3 | H4 | 108.5° | 109.5° |
| C4 | C3 | H5 | 108.5° | 109.5° |
| C3 | C4 | C5 | 111.7° | 109.5° |
| C3 | C4 | H6 | 108.9° | 109.4° |
| C3 | C4 | H7 | 108.9° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| C5 | C4 | H6 | 108.9° | 109.5° |
| C5 | C4 | H7 | 108.9° | 109.5° |
| C4 | C5 | N2 | 111.9° | 109.5° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C4 | C5 | H9 | 108.9° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| N2 | C5 | H8 | 108.8° | 109.4° |
| N2 | C5 | H9 | 108.8° | 109.5° |
| C5 | N2 | C6 | 123.9° | 120.1° |
| C5 | N2 | H10 | 118.0° | 120.0° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| C6 | N2 | H10 | 118.0° | 120.0° |
| N2 | C6 | N3 | 120.2° | 120.0° |
| N2 | C6 | N4 | 120.1° | 120.1° |
| N3 | C6 | N4 | 119.8° | 120.0° |
| C6 | N3 | H11 | 120.0° | 120.0° |
| C6 | N3 | H12 | 120.0° | 120.0° |
| C6 | N4 | H13 | 120.0° | 120.0° |
| C6 | N4 | H14 | 120.0° | 120.0° |
| H11 | N3 | H12 | 120.0° | 120.1° |
| H13 | N4 | H14 | 120.0° | 120.0° |
| C7 | N5 | H15 | 119.0° | 120.0° |
| N5 | C7 | C8 | 109.9° | 109.5° |
| N5 | C7 | C9 | 110.0° | 109.5° |
| N5 | C7 | H16 | 109.7° | 109.4° |
| C7 | N5 | C2 | 122.0° | 120.0° |
| H15 | N5 | C2 | 119.0° | 120.0° |
| C8 | C7 | C9 | 109.9° | 109.5° |
| C8 | C7 | H16 | 108.7° | 109.5° |
| C7 | C8 | O2 | 120.9° | 120.0° |
| C7 | C8 | N9 | 115.7° | 120.0° |
| C9 | C7 | H16 | 108.7° | 109.5° |
| C7 | C9 | C10 | 113.5° | 109.5° |
| C7 | C9 | H17 | 108.5° | 109.5° |
| C7 | C9 | H18 | 108.4° | 109.5° |
| O2 | C8 | N9 | 123.3° | 120.0° |
| C10 | C9 | H17 | 108.5° | 109.5° |
| C10 | C9 | H18 | 108.5° | 109.5° |
| C9 | C10 | C11 | 111.4° | 109.4° |
| C9 | C10 | H19 | 109.0° | 109.5° |
| C9 | C10 | H20 | 109.0° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| C11 | C10 | H19 | 109.0° | 109.5° |
| C11 | C10 | H20 | 109.0° | 109.5° |
| C10 | C11 | N6 | 111.6° | 109.4° |
| C10 | C11 | H21 | 109.0° | 109.4° |
| C10 | C11 | H22 | 109.0° | 109.4° |
| H19 | C10 | H20 | 109.5° | 109.5° |
| N6 | C11 | H21 | 108.9° | 109.5° |
| N6 | C11 | H22 | 108.9° | 109.5° |
| C11 | N6 | C12 | 123.9° | 119.9° |
| C11 | N6 | H23 | 118.1° | 120.1° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| C12 | N6 | H23 | 118.1° | 120.0° |
| N6 | C12 | N7 | 119.9° | 120.0° |
| N6 | C12 | N8 | 120.1° | 120.0° |
| N7 | C12 | N8 | 120.0° | 120.0° |
| C12 | N7 | H24 | 120.0° | 120.0° |
| C12 | N7 | H25 | 120.0° | 120.1° |
| C12 | N8 | H26 | 120.0° | 120.0° |
| C12 | N8 | H27 | 120.0° | 120.0° |
| H24 | N7 | H25 | 120.0° | 120.0° |
| H26 | N8 | H27 | 120.0° | 120.0° |
| C13 | N9 | H28 | 118.7° | 120.0° |
| N9 | C13 | C14 | 112.4° | 109.5° |
| N9 | C13 | C15 | 109.6° | 109.5° |
| N9 | C13 | H29 | 108.6° | 109.5° |
| C13 | N9 | C8 | 122.6° | 120.0° |
| H28 | N9 | C8 | 118.7° | 120.0° |
| C14 | C13 | C15 | 110.7° | 109.5° |
| C14 | C13 | H29 | 107.7° | 109.5° |
| C13 | C14 | O3 | 120.5° | 120.0° |
| C13 | C14 | N10 | 116.6° | 120.0° |
| C15 | C13 | H29 | 107.7° | 109.4° |
| C13 | C15 | C16 | 114.0° | 109.5° |
| C13 | C15 | H30 | 108.3° | 109.5° |
| C13 | C15 | H31 | 108.3° | 109.5° |
| O3 | C14 | N10 | 122.9° | 120.0° |
| C16 | C15 | H30 | 108.3° | 109.5° |
| C16 | C15 | H31 | 108.3° | 109.5° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C16 | C18 | 120.5° | 120.0° |
| H30 | C15 | H31 | 109.5° | 109.4° |
| C17 | C16 | C18 | 118.9° | 120.0° |
| C16 | C17 | C19 | 120.9° | 120.0° |
| C16 | C17 | H32 | 119.6° | 120.0° |
| C16 | C18 | C20 | 120.6° | 120.0° |
| C16 | C18 | H33 | 119.7° | 120.0° |
| C19 | C17 | H32 | 119.5° | 120.0° |
| C17 | C19 | C21 | 119.8° | 120.0° |
| C17 | C19 | H34 | 120.1° | 120.0° |
| C20 | C18 | H33 | 119.7° | 120.0° |
| C18 | C20 | C21 | 120.0° | 120.0° |
| C18 | C20 | H35 | 120.0° | 120.1° |
| C21 | C19 | H34 | 120.1° | 120.1° |
| C19 | C21 | C20 | 119.9° | 120.0° |
| C19 | C21 | H36 | 120.1° | 120.0° |
| C21 | C20 | H35 | 120.0° | 119.9° |
| C20 | C21 | H36 | 120.0° | 120.0° |
| C22 | N10 | H37 | 118.9° | 120.0° |
| N10 | C22 | C23 | 111.2° | 109.5° |
| N10 | C22 | C24 | 109.9° | 109.5° |
| N10 | C22 | C25 | 109.3° | 109.5° |
| C22 | N10 | C14 | 122.1° | 120.0° |
| H37 | N10 | C14 | 118.9° | 120.0° |
| C23 | C22 | C24 | 109.4° | 109.5° |
| C23 | C22 | C25 | 108.5° | 109.5° |
| C22 | C23 | O4 | 119.3° | 120.0° |
| C22 | C23 | N11 | 117.4° | 120.0° |
| C24 | C22 | C25 | 108.4° | 109.5° |
| C22 | C24 | H38 | 109.5° | 109.5° |
| C22 | C24 | H39 | 109.5° | 109.4° |
| C22 | C24 | H40 | 109.5° | 109.4° |
| C22 | C25 | H41 | 109.5° | 109.5° |
| C22 | C25 | H42 | 109.4° | 109.5° |
| C22 | C25 | H43 | 109.5° | 109.5° |
| O4 | C23 | N11 | 123.4° | 120.0° |
| H38 | C24 | H39 | 109.5° | 109.5° |
| H38 | C24 | H40 | 109.5° | 109.5° |
| H39 | C24 | H40 | 109.5° | 109.5° |
| H41 | C25 | H42 | 109.5° | 109.4° |
| H41 | C25 | H43 | 109.4° | 109.4° |
| H42 | C25 | H43 | 109.5° | 109.5° |
| C26 | N11 | H44 | 119.1° | 120.0° |
| N11 | C26 | C27 | 113.5° | 109.4° |
| N11 | C26 | C28 | 110.6° | 109.5° |
| N11 | C26 | H45 | 107.9° | 109.5° |
| C26 | N11 | C23 | 121.9° | 120.0° |
| H44 | N11 | C23 | 119.1° | 120.0° |
| C27 | C26 | C28 | 110.4° | 109.5° |
| C27 | C26 | H45 | 107.1° | 109.5° |
| C26 | C27 | O5 | 120.4° | 120.0° |
| C26 | C27 | N12 | 117.0° | 119.9° |
| C28 | C26 | H45 | 107.1° | 109.5° |
| C26 | C28 | H46 | 109.5° | 109.5° |
| C26 | C28 | H47 | 109.5° | 109.5° |
| C26 | C28 | H48 | 109.5° | 109.5° |
| O5 | C27 | N12 | 122.6° | 120.1° |
| H46 | C28 | H47 | 109.4° | 109.5° |
| H46 | C28 | H48 | 109.4° | 109.4° |
| H47 | C28 | H48 | 109.5° | 109.5° |
| C29 | N12 | H49 | 119.5° | 120.0° |
| N12 | C29 | C30 | 109.7° | 109.5° |
| N12 | C29 | C31 | 110.8° | 109.5° |
| N12 | C29 | H50 | 109.4° | 109.4° |
| C29 | N12 | C27 | 121.0° | 120.0° |
| H49 | N12 | C27 | 119.5° | 120.1° |
| C30 | C29 | C31 | 110.2° | 109.5° |
| C30 | C29 | H50 | 108.4° | 109.5° |
| C29 | C30 | O6 | 121.0° | 120.0° |
| C29 | C30 | N13 | 115.8° | 120.0° |
| C31 | C29 | H50 | 108.4° | 109.5° |
| C29 | C31 | C32 | 114.7° | 109.5° |
| C29 | C31 | H51 | 108.2° | 109.5° |
| C29 | C31 | H52 | 108.2° | 109.5° |
| O6 | C30 | N13 | 123.2° | 120.0° |
| C32 | C31 | H51 | 108.2° | 109.5° |
| C32 | C31 | H52 | 108.2° | 109.5° |
| C31 | C32 | S1 | 114.4° | 109.5° |
| C31 | C32 | H53 | 108.2° | 109.5° |
| C31 | C32 | H54 | 108.2° | 109.5° |
| H51 | C31 | H52 | 109.4° | 109.5° |
| S1 | C32 | H53 | 108.3° | 109.4° |
| S1 | C32 | H54 | 108.2° | 109.5° |
| C32 | S1 | C33 | 102.2° | 103.0° |
| H53 | C32 | H54 | 109.4° | 109.5° |
| S1 | C33 | H55 | 109.5° | 109.5° |
| S1 | C33 | H56 | 109.5° | 109.5° |
| S1 | C33 | H57 | 109.5° | 109.5° |
| H55 | C33 | H56 | 109.5° | 109.4° |
| H55 | C33 | H57 | 109.5° | 109.5° |
| H56 | C33 | H57 | 109.5° | 109.5° |
| C34 | N13 | H58 | 118.7° | 120.0° |
| N13 | C34 | C35 | 112.6° | 109.5° |
| N13 | C34 | C36 | 110.4° | 109.5° |
| N13 | C34 | H59 | 108.7° | 109.5° |
| C34 | N13 | C30 | 122.5° | 120.0° |
| H58 | N13 | C30 | 118.7° | 120.0° |
| C35 | C34 | C36 | 109.2° | 109.5° |
| C35 | C34 | H59 | 107.9° | 109.4° |
| C34 | C35 | O7 | 121.0° | 120.0° |
| C34 | C35 | N14 | 116.0° | 120.0° |
| C36 | C34 | H59 | 107.8° | 109.5° |
| C34 | C36 | C37 | 116.6° | 109.5° |
| C34 | C36 | H60 | 107.7° | 109.5° |
| C34 | C36 | H61 | 107.7° | 109.5° |
| O7 | C35 | N14 | 123.1° | 120.0° |
| C37 | C36 | H60 | 107.7° | 109.5° |
| C37 | C36 | H61 | 107.7° | 109.5° |
| C36 | C37 | C38 | 111.7° | 109.5° |
| C36 | C37 | C39 | 109.5° | 109.5° |
| C36 | C37 | H62 | 108.0° | 109.5° |
| H60 | C36 | H61 | 109.5° | 109.5° |
| C38 | C37 | C39 | 111.3° | 109.4° |
| C38 | C37 | H62 | 108.1° | 109.5° |
| C37 | C38 | H63 | 109.5° | 109.5° |
| C37 | C38 | H64 | 109.5° | 109.5° |
| C37 | C38 | H65 | 109.4° | 109.4° |
| C39 | C37 | H62 | 108.2° | 109.4° |
| C37 | C39 | H66 | 109.5° | 109.4° |
| C37 | C39 | H67 | 109.4° | 109.4° |
| C37 | C39 | H68 | 109.5° | 109.5° |
| H63 | C38 | H64 | 109.5° | 109.5° |
| H63 | C38 | H65 | 109.5° | 109.5° |
| H64 | C38 | H65 | 109.5° | 109.4° |
| H66 | C39 | H67 | 109.5° | 109.5° |
| H66 | C39 | H68 | 109.5° | 109.5° |
| H67 | C39 | H68 | 109.4° | 109.5° |
| C40 | N14 | H69 | 163.7° | 120.0° |
| N14 | C40 | C41 | 90.0° | 109.5° |
| N14 | C40 | C42 | 90.0° | 109.5° |
| N14 | C40 | H70 | 90.0° | 109.5° |
| C40 | N14 | C35 | 32.7° | 120.0° |
| H69 | N14 | C35 | 163.6° | 120.0° |
| C41 | C40 | C42 | 90.0° | 109.5° |
| C41 | C40 | H70 | 90.0° | 109.4° |
| C40 | C41 | O8 | 90.0° | 120.0° |
| C40 | C41 | O9 | 90.0° | 120.0° |
| C42 | C40 | H70 | 90.0° | 109.4° |
| C40 | C42 | H71 | 90.0° | 109.4° |
| C40 | C42 | H72 | 90.0° | 109.4° |
| C40 | C42 | H73 | 90.0° | 109.5° |
| O8 | C41 | O9 | 90.0° | 120.1° |
| C41 | O9 | H74 | 90.0° | 116.9° |
| H71 | C42 | H72 | 90.0° | 109.5° |
| H71 | C42 | H73 | 90.0° | 109.5° |
| H72 | C42 | H73 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 124.1° | 120.0° |
| N1 | C1 | C2 | H3 | 119.4° | 120.1° |
| N1 | C1 | C3 | H3 | 118.2° | 120.0° |
| N1 | C1 | C2 | O1 | 37.4° | 20.0° |
| N1 | C1 | C3 | C4 | 71.4° | 65.0° |
| N1 | C1 | C3 | H4 | 49.2° | 55.1° |
| N1 | C1 | C3 | H5 | 168.0° | 175.0° |
| N1 | C1 | C2 | N5 | 142.8° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 56.6° | 60.1° |
| H1 | N1 | C1 | H3 | 61.1° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 176.6° | 64.0° |
| H2 | N1 | C1 | H3 | 59.0° | 56.0° |
| C2 | C1 | C3 | H3 | 116.6° | 120.0° |
| C1 | C2 | O1 | N5 | 179.8° | 180.0° |
| C2 | C1 | C3 | C4 | 163.3° | 175.0° |
| C2 | C1 | C3 | H4 | 76.1° | 65.0° |
| C2 | C1 | C3 | H5 | 42.7° | 54.9° |
| C1 | C2 | N5 | C7 | 176.1° | 180.0° |
| C1 | C2 | N5 | H15 | 3.9° | 0.0° |
| C3 | C1 | C2 | O1 | 86.7° | 100.0° |
| C1 | C3 | C4 | H4 | 120.6° | 120.0° |
| C1 | C3 | C4 | H5 | 120.6° | 120.0° |
| C1 | C3 | H4 | H5 | 118.2° | 119.9° |
| C1 | C3 | C4 | C5 | 171.1° | 180.0° |
| C1 | C3 | C4 | H6 | 50.8° | 60.0° |
| C1 | C3 | C4 | H7 | 68.5° | 60.0° |
| C3 | C1 | C2 | N5 | 93.2° | 80.0° |
| H3 | C1 | C2 | O1 | 156.8° | 140.0° |
| H3 | C1 | C3 | C4 | 46.7° | 55.0° |
| H3 | C1 | C3 | H4 | 167.3° | 175.0° |
| H3 | C1 | C3 | H5 | 73.9° | 65.1° |
| H3 | C1 | C2 | N5 | 23.4° | 40.0° |
| O1 | C2 | N5 | C7 | 3.7° | 0.0° |
| O1 | C2 | N5 | H15 | 176.3° | 180.0° |
| C4 | C3 | H4 | H5 | 118.2° | 120.1° |
| C3 | C4 | C5 | H6 | 120.3° | 120.0° |
| C3 | C4 | C5 | H7 | 120.4° | 120.0° |
| C3 | C4 | H6 | H7 | 118.9° | 120.0° |
| C3 | C4 | C5 | N2 | 98.8° | 180.0° |
| C3 | C4 | C5 | H8 | 21.5° | 60.0° |
| C3 | C4 | C5 | H9 | 140.8° | 60.0° |
| H4 | C3 | C4 | C5 | 68.3° | 60.0° |
| H4 | C3 | C4 | H6 | 171.3° | 180.0° |
| H4 | C3 | C4 | H7 | 52.0° | 60.0° |
| H5 | C3 | C4 | C5 | 50.5° | 60.0° |
| H5 | C3 | C4 | H6 | 69.8° | 60.0° |
| H5 | C3 | C4 | H7 | 170.9° | 180.0° |
| C5 | C4 | H6 | H7 | 119.0° | 120.0° |
| C4 | C5 | N2 | H8 | 120.4° | 120.0° |
| C4 | C5 | N2 | H9 | 120.4° | 120.0° |
| C4 | C5 | H8 | H9 | 118.9° | 120.0° |
| C4 | C5 | N2 | C6 | 86.4° | 180.0° |
| C4 | C5 | N2 | H10 | 93.6° | 0.0° |
| H6 | C4 | C5 | N2 | 140.8° | 60.0° |
| H6 | C4 | C5 | H8 | 98.8° | 180.0° |
| H6 | C4 | C5 | H9 | 20.5° | 60.0° |
| H7 | C4 | C5 | N2 | 21.5° | 60.0° |
| H7 | C4 | C5 | H8 | 141.9° | 60.0° |
| H7 | C4 | C5 | H9 | 98.9° | 180.0° |
| N2 | C5 | H8 | H9 | 118.9° | 120.0° |
| C5 | N2 | C6 | H10 | 180.0° | 180.0° |
| C5 | N2 | C6 | N3 | 180.0° | 0.0° |
| C5 | N2 | C6 | N4 | 0.1° | 180.0° |
| H8 | C5 | N2 | C6 | 153.2° | 60.0° |
| H8 | C5 | N2 | H10 | 26.8° | 120.0° |
| H9 | C5 | N2 | C6 | 34.0° | 59.9° |
| H9 | C5 | N2 | H10 | 146.0° | 120.0° |
| N2 | C6 | N3 | N4 | 179.9° | 180.0° |
| N2 | C6 | N3 | H11 | 179.9° | 0.0° |
| N2 | C6 | N3 | H12 | 0.1° | 179.9° |
| N2 | C6 | N4 | H13 | 179.9° | 180.0° |
| N2 | C6 | N4 | H14 | 0.1° | 0.0° |
| H10 | N2 | C6 | N3 | 0.0° | 180.0° |
| H10 | N2 | C6 | N4 | 179.9° | 0.0° |
| C6 | N3 | H11 | H12 | 180.0° | 179.9° |
| N3 | C6 | N4 | H13 | 0.0° | 0.0° |
| N3 | C6 | N4 | H14 | 180.0° | 180.0° |
| N4 | C6 | N3 | H11 | 0.0° | 180.0° |
| N4 | C6 | N3 | H12 | 180.0° | 0.1° |
| C6 | N4 | H13 | H14 | 180.0° | 180.0° |
| C7 | N5 | H15 | C2 | 180.0° | 180.0° |
| N5 | C7 | C8 | C9 | 121.1° | 120.0° |
| N5 | C7 | C8 | H16 | 120.0° | 120.0° |
| N5 | C7 | C9 | H16 | 120.1° | 120.0° |
| N5 | C7 | C8 | O2 | 24.1° | 0.0° |
| N5 | C7 | C9 | C10 | 56.3° | 65.0° |
| N5 | C7 | C9 | H17 | 64.4° | 55.0° |
| N5 | C7 | C9 | H18 | 176.8° | 175.0° |
| N5 | C7 | C8 | N9 | 156.3° | 180.0° |
| H15 | N5 | C7 | C8 | 105.2° | 25.0° |
| H15 | N5 | C7 | C9 | 15.9° | 95.0° |
| H15 | N5 | C7 | H16 | 135.4° | 145.0° |
| C8 | C7 | C9 | H16 | 118.9° | 120.1° |
| C7 | C8 | O2 | N9 | 179.5° | 180.0° |
| C8 | C7 | C9 | C10 | 177.3° | 175.0° |
| C8 | C7 | C9 | H17 | 56.7° | 65.0° |
| C8 | C7 | C9 | H18 | 62.1° | 55.0° |
| C7 | C8 | N9 | C13 | 179.7° | 180.0° |
| C7 | C8 | N9 | H28 | 0.3° | 0.0° |
| C8 | C7 | N5 | C2 | 74.8° | 155.0° |
| C9 | C7 | C8 | O2 | 97.0° | 120.0° |
| C7 | C9 | C10 | H17 | 120.6° | 120.0° |
| C7 | C9 | C10 | H18 | 120.6° | 120.0° |
| C7 | C9 | H17 | H18 | 118.1° | 120.0° |
| C7 | C9 | C10 | C11 | 163.3° | 180.0° |
| C7 | C9 | C10 | H19 | 76.3° | 60.0° |
| C7 | C9 | C10 | H20 | 43.1° | 60.0° |
| C9 | C7 | N5 | C2 | 164.1° | 85.0° |
| C9 | C7 | C8 | N9 | 82.6° | 60.0° |
| H16 | C7 | C8 | O2 | 144.2° | 120.0° |
| H16 | C7 | C9 | C10 | 63.8° | 55.0° |
| H16 | C7 | C9 | H17 | 175.6° | 174.9° |
| H16 | C7 | C9 | H18 | 56.8° | 65.0° |
| H16 | C7 | N5 | C2 | 44.6° | 35.0° |
| H16 | C7 | C8 | N9 | 36.2° | 60.0° |
| O2 | C8 | N9 | C13 | 0.7° | 0.0° |
| O2 | C8 | N9 | H28 | 179.3° | 180.0° |
| C10 | C9 | H17 | H18 | 118.2° | 120.0° |
| C9 | C10 | C11 | H19 | 120.3° | 120.0° |
| C9 | C10 | C11 | H20 | 120.3° | 120.0° |
| C9 | C10 | H19 | H20 | 119.1° | 120.0° |
| C9 | C10 | C11 | N6 | 48.4° | 180.0° |
| C9 | C10 | C11 | H21 | 168.7° | 60.0° |
| C9 | C10 | C11 | H22 | 71.9° | 60.0° |
| H17 | C9 | C10 | C11 | 42.8° | 60.0° |
| H17 | C9 | C10 | H19 | 163.1° | 180.0° |
| H17 | C9 | C10 | H20 | 77.5° | 60.0° |
| H18 | C9 | C10 | C11 | 76.1° | 60.0° |
| H18 | C9 | C10 | H19 | 44.2° | 60.0° |
| H18 | C9 | C10 | H20 | 163.7° | 180.0° |
| C11 | C10 | H19 | H20 | 119.1° | 120.0° |
| C10 | C11 | N6 | H21 | 120.3° | 120.0° |
| C10 | C11 | N6 | H22 | 120.3° | 120.0° |
| C10 | C11 | H21 | H22 | 119.1° | 119.9° |
| C10 | C11 | N6 | C12 | 124.5° | 180.0° |
| C10 | C11 | N6 | H23 | 55.5° | 0.0° |
| H19 | C10 | C11 | N6 | 72.0° | 60.0° |
| H19 | C10 | C11 | H21 | 48.4° | 179.9° |
| H19 | C10 | C11 | H22 | 167.7° | 60.0° |
| H20 | C10 | C11 | N6 | 168.6° | 60.0° |
| H20 | C10 | C11 | H21 | 71.0° | 60.0° |
| H20 | C10 | C11 | H22 | 48.3° | 180.0° |
| N6 | C11 | H21 | H22 | 119.0° | 120.1° |
| C11 | N6 | C12 | H23 | 180.0° | 180.0° |
| C11 | N6 | C12 | N7 | 0.6° | 0.0° |
| C11 | N6 | C12 | N8 | 179.7° | 180.0° |
| H21 | C11 | N6 | C12 | 115.2° | 60.0° |
| H21 | C11 | N6 | H23 | 64.8° | 120.0° |
| H22 | C11 | N6 | C12 | 4.2° | 60.1° |
| H22 | C11 | N6 | H23 | 175.9° | 119.9° |
| N6 | C12 | N7 | N8 | 179.8° | 180.0° |
| N6 | C12 | N7 | H24 | 179.7° | 0.0° |
| N6 | C12 | N7 | H25 | 0.3° | 179.9° |
| N6 | C12 | N8 | H26 | 179.8° | 179.9° |
| N6 | C12 | N8 | H27 | 0.2° | 0.0° |
| H23 | N6 | C12 | N7 | 179.4° | 180.0° |
| H23 | N6 | C12 | N8 | 0.3° | 0.0° |
| C12 | N7 | H24 | H25 | 180.0° | 179.9° |
| N7 | C12 | N8 | H26 | 0.0° | 0.0° |
| N7 | C12 | N8 | H27 | 180.0° | 180.0° |
| N8 | C12 | N7 | H24 | 0.0° | 180.0° |
| N8 | C12 | N7 | H25 | 180.0° | 0.0° |
| C12 | N8 | H26 | H27 | 180.0° | 180.0° |
| C13 | N9 | H28 | C8 | 180.0° | 180.0° |
| N9 | C13 | C14 | C15 | 122.9° | 120.0° |
| N9 | C13 | C14 | H29 | 119.6° | 120.0° |
| N9 | C13 | C15 | H29 | 118.0° | 120.0° |
| N9 | C13 | C14 | O3 | 149.0° | 0.0° |
| N9 | C13 | C15 | C16 | 176.0° | 65.0° |
| N9 | C13 | C15 | H30 | 63.4° | 55.0° |
| N9 | C13 | C15 | H31 | 55.3° | 175.0° |
| N9 | C13 | C14 | N10 | 30.6° | 180.0° |
| H28 | N9 | C13 | C14 | 128.1° | 25.0° |
| H28 | N9 | C13 | C15 | 4.6° | 95.0° |
| H28 | N9 | C13 | H29 | 112.8° | 145.0° |
| C14 | C13 | C15 | H29 | 117.5° | 120.0° |
| C13 | C14 | O3 | N10 | 179.6° | 180.0° |
| C14 | C13 | C15 | C16 | 51.4° | 175.0° |
| C14 | C13 | C15 | H30 | 172.1° | 65.0° |
| C14 | C13 | C15 | H31 | 69.3° | 55.0° |
| C13 | C14 | N10 | C22 | 179.8° | 180.0° |
| C13 | C14 | N10 | H37 | 0.2° | 0.0° |
| C14 | C13 | N9 | C8 | 51.9° | 155.0° |
| C15 | C13 | C14 | O3 | 88.0° | 120.0° |
| C13 | C15 | C16 | H30 | 120.7° | 120.0° |
| C13 | C15 | C16 | H31 | 120.7° | 120.0° |
| C13 | C15 | H30 | H31 | 117.9° | 120.0° |
| C13 | C15 | C16 | C17 | 66.9° | 90.0° |
| C13 | C15 | C16 | C18 | 114.3° | 90.3° |
| C15 | C13 | N9 | C8 | 175.5° | 85.0° |
| C15 | C13 | C14 | N10 | 92.3° | 60.0° |
| H29 | C13 | C14 | O3 | 29.4° | 120.0° |
| H29 | C13 | C15 | C16 | 66.1° | 55.0° |
| H29 | C13 | C15 | H30 | 54.6° | 175.0° |
| H29 | C13 | C15 | H31 | 173.2° | 65.0° |
| H29 | C13 | N9 | C8 | 67.2° | 35.0° |
| H29 | C13 | C14 | N10 | 150.2° | 60.0° |
| O3 | C14 | N10 | C22 | 0.1° | 0.0° |
| O3 | C14 | N10 | H37 | 179.9° | 180.0° |
| C16 | C15 | H30 | H31 | 118.0° | 120.0° |
| C15 | C16 | C17 | C18 | 178.9° | 179.8° |
| C15 | C16 | C17 | C19 | 179.7° | 180.0° |
| C15 | C16 | C17 | H32 | 0.3° | 0.0° |
| C15 | C16 | C18 | C20 | 179.4° | 180.0° |
| C15 | C16 | C18 | H33 | 0.6° | 0.1° |
| H30 | C15 | C16 | C17 | 53.8° | 30.0° |
| H30 | C15 | C16 | C18 | 125.0° | 149.7° |
| H31 | C15 | C16 | C17 | 172.5° | 150.0° |
| H31 | C15 | C16 | C18 | 6.4° | 29.8° |
| C16 | C17 | C19 | H32 | 180.0° | 180.0° |
| C17 | C16 | C18 | C20 | 0.6° | 0.2° |
| C17 | C16 | C18 | H33 | 179.5° | 179.7° |
| C16 | C17 | C19 | C21 | 0.6° | 0.1° |
| C16 | C17 | C19 | H34 | 179.4° | 180.0° |
| C18 | C16 | C17 | C19 | 0.8° | 0.3° |
| C18 | C16 | C17 | H32 | 179.2° | 179.7° |
| C16 | C18 | C20 | H33 | 180.0° | 179.9° |
| C16 | C18 | C20 | C21 | 0.1° | 0.0° |
| C16 | C18 | C20 | H35 | 179.8° | 179.9° |
| C17 | C19 | C21 | H34 | 180.0° | 180.0° |
| C17 | C19 | C21 | C20 | 0.2° | 0.2° |
| C17 | C19 | C21 | H36 | 179.9° | 180.0° |
| H32 | C17 | C19 | C21 | 179.4° | 179.9° |
| H32 | C17 | C19 | H34 | 0.6° | 0.0° |
| C18 | C20 | C21 | C19 | 0.1° | 0.2° |
| C18 | C20 | C21 | H35 | 180.0° | 179.9° |
| C18 | C20 | C21 | H36 | 179.9° | 179.9° |
| H33 | C18 | C20 | C21 | 179.9° | 179.9° |
| H33 | C18 | C20 | H35 | 0.2° | 0.0° |
| C19 | C21 | C20 | H36 | 180.0° | 179.9° |
| C19 | C21 | C20 | H35 | 180.0° | 179.7° |
| H34 | C19 | C21 | C20 | 179.8° | 179.8° |
| H34 | C19 | C21 | H36 | 0.1° | 0.1° |
| H35 | C20 | C21 | H36 | 0.1° | 0.1° |
| C22 | N10 | H37 | C14 | 180.0° | 180.0° |
| N10 | C22 | C23 | C24 | 121.6° | 120.0° |
| N10 | C22 | C23 | C25 | 120.3° | 120.0° |
| N10 | C22 | C24 | C25 | 119.4° | 120.0° |
| N10 | C22 | C23 | O4 | 150.0° | 145.0° |
| N10 | C22 | C24 | H38 | 180.0° | 60.0° |
| N10 | C22 | C24 | H39 | 60.0° | 180.0° |
| N10 | C22 | C24 | H40 | 60.0° | 60.0° |
| N10 | C22 | C25 | H41 | 180.0° | 60.0° |
| N10 | C22 | C25 | H42 | 60.0° | 180.0° |
| N10 | C22 | C25 | H43 | 60.0° | 60.0° |
| N10 | C22 | C23 | N11 | 29.9° | 35.0° |
| H37 | N10 | C22 | C23 | 127.2° | 0.0° |
| H37 | N10 | C22 | C24 | 111.4° | 120.0° |
| H37 | N10 | C22 | C25 | 7.4° | 120.0° |
| C23 | C22 | C24 | C25 | 118.2° | 120.0° |
| C22 | C23 | O4 | N11 | 179.9° | 180.0° |
| C23 | C22 | C24 | H38 | 57.6° | 180.0° |
| C23 | C22 | C24 | H39 | 62.4° | 60.0° |
| C23 | C22 | C24 | H40 | 177.6° | 60.0° |
| C23 | C22 | C25 | H41 | 58.5° | 60.0° |
| C23 | C22 | C25 | H42 | 178.5° | 60.0° |
| C23 | C22 | C25 | H43 | 61.5° | 180.0° |
| C22 | C23 | N11 | C26 | 175.3° | 180.0° |
| C22 | C23 | N11 | H44 | 4.7° | 0.0° |
| C23 | C22 | N10 | C14 | 52.8° | 180.0° |
| C24 | C22 | C23 | O4 | 28.4° | 25.0° |
| C22 | C24 | H38 | H39 | 120.0° | 120.0° |
| C22 | C24 | H38 | H40 | 120.0° | 120.0° |
| C22 | C24 | H39 | H40 | 120.0° | 120.0° |
| C24 | C22 | C25 | H41 | 60.3° | 180.0° |
| C24 | C22 | C25 | H42 | 59.7° | 60.0° |
| C24 | C22 | C25 | H43 | 179.7° | 60.0° |
| C24 | C22 | N10 | C14 | 68.6° | 60.0° |
| C24 | C22 | C23 | N11 | 151.5° | 155.0° |
| C25 | C22 | C23 | O4 | 89.7° | 95.0° |
| C25 | C22 | C24 | H38 | 60.6° | 60.0° |
| C25 | C22 | C24 | H39 | 179.4° | 60.0° |
| C25 | C22 | C24 | H40 | 59.4° | 180.0° |
| C22 | C25 | H41 | H42 | 120.0° | 120.0° |
| C22 | C25 | H41 | H43 | 120.0° | 120.0° |
| C22 | C25 | H42 | H43 | 120.0° | 120.1° |
| C25 | C22 | N10 | C14 | 172.6° | 60.0° |
| C25 | C22 | C23 | N11 | 90.4° | 85.0° |
| O4 | C23 | N11 | C26 | 4.8° | 0.0° |
| O4 | C23 | N11 | H44 | 175.2° | 180.0° |
| H38 | C24 | H39 | H40 | 120.0° | 120.1° |
| H41 | C25 | H42 | H43 | 120.0° | 119.9° |
| C26 | N11 | H44 | C23 | 180.0° | 180.0° |
| N11 | C26 | C27 | C28 | 124.8° | 120.0° |
| N11 | C26 | C27 | H45 | 118.9° | 120.0° |
| N11 | C26 | C28 | H45 | 117.3° | 120.0° |
| N11 | C26 | C27 | O5 | 175.9° | 0.0° |
| N11 | C26 | C28 | H46 | 180.0° | 60.0° |
| N11 | C26 | C28 | H47 | 60.0° | 180.0° |
| N11 | C26 | C28 | H48 | 60.0° | 60.0° |
| N11 | C26 | C27 | N12 | 4.6° | 180.0° |
| H44 | N11 | C26 | C27 | 100.9° | 25.0° |
| H44 | N11 | C26 | C28 | 23.8° | 95.0° |
| H44 | N11 | C26 | H45 | 140.6° | 145.0° |
| C27 | C26 | C28 | H45 | 116.3° | 120.0° |
| C26 | C27 | O5 | N12 | 179.5° | 180.0° |
| C27 | C26 | C28 | H46 | 53.6° | 60.0° |
| C27 | C26 | C28 | H47 | 173.6° | 60.0° |
| C27 | C26 | C28 | H48 | 66.4° | 179.9° |
| C26 | C27 | N12 | C29 | 175.0° | 180.0° |
| C26 | C27 | N12 | H49 | 5.0° | 0.0° |
| C27 | C26 | N11 | C23 | 79.1° | 155.0° |
| C28 | C26 | C27 | O5 | 59.3° | 120.0° |
| C26 | C28 | H46 | H47 | 120.0° | 120.0° |
| C26 | C28 | H46 | H48 | 120.0° | 119.9° |
| C26 | C28 | H47 | H48 | 120.0° | 120.0° |
| C28 | C26 | N11 | C23 | 156.2° | 85.0° |
| C28 | C26 | C27 | N12 | 120.2° | 60.0° |
| H45 | C26 | C27 | O5 | 57.0° | 120.0° |
| H45 | C26 | C28 | H46 | 62.7° | 180.0° |
| H45 | C26 | C28 | H47 | 57.3° | 60.0° |
| H45 | C26 | C28 | H48 | 177.3° | 60.0° |
| H45 | C26 | N11 | C23 | 39.4° | 35.0° |
| H45 | C26 | C27 | N12 | 123.5° | 60.0° |
| O5 | C27 | N12 | C29 | 5.5° | 0.0° |
| O5 | C27 | N12 | H49 | 174.5° | 180.0° |
| H46 | C28 | H47 | H48 | 119.9° | 120.0° |
| C29 | N12 | H49 | C27 | 180.0° | 180.0° |
| N12 | C29 | C30 | C31 | 122.2° | 120.0° |
| N12 | C29 | C30 | H50 | 119.4° | 119.9° |
| N12 | C29 | C31 | H50 | 120.0° | 120.0° |
| N12 | C29 | C30 | O6 | 176.1° | 0.0° |
| N12 | C29 | C31 | C32 | 58.2° | 65.0° |
| N12 | C29 | C31 | H51 | 62.6° | 55.0° |
| N12 | C29 | C31 | H52 | 179.0° | 175.0° |
| N12 | C29 | C30 | N13 | 3.6° | 180.0° |
| H49 | N12 | C29 | C30 | 92.2° | 25.0° |
| H49 | N12 | C29 | C31 | 29.7° | 95.0° |
| H49 | N12 | C29 | H50 | 149.0° | 145.0° |
| C30 | C29 | C31 | H50 | 118.5° | 120.0° |
| C29 | C30 | O6 | N13 | 179.8° | 180.0° |
| C30 | C29 | C31 | C32 | 179.7° | 175.0° |
| C30 | C29 | C31 | H51 | 59.0° | 65.0° |
| C30 | C29 | C31 | H52 | 59.5° | 55.0° |
| C29 | C30 | N13 | C34 | 177.5° | 180.0° |
| C29 | C30 | N13 | H58 | 2.4° | 0.0° |
| C30 | C29 | N12 | C27 | 87.8° | 155.0° |
| C31 | C29 | C30 | O6 | 61.6° | 120.0° |
| C29 | C31 | C32 | H51 | 120.8° | 120.0° |
| C29 | C31 | C32 | H52 | 120.8° | 120.0° |
| C29 | C31 | H51 | H52 | 117.6° | 120.0° |
| C29 | C31 | C32 | S1 | 71.5° | 180.0° |
| C29 | C31 | C32 | H53 | 49.2° | 60.0° |
| C29 | C31 | C32 | H54 | 167.7° | 60.0° |
| C31 | C29 | N12 | C27 | 150.4° | 85.0° |
| C31 | C29 | C30 | N13 | 118.6° | 60.0° |
| H50 | C29 | C30 | O6 | 56.8° | 120.0° |
| H50 | C29 | C31 | C32 | 61.8° | 55.0° |
| H50 | C29 | C31 | H51 | 177.4° | 175.0° |
| H50 | C29 | C31 | H52 | 59.0° | 65.0° |
| H50 | C29 | N12 | C27 | 31.0° | 35.0° |
| H50 | C29 | C30 | N13 | 123.0° | 60.0° |
| O6 | C30 | N13 | C34 | 2.7° | 0.0° |
| O6 | C30 | N13 | H58 | 177.3° | 180.0° |
| C32 | C31 | H51 | H52 | 117.6° | 120.0° |
| C31 | C32 | S1 | H53 | 120.7° | 120.0° |
| C31 | C32 | S1 | H54 | 120.7° | 120.0° |
| C31 | C32 | H53 | H54 | 117.7° | 120.1° |
| C31 | C32 | S1 | C33 | 89.8° | 180.0° |
| H51 | C31 | C32 | S1 | 167.7° | 60.0° |
| H51 | C31 | C32 | H53 | 71.5° | 179.9° |
| H51 | C31 | C32 | H54 | 47.0° | 60.0° |
| H52 | C31 | C32 | S1 | 49.2° | 60.0° |
| H52 | C31 | C32 | H53 | 170.0° | 59.9° |
| H52 | C31 | C32 | H54 | 71.5° | 180.0° |
| S1 | C32 | H53 | H54 | 117.8° | 119.9° |
| C32 | S1 | C33 | H55 | 180.0° | 180.0° |
| C32 | S1 | C33 | H56 | 60.0° | 60.0° |
| C32 | S1 | C33 | H57 | 60.0° | 60.0° |
| H53 | C32 | S1 | C33 | 31.0° | 60.0° |
| H54 | C32 | S1 | C33 | 149.5° | 59.9° |
| S1 | C33 | H55 | H56 | 120.0° | 120.0° |
| S1 | C33 | H55 | H57 | 120.0° | 120.1° |
| S1 | C33 | H56 | H57 | 120.0° | 120.0° |
| H55 | C33 | H56 | H57 | 120.0° | 120.0° |
| C34 | N13 | H58 | C30 | 180.0° | 180.0° |
| N13 | C34 | C35 | C36 | 123.0° | 120.0° |
| N13 | C34 | C35 | H59 | 120.0° | 120.0° |
| N13 | C34 | C36 | H59 | 118.6° | 120.0° |
| N13 | C34 | C35 | O7 | 30.4° | 0.0° |
| N13 | C34 | C36 | C37 | 89.5° | 65.0° |
| N13 | C34 | C36 | H60 | 31.5° | 55.0° |
| N13 | C34 | C36 | H61 | 149.4° | 175.0° |
| N13 | C34 | C35 | N14 | 149.6° | 180.0° |
| H58 | N13 | C34 | C35 | 59.4° | 25.0° |
| H58 | N13 | C34 | C36 | 63.0° | 95.0° |
| H58 | N13 | C34 | H59 | 178.9° | 145.0° |
| C35 | C34 | C36 | H59 | 117.0° | 120.0° |
| C34 | C35 | O7 | N14 | 180.0° | 179.9° |
| C35 | C34 | C36 | C37 | 146.1° | 175.0° |
| C35 | C34 | C36 | H60 | 92.9° | 65.0° |
| C35 | C34 | C36 | H61 | 25.1° | 55.0° |
| C34 | C35 | N14 | C40 | 155.0° | 180.0° |
| C34 | C35 | N14 | H69 | 25.0° | 0.1° |
| C35 | C34 | N13 | C30 | 120.6° | 155.0° |
| C36 | C34 | C35 | O7 | 153.4° | 120.0° |
| C34 | C36 | C37 | H60 | 121.0° | 120.0° |
| C34 | C36 | C37 | H61 | 121.0° | 120.0° |
| C34 | C36 | H60 | H61 | 116.8° | 120.0° |
| C34 | C36 | C37 | C38 | 63.1° | 175.0° |
| C34 | C36 | C37 | C39 | 173.1° | 65.0° |
| C34 | C36 | C37 | H62 | 55.6° | 55.0° |
| C36 | C34 | N13 | C30 | 117.0° | 85.0° |
| C36 | C34 | C35 | N14 | 26.6° | 60.0° |
| H59 | C34 | C35 | O7 | 89.6° | 120.0° |
| H59 | C34 | C36 | C37 | 29.1° | 55.0° |
| H59 | C34 | C36 | H60 | 150.1° | 175.0° |
| H59 | C34 | C36 | H61 | 91.9° | 65.0° |
| H59 | C34 | N13 | C30 | 1.1° | 35.0° |
| H59 | C34 | C35 | N14 | 90.4° | 60.0° |
| O7 | C35 | N14 | C40 | 25.0° | 0.0° |
| O7 | C35 | N14 | H69 | 155.0° | 180.0° |
| C37 | C36 | H60 | H61 | 116.7° | 120.0° |
| C36 | C37 | C38 | C39 | 122.8° | 120.0° |
| C36 | C37 | C38 | H62 | 118.6° | 120.0° |
| C36 | C37 | C39 | H62 | 117.5° | 120.0° |
| C36 | C37 | C38 | H63 | 180.0° | 60.0° |
| C36 | C37 | C38 | H64 | 60.0° | 180.0° |
| C36 | C37 | C38 | H65 | 60.0° | 60.0° |
| C36 | C37 | C39 | H66 | 180.0° | 60.0° |
| C36 | C37 | C39 | H67 | 60.0° | 60.0° |
| C36 | C37 | C39 | H68 | 60.0° | 180.0° |
| H60 | C36 | C37 | C38 | 57.9° | 55.0° |
| H60 | C36 | C37 | C39 | 65.8° | 175.0° |
| H60 | C36 | C37 | H62 | 176.6° | 65.0° |
| H61 | C36 | C37 | C38 | 175.9° | 65.0° |
| H61 | C36 | C37 | C39 | 52.1° | 55.0° |
| H61 | C36 | C37 | H62 | 65.5° | 175.0° |
| C38 | C37 | C39 | H62 | 118.6° | 120.0° |
| C37 | C38 | H63 | H64 | 120.0° | 120.0° |
| C37 | C38 | H63 | H65 | 120.0° | 120.0° |
| C37 | C38 | H64 | H65 | 120.0° | 119.9° |
| C38 | C37 | C39 | H66 | 56.0° | 60.0° |
| C38 | C37 | C39 | H67 | 64.0° | 180.0° |
| C38 | C37 | C39 | H68 | 176.0° | 60.0° |
| C39 | C37 | C38 | H63 | 57.2° | 60.0° |
| C39 | C37 | C38 | H64 | 177.2° | 60.0° |
| C39 | C37 | C38 | H65 | 62.8° | 180.0° |
| C37 | C39 | H66 | H67 | 120.0° | 120.0° |
| C37 | C39 | H66 | H68 | 120.0° | 120.0° |
| C37 | C39 | H67 | H68 | 120.0° | 120.0° |
| H62 | C37 | C38 | H63 | 61.4° | 179.9° |
| H62 | C37 | C38 | H64 | 58.6° | 59.9° |
| H62 | C37 | C38 | H65 | 178.6° | 60.0° |
| H62 | C37 | C39 | H66 | 62.6° | 180.0° |
| H62 | C37 | C39 | H67 | 177.4° | 60.0° |
| H62 | C37 | C39 | H68 | 57.5° | 60.0° |
| H63 | C38 | H64 | H65 | 120.0° | 120.0° |
| H66 | C39 | H67 | H68 | 120.0° | 120.1° |
| C40 | N14 | H69 | C35 | 180.0° | 179.9° |
| N14 | C40 | C41 | C42 | 90.0° | 120.1° |
| N14 | C40 | C41 | H70 | 90.0° | 120.0° |
| N14 | C40 | C42 | H70 | 90.0° | 120.0° |
| N14 | C40 | C41 | O8 | 90.0° | 0.1° |
| N14 | C40 | C41 | O9 | 90.0° | 180.0° |
| N14 | C40 | C42 | H71 | 90.0° | 60.0° |
| N14 | C40 | C42 | H72 | 90.0° | 59.9° |
| N14 | C40 | C42 | H73 | 90.0° | 180.0° |
| H69 | N14 | C40 | C41 | 90.0° | 25.0° |
| H69 | N14 | C40 | C42 | 90.0° | 95.1° |
| H69 | N14 | C40 | H70 | 90.0° | 145.0° |
| C41 | C40 | C42 | H70 | 90.0° | 119.9° |
| C40 | C41 | O8 | O9 | 90.0° | 179.9° |
| C41 | C40 | C42 | H71 | 90.0° | 60.1° |
| C41 | C40 | C42 | H72 | 90.0° | 180.0° |
| C41 | C40 | C42 | H73 | 90.0° | 60.0° |
| C40 | C41 | O9 | H74 | 90.0° | 180.0° |
| C41 | C40 | N14 | C35 | 90.0° | 155.0° |
| C42 | C40 | C41 | O8 | 90.0° | 120.0° |
| C42 | C40 | C41 | O9 | 90.0° | 59.9° |
| C40 | C42 | H71 | H72 | 90.0° | 119.9° |
| C40 | C42 | H71 | H73 | 90.0° | 120.0° |
| C40 | C42 | H72 | H73 | 90.0° | 120.0° |
| C42 | C40 | N14 | C35 | 90.0° | 85.0° |
| H70 | C40 | C41 | O8 | 90.0° | 120.1° |
| H70 | C40 | C41 | O9 | 90.0° | 60.0° |
| H70 | C40 | C42 | H71 | 90.0° | 180.0° |
| H70 | C40 | C42 | H72 | 90.0° | 60.0° |
| H70 | C40 | C42 | H73 | 90.0° | 60.0° |
| H70 | C40 | N14 | C35 | 90.0° | 34.9° |
| O8 | C41 | O9 | H74 | 90.0° | 0.0° |
| H71 | C42 | H72 | H73 | 90.0° | 120.1° |
