PRD_001156
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.54Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.55Å | 1.50Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | C14 | sing | 1.46Å | 1.46Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | N4 | sing | 1.34Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| N4 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C18 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | N5 | sing | 1.35Å | 1.32Å | Aromatic |
| C19 | H27 | sing | 1.08Å | 1.08Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| N6 | C20 | sing | 1.46Å | 1.46Å | |
| N6 | H29 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.23Å | |
| C22 | O6 | sing | 1.43Å | 1.42Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| O6 | H33 | sing | 0.97Å | 0.95Å | |
| N7 | C23 | sing | 1.46Å | 1.46Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | C26 | sing | 1.51Å | 1.53Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | O7 | sing | 1.43Å | 1.44Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| O7 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O8 | doub | 1.48Å | 1.50Å | |
| P1 | O9 | sing | 1.61Å | 1.52Å | |
| P1 | O10 | sing | 1.61Å | 1.51Å | |
| O9 | H40 | sing | 0.97Å | 0.95Å | |
| O10 | H41 | sing | 0.97Å | 0.95Å | |
| C26 | O11 | doub | 1.21Å | 1.21Å | |
| N8 | C27 | sing | 1.47Å | 1.46Å | |
| N8 | H42 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | O12 | doub | 1.21Å | 1.23Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | S1 | sing | 1.81Å | 1.80Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| S1 | C31 | sing | 1.81Å | 1.79Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C31 | H49 | sing | 1.09Å | 1.10Å | |
| C31 | H50 | sing | 1.09Å | 1.10Å | |
| N9 | H51 | sing | 0.97Å | 1.00Å | |
| N9 | H52 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | C39 | sing | 1.53Å | 1.53Å | |
| C32 | C40 | sing | 1.53Å | 1.52Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | H53 | sing | 1.09Å | 1.10Å | |
| C33 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.52Å | |
| C34 | C41 | sing | 1.53Å | 1.53Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | H56 | sing | 1.09Å | 1.10Å | |
| C35 | H57 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | C40 | sing | 1.53Å | 1.53Å | |
| C36 | H58 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H59 | sing | 1.09Å | 1.10Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | C41 | sing | 1.53Å | 1.53Å | |
| C38 | H61 | sing | 1.09Å | 1.10Å | |
| C39 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | H64 | sing | 1.09Å | 1.10Å | |
| C40 | H65 | sing | 1.09Å | 1.10Å | |
| C41 | H66 | sing | 1.09Å | 1.10Å | |
| C41 | H67 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N3 | sing | 1.35Å | 1.33Å | |
| C15 | N6 | sing | 1.35Å | 1.33Å | |
| C21 | N7 | sing | 1.35Å | 1.34Å | |
| C26 | N8 | sing | 1.35Å | 1.33Å | |
| C28 | N9 | sing | 1.35Å | 1.33Å | |
| C2 | C32 | sing | 1.53Å | 1.66Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.2° | 120.0° |
| O1 | C1 | N1 | 121.7° | 120.0° |
| C1 | C2 | H1 | 107.5° | 109.4° |
| C1 | C2 | H2 | 107.5° | 109.5° |
| C2 | C1 | N1 | 117.2° | 120.0° |
| C1 | C2 | C32 | 117.1° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | C32 | 107.5° | 109.5° |
| H2 | C2 | C32 | 107.6° | 109.5° |
| C3 | N1 | C7 | 110.7° | 108.7° |
| N1 | C3 | C4 | 111.9° | 109.9° |
| N1 | C3 | C5 | 102.6° | 107.3° |
| N1 | C3 | H3 | 110.5° | 109.9° |
| C3 | N1 | C1 | 122.1° | 125.6° |
| N1 | C7 | C6 | 102.6° | 104.7° |
| N1 | C7 | H8 | 111.2° | 110.4° |
| N1 | C7 | H9 | 111.2° | 110.4° |
| C7 | N1 | C1 | 127.1° | 125.7° |
| C4 | C3 | C5 | 112.5° | 109.9° |
| C4 | C3 | H3 | 109.6° | 109.9° |
| C3 | C4 | O2 | 120.5° | 120.0° |
| C3 | C4 | N2 | 116.5° | 120.0° |
| C5 | C3 | H3 | 109.7° | 110.0° |
| C3 | C5 | C6 | 101.7° | 102.9° |
| C3 | C5 | H4 | 111.4° | 110.8° |
| C3 | C5 | H5 | 111.4° | 110.7° |
| O2 | C4 | N2 | 122.9° | 120.0° |
| C6 | C5 | H4 | 111.4° | 110.7° |
| C6 | C5 | H5 | 111.4° | 110.7° |
| C5 | C6 | C7 | 102.7° | 101.5° |
| C5 | C6 | H6 | 111.1° | 111.0° |
| C5 | C6 | H7 | 111.1° | 111.0° |
| H4 | C5 | H5 | 109.4° | 110.8° |
| C7 | C6 | H6 | 111.1° | 111.2° |
| C7 | C6 | H7 | 111.1° | 110.9° |
| C6 | C7 | H8 | 111.2° | 110.5° |
| C6 | C7 | H9 | 111.2° | 110.3° |
| H6 | C6 | H7 | 109.5° | 110.9° |
| H8 | C7 | H9 | 109.4° | 110.4° |
| C8 | N2 | H10 | 119.1° | 120.0° |
| N2 | C8 | C9 | 112.1° | 109.5° |
| N2 | C8 | C10 | 110.0° | 109.5° |
| N2 | C8 | H11 | 108.8° | 109.5° |
| C8 | N2 | C4 | 121.8° | 120.0° |
| H10 | N2 | C4 | 119.1° | 120.0° |
| C9 | C8 | C10 | 110.0° | 109.4° |
| C9 | C8 | H11 | 107.9° | 109.5° |
| C8 | C9 | O3 | 121.0° | 120.0° |
| C8 | C9 | N3 | 116.1° | 120.0° |
| C10 | C8 | H11 | 107.9° | 109.5° |
| C8 | C10 | C11 | 113.7° | 109.5° |
| C8 | C10 | H12 | 108.4° | 109.5° |
| C8 | C10 | H13 | 108.4° | 109.5° |
| O3 | C9 | N3 | 122.9° | 120.0° |
| C11 | C10 | H12 | 108.4° | 109.5° |
| C11 | C10 | H13 | 108.4° | 109.4° |
| C10 | C11 | C12 | 109.9° | 109.5° |
| C10 | C11 | C13 | 109.3° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| C12 | C11 | C13 | 110.4° | 109.5° |
| C12 | C11 | H14 | 109.1° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C13 | C11 | H14 | 109.1° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.5° |
| C11 | C13 | H19 | 109.5° | 109.5° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H17 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.4° |
| H18 | C13 | H20 | 109.4° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| C14 | N3 | H21 | 119.1° | 120.0° |
| N3 | C14 | C15 | 107.6° | 109.5° |
| N3 | C14 | C16 | 110.9° | 109.4° |
| N3 | C14 | H22 | 109.9° | 109.5° |
| C14 | N3 | C9 | 121.7° | 120.0° |
| H21 | N3 | C9 | 119.1° | 120.0° |
| C15 | C14 | C16 | 110.6° | 109.5° |
| C15 | C14 | H22 | 109.0° | 109.5° |
| C14 | C15 | O4 | 120.5° | 120.0° |
| C14 | C15 | N6 | 116.6° | 120.0° |
| C16 | C14 | H22 | 108.8° | 109.4° |
| C14 | C16 | C17 | 114.2° | 109.5° |
| C14 | C16 | H23 | 108.3° | 109.5° |
| C14 | C16 | H24 | 108.3° | 109.4° |
| O4 | C15 | N6 | 122.9° | 120.0° |
| C17 | C16 | H23 | 108.3° | 109.5° |
| C17 | C16 | H24 | 108.3° | 109.5° |
| C16 | C17 | N4 | 122.8° | 125.9° |
| C16 | C17 | C18 | 131.1° | 126.0° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| N4 | C17 | C18 | 106.1° | 108.0° |
| C17 | N4 | C19 | 109.4° | 109.2° |
| C17 | N4 | H25 | 125.3° | 125.4° |
| C17 | C18 | N5 | 107.2° | 106.8° |
| C17 | C18 | H26 | 126.4° | 126.6° |
| C19 | N4 | H25 | 125.3° | 125.4° |
| N4 | C19 | N5 | 108.4° | 108.7° |
| N4 | C19 | H27 | 125.8° | 125.6° |
| N5 | C18 | H26 | 126.4° | 126.6° |
| C18 | N5 | C19 | 109.0° | 107.2° |
| C18 | N5 | H28 | 125.5° | 126.3° |
| N5 | C19 | H27 | 125.8° | 125.6° |
| C19 | N5 | H28 | 125.5° | 126.4° |
| C20 | N6 | H29 | 119.6° | 120.0° |
| N6 | C20 | C21 | 111.0° | 109.5° |
| N6 | C20 | C22 | 110.2° | 109.5° |
| N6 | C20 | H30 | 109.0° | 109.4° |
| C20 | N6 | C15 | 120.7° | 120.0° |
| H29 | N6 | C15 | 119.6° | 120.0° |
| C21 | C20 | C22 | 110.6° | 109.5° |
| C21 | C20 | H30 | 108.1° | 109.4° |
| C20 | C21 | O5 | 121.0° | 120.0° |
| C20 | C21 | N7 | 117.0° | 120.0° |
| C22 | C20 | H30 | 108.0° | 109.4° |
| C20 | C22 | O6 | 112.3° | 109.4° |
| C20 | C22 | H31 | 108.7° | 109.5° |
| C20 | C22 | H32 | 108.8° | 109.5° |
| O5 | C21 | N7 | 121.9° | 120.0° |
| O6 | C22 | H31 | 108.8° | 109.5° |
| O6 | C22 | H32 | 108.8° | 109.4° |
| C22 | O6 | H33 | 109.5° | 114.0° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| C23 | N7 | H34 | 119.7° | 120.0° |
| N7 | C23 | C24 | 111.8° | 109.5° |
| N7 | C23 | C26 | 109.7° | 109.5° |
| N7 | C23 | H35 | 109.9° | 109.5° |
| C23 | N7 | C21 | 120.7° | 120.0° |
| H34 | N7 | C21 | 119.6° | 120.0° |
| C24 | C23 | C26 | 107.7° | 109.5° |
| C24 | C23 | H35 | 108.7° | 109.4° |
| C23 | C24 | C25 | 112.6° | 109.5° |
| C23 | C24 | O7 | 103.2° | 109.5° |
| C23 | C24 | H36 | 109.8° | 109.5° |
| C26 | C23 | H35 | 109.0° | 109.5° |
| C23 | C26 | O11 | 121.4° | 120.0° |
| C23 | C26 | N8 | 116.2° | 120.0° |
| C25 | C24 | O7 | 109.2° | 109.5° |
| C25 | C24 | H36 | 110.4° | 109.5° |
| C24 | C25 | H37 | 109.5° | 109.5° |
| C24 | C25 | H38 | 109.5° | 109.4° |
| C24 | C25 | H39 | 109.5° | 109.4° |
| O7 | C24 | H36 | 111.4° | 109.4° |
| C24 | O7 | P1 | 124.4° | 123.0° |
| H37 | C25 | H38 | 109.5° | 109.5° |
| H37 | C25 | H39 | 109.5° | 109.5° |
| H38 | C25 | H39 | 109.5° | 109.4° |
| O7 | P1 | O8 | 112.4° | 109.5° |
| O7 | P1 | O9 | 102.1° | 109.5° |
| O7 | P1 | O10 | 101.4° | 109.4° |
| O8 | P1 | O9 | 113.7° | 109.4° |
| O8 | P1 | O10 | 113.9° | 109.5° |
| O9 | P1 | O10 | 112.1° | 109.5° |
| P1 | O9 | H40 | 109.5° | 114.0° |
| P1 | O10 | H41 | 109.5° | 114.0° |
| O11 | C26 | N8 | 122.4° | 120.0° |
| C27 | N8 | H42 | 117.1° | 120.0° |
| N8 | C27 | C28 | 111.9° | 109.5° |
| N8 | C27 | C29 | 110.3° | 109.4° |
| N8 | C27 | H43 | 109.1° | 109.5° |
| C27 | N8 | C26 | 125.8° | 120.0° |
| H42 | N8 | C26 | 117.1° | 120.0° |
| C28 | C27 | C29 | 108.8° | 109.5° |
| C28 | C27 | H43 | 108.3° | 109.5° |
| C27 | C28 | O12 | 120.9° | 120.0° |
| C27 | C28 | N9 | 116.9° | 120.0° |
| C29 | C27 | H43 | 108.3° | 109.5° |
| C27 | C29 | C30 | 115.0° | 109.5° |
| C27 | C29 | H44 | 108.1° | 109.4° |
| C27 | C29 | H45 | 108.1° | 109.4° |
| O12 | C28 | N9 | 122.1° | 120.0° |
| C30 | C29 | H44 | 108.1° | 109.5° |
| C30 | C29 | H45 | 108.1° | 109.5° |
| C29 | C30 | S1 | 109.5° | 109.5° |
| C29 | C30 | H46 | 109.4° | 109.5° |
| C29 | C30 | H47 | 109.5° | 109.5° |
| H44 | C29 | H45 | 109.5° | 109.4° |
| S1 | C30 | H46 | 109.5° | 109.4° |
| S1 | C30 | H47 | 109.4° | 109.4° |
| C30 | S1 | C31 | 101.1° | 103.0° |
| H46 | C30 | H47 | 109.5° | 109.4° |
| S1 | C31 | H48 | 109.5° | 109.5° |
| S1 | C31 | H49 | 109.4° | 109.4° |
| S1 | C31 | H50 | 109.5° | 109.5° |
| H48 | C31 | H49 | 109.5° | 109.5° |
| H48 | C31 | H50 | 109.4° | 109.5° |
| H49 | C31 | H50 | 109.5° | 109.4° |
| H51 | N9 | H52 | 120.0° | 120.1° |
| H51 | N9 | C28 | 120.0° | 119.9° |
| H52 | N9 | C28 | 120.0° | 120.0° |
| C33 | C32 | C39 | 109.4° | 109.5° |
| C33 | C32 | C40 | 109.5° | 109.5° |
| C32 | C33 | C34 | 109.5° | 109.5° |
| C32 | C33 | H53 | 109.5° | 109.5° |
| C32 | C33 | H54 | 109.4° | 109.5° |
| C33 | C32 | C2 | 105.2° | 109.4° |
| C39 | C32 | C40 | 109.5° | 109.5° |
| C32 | C39 | C38 | 109.5° | 109.5° |
| C32 | C39 | H62 | 109.4° | 109.5° |
| C32 | C39 | H63 | 109.5° | 109.4° |
| C39 | C32 | C2 | 107.9° | 109.5° |
| C32 | C40 | C36 | 109.6° | 109.5° |
| C32 | C40 | H64 | 109.4° | 109.5° |
| C32 | C40 | H65 | 109.4° | 109.5° |
| C40 | C32 | C2 | 115.2° | 109.5° |
| C34 | C33 | H53 | 109.4° | 109.4° |
| C34 | C33 | H54 | 109.5° | 109.4° |
| C33 | C34 | C35 | 109.6° | 109.5° |
| C33 | C34 | C41 | 109.5° | 109.4° |
| C33 | C34 | H55 | 109.4° | 109.5° |
| H53 | C33 | H54 | 109.5° | 109.5° |
| C35 | C34 | C41 | 109.4° | 109.4° |
| C35 | C34 | H55 | 109.5° | 109.5° |
| C34 | C35 | C36 | 109.5° | 109.5° |
| C34 | C35 | H56 | 109.5° | 109.4° |
| C34 | C35 | H57 | 109.5° | 109.4° |
| C41 | C34 | H55 | 109.5° | 109.5° |
| C34 | C41 | C38 | 109.5° | 109.5° |
| C34 | C41 | H66 | 109.5° | 109.5° |
| C34 | C41 | H67 | 109.5° | 109.5° |
| C36 | C35 | H56 | 109.4° | 109.5° |
| C36 | C35 | H57 | 109.5° | 109.5° |
| C35 | C36 | C37 | 109.5° | 109.5° |
| C35 | C36 | C40 | 109.5° | 109.5° |
| C35 | C36 | H58 | 109.5° | 109.5° |
| H56 | C35 | H57 | 109.4° | 109.5° |
| C37 | C36 | C40 | 109.4° | 109.5° |
| C37 | C36 | H58 | 109.5° | 109.5° |
| C36 | C37 | C38 | 109.5° | 109.5° |
| C36 | C37 | H59 | 109.4° | 109.4° |
| C36 | C37 | H60 | 109.5° | 109.5° |
| C40 | C36 | H58 | 109.5° | 109.5° |
| C36 | C40 | H64 | 109.5° | 109.4° |
| C36 | C40 | H65 | 109.5° | 109.4° |
| C38 | C37 | H59 | 109.5° | 109.4° |
| C38 | C37 | H60 | 109.5° | 109.5° |
| C37 | C38 | C39 | 109.4° | 109.5° |
| C37 | C38 | C41 | 109.4° | 109.5° |
| C37 | C38 | H61 | 109.5° | 109.5° |
| H59 | C37 | H60 | 109.5° | 109.5° |
| C39 | C38 | C41 | 109.4° | 109.5° |
| C39 | C38 | H61 | 109.5° | 109.5° |
| C38 | C39 | H62 | 109.5° | 109.5° |
| C38 | C39 | H63 | 109.5° | 109.5° |
| C41 | C38 | H61 | 109.6° | 109.4° |
| C38 | C41 | H66 | 109.5° | 109.5° |
| C38 | C41 | H67 | 109.5° | 109.5° |
| H62 | C39 | H63 | 109.5° | 109.4° |
| H64 | C40 | H65 | 109.5° | 109.5° |
| H66 | C41 | H67 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.6° | 179.7° |
| O1 | C1 | C2 | H1 | 36.1° | 119.9° |
| O1 | C1 | C2 | H2 | 153.9° | 120.1° |
| O1 | C1 | N1 | C3 | 0.3° | 0.0° |
| O1 | C1 | N1 | C7 | 176.5° | 179.7° |
| O1 | C1 | C2 | C32 | 85.0° | 0.1° |
| C1 | C2 | H1 | H2 | 116.5° | 120.0° |
| C1 | C2 | H1 | C32 | 126.9° | 120.0° |
| C1 | C2 | H2 | C32 | 126.9° | 120.0° |
| C2 | C1 | N1 | C3 | 179.9° | 179.7° |
| C2 | C1 | N1 | C7 | 3.9° | 0.6° |
| C1 | C2 | C32 | C33 | 52.9° | 180.0° |
| C1 | C2 | C32 | C39 | 169.6° | 60.0° |
| C1 | C2 | C32 | C40 | 67.7° | 60.0° |
| H1 | C2 | H2 | C32 | 116.5° | 120.1° |
| H1 | C2 | C32 | C33 | 68.1° | 60.0° |
| H1 | C2 | C32 | C39 | 48.6° | 180.0° |
| H1 | C2 | C32 | C40 | 171.2° | 59.9° |
| H1 | C2 | C1 | N1 | 143.5° | 59.7° |
| H2 | C2 | C32 | C33 | 174.1° | 60.0° |
| H2 | C2 | C32 | C39 | 69.2° | 60.0° |
| H2 | C2 | C32 | C40 | 53.4° | 180.0° |
| H2 | C2 | C1 | N1 | 25.7° | 60.3° |
| C3 | N1 | C7 | C1 | 176.5° | 179.7° |
| N1 | C3 | C4 | C5 | 114.9° | 117.8° |
| N1 | C3 | C4 | H3 | 122.9° | 121.0° |
| N1 | C3 | C5 | H3 | 117.4° | 119.5° |
| N1 | C3 | C4 | O2 | 23.1° | 0.0° |
| N1 | C3 | C5 | C6 | 37.1° | 22.2° |
| N1 | C3 | C5 | H4 | 155.9° | 140.6° |
| N1 | C3 | C5 | H5 | 81.6° | 96.1° |
| C3 | N1 | C7 | C6 | 11.0° | 24.4° |
| C3 | N1 | C7 | H8 | 108.0° | 94.5° |
| C3 | N1 | C7 | H9 | 129.9° | 143.2° |
| N1 | C3 | C4 | N2 | 156.7° | 180.0° |
| C7 | N1 | C3 | C4 | 104.6° | 120.7° |
| C7 | N1 | C3 | C5 | 16.2° | 1.3° |
| C7 | N1 | C3 | H3 | 133.0° | 118.3° |
| N1 | C7 | C6 | C5 | 34.2° | 37.3° |
| N1 | C7 | C6 | H8 | 118.9° | 118.9° |
| N1 | C7 | C6 | H9 | 118.9° | 118.8° |
| N1 | C7 | C6 | H6 | 84.7° | 80.8° |
| N1 | C7 | C6 | H7 | 153.1° | 155.3° |
| N1 | C7 | H8 | H9 | 123.2° | 122.3° |
| C4 | C3 | C5 | H3 | 122.2° | 121.1° |
| C3 | C4 | O2 | N2 | 179.9° | 180.0° |
| C4 | C3 | C5 | C6 | 83.2° | 97.3° |
| C4 | C3 | C5 | H4 | 35.5° | 21.1° |
| C4 | C3 | C5 | H5 | 158.0° | 144.5° |
| C3 | C4 | N2 | C8 | 179.9° | 180.0° |
| C3 | C4 | N2 | H10 | 0.1° | 0.0° |
| C4 | C3 | N1 | C1 | 78.7° | 59.6° |
| C5 | C3 | C4 | O2 | 91.7° | 117.8° |
| C3 | C5 | C6 | H4 | 118.7° | 118.4° |
| C3 | C5 | C6 | H5 | 118.8° | 118.4° |
| C3 | C5 | H4 | H5 | 123.6° | 123.3° |
| C3 | C5 | C6 | C7 | 44.5° | 35.7° |
| C3 | C5 | C6 | H6 | 74.5° | 82.6° |
| C3 | C5 | C6 | H7 | 163.4° | 153.6° |
| C5 | C3 | N1 | C1 | 160.5° | 179.0° |
| C5 | C3 | C4 | N2 | 88.4° | 62.2° |
| H3 | C3 | C4 | O2 | 146.0° | 121.0° |
| H3 | C3 | C5 | C6 | 154.5° | 141.7° |
| H3 | C3 | C5 | H4 | 86.7° | 100.0° |
| H3 | C3 | C5 | H5 | 35.8° | 23.4° |
| H3 | C3 | N1 | C1 | 43.7° | 61.5° |
| H3 | C3 | C4 | N2 | 33.8° | 59.0° |
| O2 | C4 | N2 | C8 | 0.2° | 0.0° |
| O2 | C4 | N2 | H10 | 179.8° | 180.0° |
| C6 | C5 | H4 | H5 | 123.6° | 123.2° |
| C5 | C6 | C7 | H6 | 118.9° | 118.1° |
| C5 | C6 | C7 | H7 | 118.9° | 118.0° |
| C5 | C6 | H6 | H7 | 123.1° | 123.9° |
| C5 | C6 | C7 | H8 | 84.7° | 81.6° |
| C5 | C6 | C7 | H9 | 153.1° | 156.1° |
| H4 | C5 | C6 | C7 | 163.2° | 154.0° |
| H4 | C5 | C6 | H6 | 44.3° | 35.8° |
| H4 | C5 | C6 | H7 | 77.9° | 88.0° |
| H5 | C5 | C6 | C7 | 74.3° | 82.7° |
| H5 | C5 | C6 | H6 | 166.8° | 159.1° |
| H5 | C5 | C6 | H7 | 44.6° | 35.3° |
| C7 | C6 | H6 | H7 | 123.2° | 123.9° |
| C6 | C7 | H8 | H9 | 123.2° | 122.3° |
| C6 | C7 | N1 | C1 | 172.5° | 155.8° |
| H6 | C6 | C7 | H8 | 156.4° | 160.3° |
| H6 | C6 | C7 | H9 | 34.2° | 38.0° |
| H7 | C6 | C7 | H8 | 34.2° | 36.5° |
| H7 | C6 | C7 | H9 | 88.0° | 85.9° |
| H8 | C7 | N1 | C1 | 68.6° | 85.2° |
| H9 | C7 | N1 | C1 | 53.6° | 37.1° |
| C8 | N2 | H10 | C4 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 122.8° | 120.0° |
| N2 | C8 | C9 | H11 | 119.8° | 120.0° |
| N2 | C8 | C10 | H11 | 118.5° | 120.0° |
| N2 | C8 | C9 | O3 | 177.7° | 0.0° |
| N2 | C8 | C10 | C11 | 65.9° | 65.0° |
| N2 | C8 | C10 | H12 | 54.7° | 55.0° |
| N2 | C8 | C10 | H13 | 173.5° | 175.0° |
| N2 | C8 | C9 | N3 | 3.0° | 180.0° |
| H10 | N2 | C8 | C9 | 84.7° | 25.0° |
| H10 | N2 | C8 | C10 | 38.0° | 95.0° |
| H10 | N2 | C8 | H11 | 156.0° | 145.0° |
| C9 | C8 | C10 | H11 | 117.5° | 120.0° |
| C8 | C9 | O3 | N3 | 179.2° | 180.0° |
| C9 | C8 | C10 | C11 | 170.2° | 175.0° |
| C9 | C8 | C10 | H12 | 69.2° | 65.0° |
| C9 | C8 | C10 | H13 | 49.5° | 55.0° |
| C8 | C9 | N3 | C14 | 178.8° | 180.0° |
| C8 | C9 | N3 | H21 | 1.2° | 0.0° |
| C9 | C8 | N2 | C4 | 95.3° | 155.0° |
| C10 | C8 | C9 | O3 | 59.6° | 120.0° |
| C8 | C10 | C11 | H12 | 120.6° | 120.0° |
| C8 | C10 | C11 | H13 | 120.6° | 120.0° |
| C8 | C10 | H12 | H13 | 118.0° | 120.1° |
| C8 | C10 | C11 | C12 | 177.7° | 175.0° |
| C8 | C10 | C11 | C13 | 56.4° | 65.0° |
| C8 | C10 | C11 | H14 | 62.8° | 55.0° |
| C10 | C8 | N2 | C4 | 142.0° | 85.0° |
| C10 | C8 | C9 | N3 | 119.7° | 60.0° |
| H11 | C8 | C9 | O3 | 57.9° | 120.0° |
| H11 | C8 | C10 | C11 | 52.6° | 55.0° |
| H11 | C8 | C10 | H12 | 173.3° | 175.0° |
| H11 | C8 | C10 | H13 | 68.0° | 65.0° |
| H11 | C8 | N2 | C4 | 24.0° | 35.0° |
| H11 | C8 | C9 | N3 | 122.8° | 60.0° |
| O3 | C9 | N3 | C14 | 2.0° | 0.0° |
| O3 | C9 | N3 | H21 | 178.1° | 180.0° |
| C11 | C10 | H12 | H13 | 118.1° | 120.0° |
| C10 | C11 | C12 | C13 | 120.7° | 120.0° |
| C10 | C11 | C12 | H14 | 119.4° | 119.9° |
| C10 | C11 | C13 | H14 | 119.1° | 120.0° |
| C10 | C11 | C12 | H15 | 180.0° | 60.0° |
| C10 | C11 | C12 | H16 | 60.0° | 180.0° |
| C10 | C11 | C12 | H17 | 60.0° | 60.0° |
| C10 | C11 | C13 | H18 | 180.0° | 60.0° |
| C10 | C11 | C13 | H19 | 60.0° | 180.0° |
| C10 | C11 | C13 | H20 | 60.0° | 60.0° |
| H12 | C10 | C11 | C12 | 61.7° | 55.0° |
| H12 | C10 | C11 | C13 | 177.0° | 175.0° |
| H12 | C10 | C11 | H14 | 57.8° | 65.0° |
| H13 | C10 | C11 | C12 | 57.1° | 65.0° |
| H13 | C10 | C11 | C13 | 64.2° | 55.0° |
| H13 | C10 | C11 | H14 | 176.6° | 175.0° |
| C12 | C11 | C13 | H14 | 119.9° | 120.0° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H17 | 120.0° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.0° |
| C12 | C11 | C13 | H18 | 59.0° | 180.0° |
| C12 | C11 | C13 | H19 | 61.0° | 60.0° |
| C12 | C11 | C13 | H20 | 179.0° | 60.1° |
| C13 | C11 | C12 | H15 | 59.3° | 60.0° |
| C13 | C11 | C12 | H16 | 179.3° | 60.0° |
| C13 | C11 | C12 | H17 | 60.7° | 180.0° |
| C11 | C13 | H18 | H19 | 120.0° | 120.1° |
| C11 | C13 | H18 | H20 | 120.0° | 120.0° |
| C11 | C13 | H19 | H20 | 120.0° | 120.0° |
| H14 | C11 | C12 | H15 | 60.6° | 179.9° |
| H14 | C11 | C12 | H16 | 59.4° | 60.0° |
| H14 | C11 | C12 | H17 | 179.4° | 60.0° |
| H14 | C11 | C13 | H18 | 60.9° | 60.0° |
| H14 | C11 | C13 | H19 | 179.1° | 60.0° |
| H14 | C11 | C13 | H20 | 59.1° | 179.9° |
| H15 | C12 | H16 | H17 | 119.9° | 120.0° |
| H18 | C13 | H19 | H20 | 120.0° | 119.9° |
| C14 | N3 | H21 | C9 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 121.3° | 120.0° |
| N3 | C14 | C15 | H22 | 119.1° | 120.1° |
| N3 | C14 | C16 | H22 | 121.0° | 120.0° |
| N3 | C14 | C15 | O4 | 14.4° | 0.0° |
| N3 | C14 | C16 | C17 | 56.1° | 65.0° |
| N3 | C14 | C16 | H23 | 176.8° | 55.1° |
| N3 | C14 | C16 | H24 | 64.6° | 175.0° |
| N3 | C14 | C15 | N6 | 164.9° | 180.0° |
| H21 | N3 | C14 | C15 | 22.5° | 25.0° |
| H21 | N3 | C14 | C16 | 98.5° | 95.0° |
| H21 | N3 | C14 | H22 | 141.2° | 145.1° |
| C15 | C14 | C16 | H22 | 119.7° | 120.0° |
| C14 | C15 | O4 | N6 | 179.2° | 180.0° |
| C15 | C14 | C16 | C17 | 63.2° | 175.0° |
| C15 | C14 | C16 | H23 | 57.4° | 64.9° |
| C15 | C14 | C16 | H24 | 176.0° | 55.0° |
| C14 | C15 | N6 | C20 | 179.9° | 180.0° |
| C14 | C15 | N6 | H29 | 0.1° | 0.0° |
| C15 | C14 | N3 | C9 | 157.4° | 155.0° |
| C16 | C14 | C15 | O4 | 106.9° | 120.0° |
| C14 | C16 | C17 | H23 | 120.7° | 120.1° |
| C14 | C16 | C17 | H24 | 120.7° | 120.0° |
| C14 | C16 | H23 | H24 | 117.9° | 119.9° |
| C14 | C16 | C17 | N4 | 66.6° | 95.0° |
| C14 | C16 | C17 | C18 | 113.7° | 85.3° |
| C16 | C14 | N3 | C9 | 81.5° | 85.0° |
| C16 | C14 | C15 | N6 | 73.8° | 60.0° |
| H22 | C14 | C15 | O4 | 133.6° | 120.0° |
| H22 | C14 | C16 | C17 | 177.0° | 55.0° |
| H22 | C14 | C16 | H23 | 62.3° | 175.0° |
| H22 | C14 | C16 | H24 | 56.3° | 65.0° |
| H22 | C14 | N3 | C9 | 38.8° | 34.9° |
| H22 | C14 | C15 | N6 | 45.7° | 60.0° |
| O4 | C15 | N6 | C20 | 0.6° | 0.0° |
| O4 | C15 | N6 | H29 | 179.4° | 180.0° |
| C17 | C16 | H23 | H24 | 117.9° | 120.0° |
| C16 | C17 | N4 | C18 | 179.8° | 179.7° |
| C16 | C17 | N4 | C19 | 179.7° | 180.0° |
| C16 | C17 | N4 | H25 | 0.3° | 0.1° |
| C16 | C17 | C18 | N5 | 179.7° | 180.0° |
| C16 | C17 | C18 | H26 | 0.3° | 0.0° |
| H23 | C16 | C17 | N4 | 54.1° | 25.0° |
| H23 | C16 | C17 | C18 | 125.6° | 154.7° |
| H24 | C16 | C17 | N4 | 172.7° | 145.0° |
| H24 | C16 | C17 | C18 | 7.0° | 34.7° |
| C17 | N4 | C19 | H25 | 180.0° | 180.0° |
| N4 | C17 | C18 | N5 | 0.1° | 0.2° |
| N4 | C17 | C18 | H26 | 179.9° | 179.7° |
| C17 | N4 | C19 | N5 | 0.0° | 0.2° |
| C17 | N4 | C19 | H27 | 180.0° | 180.0° |
| C18 | C17 | N4 | C19 | 0.1° | 0.3° |
| C18 | C17 | N4 | H25 | 179.9° | 179.8° |
| C17 | C18 | N5 | H26 | 180.0° | 180.0° |
| C17 | C18 | N5 | C19 | 0.1° | 0.1° |
| C17 | C18 | N5 | H28 | 179.9° | 180.0° |
| N4 | C19 | N5 | C18 | 0.1° | 0.0° |
| N4 | C19 | N5 | H27 | 180.0° | 179.8° |
| N4 | C19 | N5 | H28 | 179.9° | 179.8° |
| H25 | N4 | C19 | N5 | 180.0° | 179.9° |
| H25 | N4 | C19 | H27 | 0.0° | 0.1° |
| C18 | N5 | C19 | H28 | 180.0° | 179.9° |
| C18 | N5 | C19 | H27 | 180.0° | 179.8° |
| H26 | C18 | N5 | C19 | 179.9° | 179.8° |
| H26 | C18 | N5 | H28 | 0.1° | 0.0° |
| H27 | C19 | N5 | H28 | 0.0° | 0.0° |
| C20 | N6 | H29 | C15 | 180.0° | 180.0° |
| N6 | C20 | C21 | C22 | 122.6° | 120.1° |
| N6 | C20 | C21 | H30 | 119.4° | 120.0° |
| N6 | C20 | C22 | H30 | 118.9° | 120.0° |
| N6 | C20 | C21 | O5 | 0.6° | 0.1° |
| N6 | C20 | C22 | O6 | 57.0° | 65.0° |
| N6 | C20 | C22 | H31 | 177.4° | 175.0° |
| N6 | C20 | C22 | H32 | 63.5° | 54.9° |
| N6 | C20 | C21 | N7 | 179.6° | 180.0° |
| H29 | N6 | C20 | C21 | 107.9° | 25.0° |
| H29 | N6 | C20 | C22 | 14.9° | 95.0° |
| H29 | N6 | C20 | H30 | 133.2° | 145.0° |
| C21 | C20 | C22 | H30 | 118.0° | 120.0° |
| C20 | C21 | O5 | N7 | 179.8° | 179.9° |
| C21 | C20 | C22 | O6 | 66.1° | 55.1° |
| C21 | C20 | C22 | H31 | 54.4° | 65.0° |
| C21 | C20 | C22 | H32 | 173.5° | 175.0° |
| C20 | C21 | N7 | C23 | 157.6° | 180.0° |
| C20 | C21 | N7 | H34 | 22.4° | 0.0° |
| C21 | C20 | N6 | C15 | 72.1° | 155.0° |
| C22 | C20 | C21 | O5 | 123.1° | 120.0° |
| C20 | C22 | O6 | H31 | 120.4° | 120.0° |
| C20 | C22 | O6 | H32 | 120.4° | 120.0° |
| C20 | C22 | H31 | H32 | 118.7° | 120.1° |
| C20 | C22 | O6 | H33 | 180.0° | 180.0° |
| C22 | C20 | N6 | C15 | 165.1° | 84.9° |
| C22 | C20 | C21 | N7 | 57.0° | 59.9° |
| H30 | C20 | C21 | O5 | 118.9° | 120.0° |
| H30 | C20 | C22 | O6 | 175.9° | 175.0° |
| H30 | C20 | C22 | H31 | 63.7° | 55.0° |
| H30 | C20 | C22 | H32 | 55.4° | 65.1° |
| H30 | C20 | N6 | C15 | 46.8° | 35.0° |
| H30 | C20 | C21 | N7 | 61.0° | 60.0° |
| O5 | C21 | N7 | C23 | 22.3° | 0.0° |
| O5 | C21 | N7 | H34 | 157.7° | 180.0° |
| O6 | C22 | H31 | H32 | 118.8° | 120.0° |
| H31 | C22 | O6 | H33 | 59.6° | 59.9° |
| H32 | C22 | O6 | H33 | 59.6° | 60.1° |
| C23 | N7 | H34 | C21 | 180.0° | 180.0° |
| N7 | C23 | C24 | C26 | 120.6° | 120.0° |
| N7 | C23 | C24 | H35 | 121.5° | 120.0° |
| N7 | C23 | C26 | H35 | 120.3° | 120.0° |
| N7 | C23 | C24 | C25 | 175.2° | 58.1° |
| N7 | C23 | C24 | O7 | 57.6° | 178.1° |
| N7 | C23 | C24 | H36 | 61.3° | 61.9° |
| N7 | C23 | C26 | O11 | 44.8° | 25.0° |
| N7 | C23 | C26 | N8 | 135.7° | 155.0° |
| H34 | N7 | C23 | C24 | 12.5° | 95.0° |
| H34 | N7 | C23 | C26 | 106.9° | 25.0° |
| H34 | N7 | C23 | H35 | 133.3° | 145.0° |
| C24 | C23 | C26 | H35 | 117.7° | 120.0° |
| C23 | C24 | C25 | O7 | 114.0° | 120.0° |
| C23 | C24 | C25 | H36 | 123.1° | 120.0° |
| C23 | C24 | O7 | H36 | 117.8° | 120.0° |
| C23 | C24 | C25 | H37 | 180.0° | 60.0° |
| C23 | C24 | C25 | H38 | 60.0° | 180.0° |
| C23 | C24 | C25 | H39 | 60.0° | 60.0° |
| C23 | C24 | O7 | P1 | 115.4° | 124.9° |
| C24 | C23 | C26 | O11 | 77.1° | 95.0° |
| C24 | C23 | N7 | C21 | 167.5° | 85.0° |
| C24 | C23 | C26 | N8 | 102.4° | 85.0° |
| C26 | C23 | C24 | C25 | 64.1° | 61.9° |
| C26 | C23 | C24 | O7 | 178.2° | 58.1° |
| C26 | C23 | C24 | H36 | 59.3° | 178.1° |
| C23 | C26 | O11 | N8 | 179.5° | 180.0° |
| C23 | C26 | N8 | C27 | 164.1° | 175.1° |
| C23 | C26 | N8 | H42 | 16.0° | 4.8° |
| C26 | C23 | N7 | C21 | 73.1° | 155.0° |
| H35 | C23 | C24 | C25 | 53.8° | 178.1° |
| H35 | C23 | C24 | O7 | 63.9° | 61.9° |
| H35 | C23 | C24 | H36 | 177.2° | 58.0° |
| H35 | C23 | C26 | O11 | 165.2° | 145.1° |
| H35 | C23 | N7 | C21 | 46.7° | 34.9° |
| H35 | C23 | C26 | N8 | 15.3° | 35.0° |
| C25 | C24 | O7 | H36 | 122.2° | 120.0° |
| C24 | C25 | H37 | H38 | 120.0° | 120.0° |
| C24 | C25 | H37 | H39 | 120.0° | 120.0° |
| C24 | C25 | H38 | H39 | 120.0° | 119.9° |
| C25 | C24 | O7 | P1 | 124.6° | 115.1° |
| O7 | C24 | C25 | H37 | 66.0° | 60.0° |
| O7 | C24 | C25 | H38 | 174.0° | 60.0° |
| O7 | C24 | C25 | H39 | 54.0° | 180.0° |
| C24 | O7 | P1 | O8 | 45.1° | 54.9° |
| C24 | O7 | P1 | O9 | 77.1° | 174.9° |
| C24 | O7 | P1 | O10 | 167.1° | 65.1° |
| H36 | C24 | C25 | H37 | 56.8° | 180.0° |
| H36 | C24 | C25 | H38 | 63.2° | 60.0° |
| H36 | C24 | C25 | H39 | 176.8° | 60.0° |
| H36 | C24 | O7 | P1 | 2.4° | 5.0° |
| H37 | C25 | H38 | H39 | 120.0° | 120.1° |
| O7 | P1 | O8 | O9 | 115.4° | 120.0° |
| O7 | P1 | O8 | O10 | 114.5° | 120.0° |
| O7 | P1 | O9 | O10 | 107.7° | 120.0° |
| O7 | P1 | O9 | H40 | 121.3° | 180.0° |
| O7 | P1 | O10 | H41 | 121.0° | 55.1° |
| O8 | P1 | O9 | O10 | 130.9° | 120.0° |
| O8 | P1 | O9 | H40 | 0.0° | 60.0° |
| O8 | P1 | O10 | H41 | 0.0° | 175.1° |
| O9 | P1 | O10 | H41 | 130.8° | 64.9° |
| O10 | P1 | O9 | H40 | 130.9° | 60.0° |
| O11 | C26 | N8 | C27 | 15.4° | 4.9° |
| O11 | C26 | N8 | H42 | 164.5° | 175.1° |
| C27 | N8 | H42 | C26 | 180.0° | 180.0° |
| N8 | C27 | C28 | C29 | 122.1° | 120.0° |
| N8 | C27 | C28 | H43 | 120.4° | 120.0° |
| N8 | C27 | C29 | H43 | 119.4° | 120.0° |
| N8 | C27 | C28 | O12 | 29.5° | 22.7° |
| N8 | C27 | C29 | C30 | 57.7° | 65.0° |
| N8 | C27 | C29 | H44 | 63.1° | 55.1° |
| N8 | C27 | C29 | H45 | 178.5° | 175.0° |
| N8 | C27 | C28 | N9 | 150.9° | 157.3° |
| H42 | N8 | C27 | C28 | 86.1° | 94.0° |
| H42 | N8 | C27 | C29 | 35.1° | 26.0° |
| H42 | N8 | C27 | H43 | 154.0° | 145.9° |
| C28 | C27 | C29 | H43 | 117.6° | 120.0° |
| C27 | C28 | O12 | N9 | 179.6° | 180.0° |
| C28 | C27 | C29 | C30 | 179.3° | 175.0° |
| C28 | C27 | C29 | H44 | 59.9° | 65.0° |
| C28 | C27 | C29 | H45 | 58.4° | 55.0° |
| C27 | C28 | N9 | H51 | 179.6° | 0.0° |
| C27 | C28 | N9 | H52 | 0.4° | 180.0° |
| C28 | C27 | N8 | C26 | 93.9° | 86.0° |
| C29 | C27 | C28 | O12 | 92.6° | 97.3° |
| C27 | C29 | C30 | H44 | 120.8° | 120.0° |
| C27 | C29 | C30 | H45 | 120.8° | 120.0° |
| C27 | C29 | H44 | H45 | 117.5° | 119.9° |
| C27 | C29 | C30 | S1 | 175.5° | 180.0° |
| C27 | C29 | C30 | H46 | 55.5° | 60.0° |
| C27 | C29 | C30 | H47 | 64.5° | 60.0° |
| C29 | C27 | N8 | C26 | 144.8° | 154.0° |
| C29 | C27 | C28 | N9 | 87.0° | 82.7° |
| H43 | C27 | C28 | O12 | 149.8° | 142.7° |
| H43 | C27 | C29 | C30 | 61.7° | 55.0° |
| H43 | C27 | C29 | H44 | 177.5° | 175.0° |
| H43 | C27 | C29 | H45 | 59.1° | 65.0° |
| H43 | C27 | N8 | C26 | 26.0° | 34.1° |
| H43 | C27 | C28 | N9 | 30.6° | 37.3° |
| O12 | C28 | N9 | H51 | 0.0° | 180.0° |
| O12 | C28 | N9 | H52 | 180.0° | 0.0° |
| C30 | C29 | H44 | H45 | 117.5° | 120.1° |
| C29 | C30 | S1 | H46 | 120.0° | 120.0° |
| C29 | C30 | S1 | H47 | 120.0° | 120.0° |
| C29 | C30 | H46 | H47 | 120.0° | 120.1° |
| C29 | C30 | S1 | C31 | 125.8° | 180.0° |
| H44 | C29 | C30 | S1 | 63.7° | 60.0° |
| H44 | C29 | C30 | H46 | 176.3° | 180.0° |
| H44 | C29 | C30 | H47 | 56.3° | 60.0° |
| H45 | C29 | C30 | S1 | 54.7° | 60.0° |
| H45 | C29 | C30 | H46 | 65.3° | 60.0° |
| H45 | C29 | C30 | H47 | 174.7° | 180.0° |
| S1 | C30 | H46 | H47 | 120.0° | 119.9° |
| C30 | S1 | C31 | H48 | 180.0° | 60.0° |
| C30 | S1 | C31 | H49 | 60.0° | 60.0° |
| C30 | S1 | C31 | H50 | 60.0° | 179.9° |
| H46 | C30 | S1 | C31 | 5.8° | 59.9° |
| H47 | C30 | S1 | C31 | 114.1° | 60.0° |
| S1 | C31 | H48 | H49 | 120.0° | 120.0° |
| S1 | C31 | H48 | H50 | 120.0° | 120.0° |
| S1 | C31 | H49 | H50 | 120.0° | 120.0° |
| H48 | C31 | H49 | H50 | 120.0° | 120.1° |
| H51 | N9 | H52 | C28 | 180.0° | 180.0° |
| C33 | C32 | C39 | C40 | 119.9° | 120.0° |
| C33 | C32 | C39 | C2 | 114.0° | 119.9° |
| C33 | C32 | C40 | C2 | 118.3° | 119.9° |
| C32 | C33 | C34 | H53 | 120.0° | 120.0° |
| C32 | C33 | C34 | H54 | 120.0° | 120.0° |
| C32 | C33 | H53 | H54 | 120.0° | 120.1° |
| C32 | C33 | C34 | C35 | 59.9° | 60.0° |
| C32 | C33 | C34 | C41 | 60.1° | 60.0° |
| C32 | C33 | C34 | H55 | 179.9° | 180.0° |
| C33 | C32 | C40 | C36 | 59.9° | 60.0° |
| C33 | C32 | C39 | C38 | 60.1° | 60.0° |
| C33 | C32 | C39 | H62 | 59.9° | 60.0° |
| C33 | C32 | C39 | H63 | 179.9° | 179.9° |
| C33 | C32 | C40 | H64 | 180.0° | 180.0° |
| C33 | C32 | C40 | H65 | 60.1° | 59.9° |
| C39 | C32 | C40 | C2 | 121.8° | 120.1° |
| C39 | C32 | C33 | C34 | 60.1° | 60.0° |
| C39 | C32 | C33 | H53 | 179.9° | 180.0° |
| C39 | C32 | C33 | H54 | 59.9° | 60.0° |
| C39 | C32 | C40 | C36 | 60.0° | 60.0° |
| C32 | C39 | C38 | C37 | 59.9° | 60.0° |
| C32 | C39 | C38 | H62 | 120.0° | 120.1° |
| C32 | C39 | C38 | H63 | 120.0° | 120.0° |
| C32 | C39 | C38 | C41 | 60.0° | 60.0° |
| C32 | C39 | C38 | H61 | 179.9° | 180.0° |
| C32 | C39 | H62 | H63 | 120.0° | 119.9° |
| C39 | C32 | C40 | H64 | 60.1° | 60.0° |
| C39 | C32 | C40 | H65 | 180.0° | 179.9° |
| C40 | C32 | C33 | C34 | 59.8° | 60.0° |
| C40 | C32 | C33 | H53 | 60.2° | 59.9° |
| C40 | C32 | C33 | H54 | 179.8° | 180.0° |
| C32 | C40 | C36 | C35 | 59.9° | 60.0° |
| C32 | C40 | C36 | C37 | 60.1° | 60.0° |
| C32 | C40 | C36 | H64 | 120.0° | 120.0° |
| C32 | C40 | C36 | H65 | 120.0° | 120.0° |
| C32 | C40 | C36 | H58 | 179.9° | 180.0° |
| C40 | C32 | C39 | C38 | 59.8° | 60.0° |
| C40 | C32 | C39 | H62 | 179.8° | 179.9° |
| C40 | C32 | C39 | H63 | 60.2° | 60.0° |
| C32 | C40 | H64 | H65 | 119.9° | 120.1° |
| C34 | C33 | H53 | H54 | 120.0° | 119.9° |
| C33 | C34 | C35 | C41 | 120.1° | 119.9° |
| C33 | C34 | C35 | H55 | 120.0° | 120.0° |
| C33 | C34 | C41 | H55 | 119.9° | 120.0° |
| C33 | C34 | C35 | C36 | 59.9° | 60.0° |
| C33 | C34 | C35 | H56 | 60.1° | 60.0° |
| C33 | C34 | C35 | H57 | 179.9° | 180.0° |
| C33 | C34 | C41 | C38 | 60.0° | 60.0° |
| C33 | C34 | C41 | H66 | 180.0° | 180.0° |
| C33 | C34 | C41 | H67 | 60.0° | 60.1° |
| C34 | C33 | C32 | C2 | 175.8° | 180.0° |
| H53 | C33 | C34 | C35 | 60.1° | 60.0° |
| H53 | C33 | C34 | C41 | 179.9° | 180.0° |
| H53 | C33 | C34 | H55 | 59.9° | 60.0° |
| H53 | C33 | C32 | C2 | 64.2° | 60.0° |
| H54 | C33 | C34 | C35 | 179.9° | 180.0° |
| H54 | C33 | C34 | C41 | 59.9° | 60.1° |
| H54 | C33 | C34 | H55 | 60.1° | 60.0° |
| H54 | C33 | C32 | C2 | 55.8° | 60.0° |
| C35 | C34 | C41 | H55 | 120.0° | 120.0° |
| C34 | C35 | C36 | H56 | 120.0° | 120.0° |
| C34 | C35 | C36 | H57 | 120.0° | 120.0° |
| C34 | C35 | H56 | H57 | 120.0° | 120.0° |
| C34 | C35 | C36 | C37 | 60.1° | 60.0° |
| C34 | C35 | C36 | C40 | 59.9° | 60.0° |
| C34 | C35 | C36 | H58 | 179.9° | 180.0° |
| C35 | C34 | C41 | C38 | 60.1° | 60.0° |
| C35 | C34 | C41 | H66 | 59.9° | 60.0° |
| C35 | C34 | C41 | H67 | 179.9° | 180.0° |
| C41 | C34 | C35 | C36 | 60.2° | 60.0° |
| C41 | C34 | C35 | H56 | 179.8° | 180.0° |
| C41 | C34 | C35 | H57 | 59.8° | 60.1° |
| C34 | C41 | C38 | C37 | 59.9° | 60.0° |
| C34 | C41 | C38 | C39 | 59.9° | 60.0° |
| C34 | C41 | C38 | H66 | 120.0° | 120.0° |
| C34 | C41 | C38 | H67 | 120.0° | 120.0° |
| C34 | C41 | C38 | H61 | 180.0° | 180.0° |
| C34 | C41 | H66 | H67 | 120.0° | 120.0° |
| H55 | C34 | C35 | C36 | 179.9° | 180.0° |
| H55 | C34 | C35 | H56 | 59.9° | 60.0° |
| H55 | C34 | C35 | H57 | 60.1° | 60.0° |
| H55 | C34 | C41 | C38 | 179.9° | 180.0° |
| H55 | C34 | C41 | H66 | 60.1° | 60.0° |
| H55 | C34 | C41 | H67 | 59.9° | 60.0° |
| C36 | C35 | H56 | H57 | 120.0° | 120.1° |
| C35 | C36 | C37 | C40 | 120.0° | 120.0° |
| C35 | C36 | C37 | H58 | 120.0° | 120.0° |
| C35 | C36 | C40 | H58 | 120.0° | 120.0° |
| C35 | C36 | C37 | C38 | 59.9° | 60.0° |
| C35 | C36 | C37 | H59 | 179.9° | 180.0° |
| C35 | C36 | C37 | H60 | 60.1° | 60.0° |
| C35 | C36 | C40 | H64 | 180.0° | 180.0° |
| C35 | C36 | C40 | H65 | 60.1° | 60.0° |
| H56 | C35 | C36 | C37 | 179.9° | 180.0° |
| H56 | C35 | C36 | C40 | 60.1° | 60.0° |
| H56 | C35 | C36 | H58 | 59.9° | 60.1° |
| H57 | C35 | C36 | C37 | 59.9° | 60.0° |
| H57 | C35 | C36 | C40 | 179.9° | 180.0° |
| H57 | C35 | C36 | H58 | 60.1° | 60.0° |
| C37 | C36 | C40 | H58 | 119.9° | 120.0° |
| C36 | C37 | C38 | H59 | 120.0° | 119.9° |
| C36 | C37 | C38 | H60 | 120.0° | 120.0° |
| C36 | C37 | H59 | H60 | 120.0° | 120.0° |
| C36 | C37 | C38 | C39 | 60.0° | 60.0° |
| C36 | C37 | C38 | C41 | 59.8° | 60.0° |
| C36 | C37 | C38 | H61 | 179.9° | 180.0° |
| C37 | C36 | C40 | H64 | 59.9° | 60.0° |
| C37 | C36 | C40 | H65 | 179.9° | 180.0° |
| C40 | C36 | C37 | C38 | 60.2° | 60.0° |
| C40 | C36 | C37 | H59 | 59.9° | 60.0° |
| C40 | C36 | C37 | H60 | 179.8° | 180.0° |
| C36 | C40 | H64 | H65 | 120.0° | 119.9° |
| C36 | C40 | C32 | C2 | 178.2° | 180.0° |
| H58 | C36 | C37 | C38 | 179.9° | 180.0° |
| H58 | C36 | C37 | H59 | 60.1° | 60.1° |
| H58 | C36 | C37 | H60 | 59.9° | 60.0° |
| H58 | C36 | C40 | H64 | 60.1° | 60.0° |
| H58 | C36 | C40 | H65 | 59.9° | 60.0° |
| C38 | C37 | H59 | H60 | 120.0° | 120.0° |
| C37 | C38 | C39 | C41 | 119.9° | 120.0° |
| C37 | C38 | C39 | H61 | 120.1° | 120.0° |
| C37 | C38 | C41 | H61 | 120.1° | 120.0° |
| C37 | C38 | C39 | H62 | 179.9° | 180.0° |
| C37 | C38 | C39 | H63 | 60.1° | 60.0° |
| C37 | C38 | C41 | H66 | 60.1° | 60.0° |
| C37 | C38 | C41 | H67 | 180.0° | 180.0° |
| H59 | C37 | C38 | C39 | 59.9° | 60.0° |
| H59 | C37 | C38 | C41 | 179.8° | 180.0° |
| H59 | C37 | C38 | H61 | 60.1° | 60.1° |
| H60 | C37 | C38 | C39 | 179.9° | 180.0° |
| H60 | C37 | C38 | C41 | 60.2° | 60.0° |
| H60 | C37 | C38 | H61 | 59.9° | 60.0° |
| C39 | C38 | C41 | H61 | 120.1° | 120.0° |
| C38 | C39 | H62 | H63 | 120.0° | 120.0° |
| C39 | C38 | C41 | H66 | 179.9° | 180.0° |
| C39 | C38 | C41 | H67 | 60.1° | 60.0° |
| C38 | C39 | C32 | C2 | 174.1° | 180.0° |
| C41 | C38 | C39 | H62 | 60.0° | 60.0° |
| C41 | C38 | C39 | H63 | 180.0° | 180.0° |
| C38 | C41 | H66 | H67 | 120.0° | 120.0° |
| H61 | C38 | C39 | H62 | 60.1° | 59.9° |
| H61 | C38 | C39 | H63 | 59.9° | 60.0° |
| H61 | C38 | C41 | H66 | 60.0° | 60.0° |
| H61 | C38 | C41 | H67 | 59.9° | 60.0° |
| H62 | C39 | C32 | C2 | 54.1° | 59.9° |
| H63 | C39 | C32 | C2 | 65.9° | 60.0° |
| H64 | C40 | C32 | C2 | 61.7° | 60.0° |
| H65 | C40 | C32 | C2 | 58.2° | 60.0° |
| N1 | C1 | C2 | C32 | 95.4° | 179.7° |
