PRD_001159
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 | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| 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 | 1.51Å | |
| 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 | 1.46Å | 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 | 1.45Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| 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 | 1.45Å | |
| N6 | H29 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| 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 | 1.56Å | |
| C23 | C26 | sing | 1.51Å | 1.56Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | O7 | sing | 1.43Å | 1.45Å | |
| 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 | 1.61Å | |
| P1 | O8 | doub | 1.48Å | 1.47Å | |
| 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 | 1.20Å | |
| N8 | C27 | sing | 1.46Å | 1.47Å | |
| 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 | 1.78Å | |
| 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 | doub | 1.38Å | 1.52Å | Aromatic |
| C32 | C37 | sing | 1.38Å | 1.52Å | Aromatic |
| C32 | C38 | sing | 1.51Å | 1.53Å | |
| C33 | C34 | sing | 1.38Å | 1.52Å | Aromatic |
| C33 | H53 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.38Å | 1.51Å | Aromatic |
| C34 | H54 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | sing | 1.38Å | 1.51Å | Aromatic |
| C35 | H55 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.38Å | 1.52Å | Aromatic |
| C36 | H56 | sing | 1.08Å | 1.08Å | |
| C37 | H57 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | H58 | sing | 1.09Å | 1.10Å | |
| C38 | H59 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.51Å | |
| C39 | H60 | sing | 1.09Å | 1.10Å | |
| C39 | H61 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C40 | H62 | sing | 1.09Å | 1.10Å | |
| C40 | H63 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.51Å | 1.51Å | |
| C41 | H64 | sing | 1.09Å | 1.10Å | |
| C41 | H65 | sing | 1.09Å | 1.10Å | |
| C42 | O13 | doub | 1.21Å | 1.23Å | |
| C43 | N10 | sing | 1.47Å | 1.46Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C43 | H66 | sing | 1.09Å | 1.10Å | |
| C43 | H67 | sing | 1.09Å | 1.10Å | |
| N10 | H68 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | H69 | sing | 1.09Å | 1.10Å | |
| C44 | H70 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C45 | H71 | sing | 1.09Å | 1.10Å | |
| C45 | H72 | sing | 1.09Å | 1.10Å | |
| C46 | H73 | sing | 1.09Å | 1.10Å | |
| C46 | H74 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| 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 | C46 | sing | 1.53Å | 1.66Å | |
| C42 | N10 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.8° | 120.0° |
| O1 | C1 | N1 | 122.0° | 119.9° |
| C1 | C2 | H1 | 107.4° | 109.5° |
| C1 | C2 | H2 | 107.4° | 109.5° |
| C2 | C1 | N1 | 117.2° | 120.1° |
| C1 | C2 | C46 | 117.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | C46 | 107.4° | 109.4° |
| H2 | C2 | C46 | 107.4° | 109.5° |
| C3 | N1 | C7 | 110.7° | 108.7° |
| N1 | C3 | C4 | 116.0° | 109.9° |
| N1 | C3 | C5 | 102.9° | 107.3° |
| N1 | C3 | H3 | 109.1° | 109.9° |
| C3 | N1 | C1 | 125.2° | 125.7° |
| N1 | C7 | C6 | 102.1° | 104.7° |
| N1 | C7 | H8 | 111.2° | 110.3° |
| N1 | C7 | H9 | 111.3° | 110.4° |
| C7 | N1 | C1 | 124.1° | 125.6° |
| C4 | C3 | C5 | 112.0° | 109.8° |
| C4 | C3 | H3 | 108.2° | 109.9° |
| C3 | C4 | O2 | 120.5° | 120.0° |
| C3 | C4 | N2 | 116.7° | 120.0° |
| C5 | C3 | H3 | 108.4° | 110.0° |
| C3 | C5 | C6 | 102.7° | 103.0° |
| C3 | C5 | H4 | 111.1° | 110.8° |
| C3 | C5 | H5 | 111.1° | 110.7° |
| O2 | C4 | N2 | 122.8° | 120.0° |
| C6 | C5 | H4 | 111.1° | 110.7° |
| C6 | C5 | H5 | 111.1° | 110.7° |
| C5 | C6 | C7 | 102.1° | 101.5° |
| C5 | C6 | H6 | 111.3° | 111.0° |
| C5 | C6 | H7 | 111.3° | 111.0° |
| H4 | C5 | H5 | 109.5° | 110.8° |
| C7 | C6 | H6 | 111.3° | 111.2° |
| C7 | C6 | H7 | 111.3° | 110.9° |
| C6 | C7 | H8 | 111.3° | 110.5° |
| C6 | C7 | H9 | 111.3° | 110.4° |
| H6 | C6 | H7 | 109.5° | 110.9° |
| H8 | C7 | H9 | 109.5° | 110.4° |
| C8 | N2 | H10 | 118.8° | 120.1° |
| N2 | C8 | C9 | 107.0° | 109.4° |
| N2 | C8 | C10 | 110.8° | 109.5° |
| N2 | C8 | H11 | 110.4° | 109.5° |
| C8 | N2 | C4 | 122.3° | 120.0° |
| H10 | N2 | C4 | 118.8° | 120.0° |
| C9 | C8 | C10 | 109.5° | 109.4° |
| C9 | C8 | H11 | 109.6° | 109.5° |
| C8 | C9 | O3 | 120.4° | 120.0° |
| C8 | C9 | N3 | 116.8° | 120.0° |
| C10 | C8 | H11 | 109.5° | 109.5° |
| C8 | C10 | C11 | 116.8° | 109.5° |
| C8 | C10 | H12 | 107.6° | 109.4° |
| C8 | C10 | H13 | 107.6° | 109.5° |
| O3 | C9 | N3 | 122.7° | 120.0° |
| C11 | C10 | H12 | 107.6° | 109.5° |
| C11 | C10 | H13 | 107.6° | 109.5° |
| C10 | C11 | C12 | 109.5° | 109.5° |
| C10 | C11 | C13 | 109.6° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| C12 | C11 | C13 | 110.7° | 109.5° |
| C12 | C11 | H14 | 109.0° | 109.4° |
| C11 | C12 | H15 | 109.5° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.4° | 109.4° |
| C13 | C11 | H14 | 109.0° | 109.4° |
| 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 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H20 | 109.4° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.4° |
| C14 | N3 | H21 | 119.8° | 120.0° |
| N3 | C14 | C15 | 112.2° | 109.5° |
| N3 | C14 | C16 | 108.5° | 109.5° |
| N3 | C14 | H22 | 109.6° | 109.5° |
| C14 | N3 | C9 | 120.5° | 120.0° |
| H21 | N3 | C9 | 119.8° | 120.0° |
| C15 | C14 | C16 | 109.1° | 109.4° |
| C15 | C14 | H22 | 108.7° | 109.5° |
| C14 | C15 | O4 | 121.1° | 120.0° |
| C14 | C15 | N6 | 115.7° | 120.0° |
| C16 | C14 | H22 | 108.7° | 109.5° |
| C14 | C16 | C17 | 113.0° | 109.5° |
| C14 | C16 | H23 | 108.6° | 109.5° |
| C14 | C16 | H24 | 108.6° | 109.5° |
| O4 | C15 | N6 | 123.2° | 120.0° |
| C17 | C16 | H23 | 108.6° | 109.5° |
| C17 | C16 | H24 | 108.6° | 109.4° |
| C16 | C17 | N4 | 122.6° | 126.0° |
| C16 | C17 | C18 | 131.3° | 126.0° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| N4 | C17 | C18 | 106.1° | 108.0° |
| C17 | N4 | C19 | 109.5° | 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 | 125.2° | 125.3° |
| N4 | C19 | N5 | 108.4° | 108.7° |
| N4 | C19 | H27 | 125.8° | 125.6° |
| N5 | C18 | H26 | 126.4° | 126.5° |
| C18 | N5 | C19 | 108.9° | 107.2° |
| C18 | N5 | H28 | 125.5° | 126.5° |
| N5 | C19 | H27 | 125.9° | 125.7° |
| C19 | N5 | H28 | 125.5° | 126.4° |
| C20 | N6 | H29 | 119.3° | 120.0° |
| N6 | C20 | C21 | 108.8° | 109.5° |
| N6 | C20 | C22 | 110.1° | 109.5° |
| N6 | C20 | H30 | 109.9° | 109.5° |
| C20 | N6 | C15 | 121.4° | 120.0° |
| H29 | N6 | C15 | 119.3° | 120.0° |
| C21 | C20 | C22 | 110.3° | 109.5° |
| C21 | C20 | H30 | 108.9° | 109.4° |
| C20 | C21 | O5 | 120.9° | 120.0° |
| C20 | C21 | N7 | 117.2° | 120.0° |
| C22 | C20 | H30 | 108.9° | 109.5° |
| C20 | C22 | O6 | 111.6° | 109.5° |
| C20 | C22 | H31 | 109.0° | 109.5° |
| C20 | C22 | H32 | 109.0° | 109.5° |
| O5 | C21 | N7 | 121.9° | 120.0° |
| O6 | C22 | H31 | 108.9° | 109.4° |
| O6 | C22 | H32 | 108.9° | 109.5° |
| C22 | O6 | H33 | 109.5° | 114.0° |
| H31 | C22 | H32 | 109.5° | 109.4° |
| C23 | N7 | H34 | 119.7° | 120.0° |
| N7 | C23 | C24 | 111.7° | 109.5° |
| N7 | C23 | C26 | 108.7° | 109.5° |
| N7 | C23 | H35 | 110.2° | 109.5° |
| C23 | N7 | C21 | 120.6° | 120.0° |
| H34 | N7 | C21 | 119.7° | 120.0° |
| C24 | C23 | C26 | 108.5° | 109.5° |
| C24 | C23 | H35 | 108.8° | 109.4° |
| C23 | C24 | C25 | 111.4° | 109.5° |
| C23 | C24 | O7 | 102.6° | 109.5° |
| C23 | C24 | H36 | 109.6° | 109.5° |
| C26 | C23 | H35 | 108.8° | 109.5° |
| C23 | C26 | O11 | 121.0° | 120.0° |
| C23 | C26 | N8 | 116.6° | 120.0° |
| C25 | C24 | O7 | 111.6° | 109.4° |
| C25 | C24 | H36 | 110.2° | 109.5° |
| C24 | C25 | H37 | 109.5° | 109.5° |
| C24 | C25 | H38 | 109.5° | 109.5° |
| C24 | C25 | H39 | 109.5° | 109.5° |
| O7 | C24 | H36 | 111.2° | 109.4° |
| C24 | O7 | P1 | 122.0° | 123.0° |
| H37 | C25 | H38 | 109.4° | 109.4° |
| H37 | C25 | H39 | 109.5° | 109.5° |
| H38 | C25 | H39 | 109.5° | 109.5° |
| O7 | P1 | O8 | 113.4° | 109.4° |
| O7 | P1 | O9 | 104.4° | 109.4° |
| O7 | P1 | O10 | 102.8° | 109.5° |
| O8 | P1 | O9 | 112.8° | 109.5° |
| O8 | P1 | O10 | 114.1° | 109.5° |
| O9 | P1 | O10 | 108.5° | 109.5° |
| P1 | O9 | H40 | 109.5° | 114.0° |
| P1 | O10 | H41 | 109.5° | 114.0° |
| O11 | C26 | N8 | 122.3° | 120.0° |
| C27 | N8 | H42 | 119.7° | 120.0° |
| N8 | C27 | C28 | 111.5° | 109.5° |
| N8 | C27 | C29 | 110.5° | 109.5° |
| N8 | C27 | H43 | 109.1° | 109.5° |
| C27 | N8 | C26 | 120.5° | 120.0° |
| H42 | N8 | C26 | 119.8° | 120.0° |
| C28 | C27 | C29 | 109.0° | 109.5° |
| C28 | C27 | H43 | 108.4° | 109.5° |
| C27 | C28 | O12 | 120.6° | 120.0° |
| C27 | C28 | N9 | 117.2° | 120.0° |
| C29 | C27 | H43 | 108.3° | 109.5° |
| C27 | C29 | C30 | 113.9° | 109.4° |
| C27 | C29 | H44 | 108.3° | 109.4° |
| C27 | C29 | H45 | 108.4° | 109.4° |
| O12 | C28 | N9 | 122.2° | 120.0° |
| C30 | C29 | H44 | 108.4° | 109.5° |
| C30 | C29 | H45 | 108.3° | 109.5° |
| C29 | C30 | S1 | 112.8° | 109.5° |
| C29 | C30 | H46 | 108.6° | 109.5° |
| C29 | C30 | H47 | 108.6° | 109.5° |
| H44 | C29 | H45 | 109.5° | 109.5° |
| S1 | C30 | H46 | 108.6° | 109.5° |
| S1 | C30 | H47 | 108.7° | 109.5° |
| C30 | S1 | C31 | 99.8° | 103.0° |
| H46 | C30 | H47 | 109.5° | 109.4° |
| S1 | C31 | H48 | 109.5° | 109.5° |
| S1 | C31 | H49 | 109.5° | 109.4° |
| S1 | C31 | H50 | 109.5° | 109.4° |
| H48 | C31 | H49 | 109.5° | 109.5° |
| H48 | C31 | H50 | 109.5° | 109.5° |
| H49 | C31 | H50 | 109.4° | 109.5° |
| H51 | N9 | H52 | 120.0° | 120.0° |
| H51 | N9 | C28 | 120.0° | 120.0° |
| H52 | N9 | C28 | 120.0° | 120.0° |
| C33 | C32 | C37 | 109.1° | 120.0° |
| C33 | C32 | C38 | 112.1° | 120.0° |
| C32 | C33 | C34 | 112.4° | 120.0° |
| C32 | C33 | H53 | 123.8° | 120.0° |
| C37 | C32 | C38 | 111.8° | 120.0° |
| C32 | C37 | C36 | 112.4° | 120.0° |
| C32 | C37 | H57 | 123.8° | 120.0° |
| C32 | C38 | C39 | 115.8° | 109.5° |
| C32 | C38 | H58 | 107.9° | 109.5° |
| C32 | C38 | H59 | 107.9° | 109.5° |
| C34 | C33 | H53 | 123.8° | 120.0° |
| C33 | C34 | C35 | 111.0° | 120.0° |
| C33 | C34 | H54 | 124.5° | 120.0° |
| C35 | C34 | H54 | 124.5° | 120.0° |
| C34 | C35 | C36 | 110.3° | 120.0° |
| C34 | C35 | H55 | 124.8° | 120.0° |
| C36 | C35 | H55 | 124.8° | 120.0° |
| C35 | C36 | C37 | 111.0° | 120.0° |
| C35 | C36 | H56 | 124.5° | 120.0° |
| C37 | C36 | H56 | 124.5° | 120.0° |
| C36 | C37 | H57 | 123.8° | 120.0° |
| C39 | C38 | H58 | 107.9° | 109.5° |
| C39 | C38 | H59 | 107.9° | 109.5° |
| C38 | C39 | C40 | 114.4° | 109.5° |
| C38 | C39 | H60 | 108.2° | 109.4° |
| C38 | C39 | H61 | 108.2° | 109.5° |
| H58 | C38 | H59 | 109.4° | 109.4° |
| C40 | C39 | H60 | 108.2° | 109.5° |
| C40 | C39 | H61 | 108.2° | 109.5° |
| C39 | C40 | C41 | 112.6° | 109.4° |
| C39 | C40 | H62 | 108.7° | 109.4° |
| C39 | C40 | H63 | 108.7° | 109.5° |
| H60 | C39 | H61 | 109.5° | 109.5° |
| C41 | C40 | H62 | 108.7° | 109.5° |
| C41 | C40 | H63 | 108.7° | 109.5° |
| C40 | C41 | C42 | 112.8° | 109.5° |
| C40 | C41 | H64 | 108.6° | 109.5° |
| C40 | C41 | H65 | 108.6° | 109.5° |
| H62 | C40 | H63 | 109.4° | 109.5° |
| C42 | C41 | H64 | 108.6° | 109.5° |
| C42 | C41 | H65 | 108.6° | 109.5° |
| C41 | C42 | O13 | 120.9° | 120.0° |
| C41 | C42 | N10 | 116.4° | 120.0° |
| H64 | C41 | H65 | 109.5° | 109.4° |
| O13 | C42 | N10 | 122.6° | 120.0° |
| N10 | C43 | C44 | 112.6° | 109.5° |
| N10 | C43 | H66 | 108.7° | 109.4° |
| N10 | C43 | H67 | 108.7° | 109.4° |
| C43 | N10 | H68 | 118.4° | 120.0° |
| C43 | N10 | C42 | 123.2° | 120.0° |
| C44 | C43 | H66 | 108.7° | 109.5° |
| C44 | C43 | H67 | 108.7° | 109.5° |
| C43 | C44 | C45 | 117.3° | 109.5° |
| C43 | C44 | H69 | 107.5° | 109.5° |
| C43 | C44 | H70 | 107.5° | 109.5° |
| H66 | C43 | H67 | 109.4° | 109.5° |
| H68 | N10 | C42 | 118.4° | 119.9° |
| C45 | C44 | H69 | 107.5° | 109.5° |
| C45 | C44 | H70 | 107.5° | 109.5° |
| C44 | C45 | C46 | 113.1° | 109.5° |
| C44 | C45 | H71 | 108.6° | 109.5° |
| C44 | C45 | H72 | 108.5° | 109.4° |
| H69 | C44 | H70 | 109.5° | 109.4° |
| C46 | C45 | H71 | 108.6° | 109.5° |
| C46 | C45 | H72 | 108.6° | 109.5° |
| C45 | C46 | H73 | 107.5° | 109.5° |
| C45 | C46 | H74 | 107.6° | 109.5° |
| C45 | C46 | C2 | 117.1° | 109.4° |
| H71 | C45 | H72 | 109.5° | 109.5° |
| H73 | C46 | H74 | 109.5° | 109.4° |
| H73 | C46 | C2 | 107.6° | 109.5° |
| H74 | C46 | C2 | 107.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.6° | 179.8° |
| O1 | C1 | C2 | H1 | 88.3° | 120.0° |
| O1 | C1 | C2 | H2 | 154.0° | 120.0° |
| O1 | C1 | N1 | C3 | 0.5° | 4.6° |
| O1 | C1 | N1 | C7 | 177.7° | 175.1° |
| O1 | C1 | C2 | C46 | 32.8° | 0.0° |
| C1 | C2 | H1 | H2 | 116.4° | 120.0° |
| C1 | C2 | H1 | C46 | 127.3° | 120.0° |
| C1 | C2 | H2 | C46 | 127.3° | 120.0° |
| C2 | C1 | N1 | C3 | 180.0° | 175.1° |
| C2 | C1 | N1 | C7 | 2.7° | 5.1° |
| C1 | C2 | C46 | C45 | 178.4° | 180.0° |
| C1 | C2 | C46 | H73 | 57.3° | 60.0° |
| C1 | C2 | C46 | H74 | 60.5° | 60.0° |
| H1 | C2 | H2 | C46 | 116.3° | 120.0° |
| H1 | C2 | C46 | C45 | 57.2° | 60.0° |
| H1 | C2 | C46 | H73 | 63.9° | 180.0° |
| H1 | C2 | C46 | H74 | 178.3° | 60.0° |
| H1 | C2 | C1 | N1 | 91.3° | 59.8° |
| H2 | C2 | C46 | C45 | 60.5° | 60.0° |
| H2 | C2 | C46 | H73 | 178.4° | 60.0° |
| H2 | C2 | C46 | H74 | 60.6° | 180.0° |
| H2 | C2 | C1 | N1 | 26.5° | 60.2° |
| C3 | N1 | C7 | C1 | 177.6° | 179.8° |
| N1 | C3 | C4 | C5 | 117.7° | 117.8° |
| N1 | C3 | C4 | H3 | 122.9° | 121.1° |
| N1 | C3 | C5 | H3 | 115.5° | 119.5° |
| N1 | C3 | C4 | O2 | 143.0° | 9.2° |
| N1 | C3 | C5 | C6 | 31.9° | 22.2° |
| N1 | C3 | C5 | H4 | 150.8° | 140.6° |
| N1 | C3 | C5 | H5 | 87.0° | 96.2° |
| C3 | N1 | C7 | C6 | 19.1° | 24.4° |
| C3 | N1 | C7 | H8 | 99.7° | 94.5° |
| C3 | N1 | C7 | H9 | 137.9° | 143.2° |
| N1 | C3 | C4 | N2 | 38.8° | 170.8° |
| C7 | N1 | C3 | C4 | 114.8° | 120.7° |
| C7 | N1 | C3 | C5 | 7.8° | 1.3° |
| C7 | N1 | C3 | H3 | 122.7° | 118.3° |
| N1 | C7 | C6 | C5 | 38.6° | 37.2° |
| N1 | C7 | C6 | H8 | 118.8° | 118.8° |
| N1 | C7 | C6 | H9 | 118.8° | 118.8° |
| N1 | C7 | C6 | H6 | 80.2° | 80.8° |
| N1 | C7 | C6 | H7 | 157.4° | 155.2° |
| N1 | C7 | H8 | H9 | 123.4° | 122.3° |
| C4 | C3 | C5 | H3 | 119.3° | 121.1° |
| C3 | C4 | O2 | N2 | 178.1° | 180.0° |
| C4 | C3 | C5 | C6 | 93.3° | 97.3° |
| C4 | C3 | C5 | H4 | 25.6° | 21.1° |
| C4 | C3 | C5 | H5 | 147.8° | 144.4° |
| C3 | C4 | N2 | C8 | 179.3° | 175.0° |
| C3 | C4 | N2 | H10 | 0.7° | 5.0° |
| C4 | C3 | N1 | C1 | 67.6° | 59.6° |
| C5 | C3 | C4 | O2 | 99.4° | 108.6° |
| C3 | C5 | C6 | H4 | 118.9° | 118.4° |
| C3 | C5 | C6 | H5 | 118.9° | 118.3° |
| C3 | C5 | H4 | H5 | 123.1° | 123.2° |
| C3 | C5 | C6 | C7 | 44.1° | 35.6° |
| C3 | C5 | C6 | H6 | 74.7° | 82.6° |
| C3 | C5 | C6 | H7 | 162.9° | 153.6° |
| C5 | C3 | N1 | C1 | 169.8° | 178.9° |
| C5 | C3 | C4 | N2 | 78.8° | 71.4° |
| H3 | C3 | C4 | O2 | 20.0° | 130.2° |
| H3 | C3 | C5 | C6 | 147.4° | 141.7° |
| H3 | C3 | C5 | H4 | 93.7° | 99.9° |
| H3 | C3 | C5 | H5 | 28.5° | 23.3° |
| H3 | C3 | N1 | C1 | 54.8° | 61.5° |
| H3 | C3 | C4 | N2 | 161.8° | 49.7° |
| O2 | C4 | N2 | C8 | 2.6° | 4.9° |
| O2 | C4 | N2 | H10 | 177.4° | 175.0° |
| C6 | C5 | H4 | H5 | 123.1° | 123.2° |
| C5 | C6 | C7 | H6 | 118.8° | 118.1° |
| C5 | C6 | C7 | H7 | 118.8° | 118.0° |
| C5 | C6 | H6 | H7 | 123.4° | 123.8° |
| C5 | C6 | C7 | H8 | 80.2° | 81.5° |
| C5 | C6 | C7 | H9 | 157.4° | 156.0° |
| H4 | C5 | C6 | C7 | 163.0° | 154.1° |
| H4 | C5 | C6 | H6 | 44.2° | 35.8° |
| H4 | C5 | C6 | H7 | 78.2° | 88.0° |
| H5 | C5 | C6 | C7 | 74.9° | 82.7° |
| H5 | C5 | C6 | H6 | 166.4° | 159.1° |
| H5 | C5 | C6 | H7 | 44.0° | 35.3° |
| C7 | C6 | H6 | H7 | 123.4° | 124.0° |
| C6 | C7 | H8 | H9 | 123.4° | 122.4° |
| C6 | C7 | N1 | C1 | 163.3° | 155.8° |
| H6 | C6 | C7 | H8 | 161.0° | 160.4° |
| H6 | C6 | C7 | H9 | 38.6° | 38.0° |
| H7 | C6 | C7 | H8 | 38.6° | 36.4° |
| H7 | C6 | C7 | H9 | 83.8° | 86.0° |
| H8 | C7 | N1 | C1 | 77.9° | 85.3° |
| H9 | C7 | N1 | C1 | 44.5° | 37.0° |
| C8 | N2 | H10 | C4 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 120.1° | 119.9° |
| N2 | C8 | C9 | H11 | 119.7° | 120.0° |
| N2 | C8 | C10 | H11 | 122.0° | 120.1° |
| N2 | C8 | C9 | O3 | 40.5° | 23.5° |
| N2 | C8 | C10 | C11 | 63.1° | 179.1° |
| N2 | C8 | C10 | H12 | 57.9° | 59.1° |
| N2 | C8 | C10 | H13 | 175.8° | 60.9° |
| N2 | C8 | C9 | N3 | 140.0° | 156.5° |
| H10 | N2 | C8 | C9 | 65.4° | 22.7° |
| H10 | N2 | C8 | C10 | 53.9° | 97.2° |
| H10 | N2 | C8 | H11 | 175.4° | 142.7° |
| C9 | C8 | C10 | H11 | 120.2° | 120.0° |
| C8 | C9 | O3 | N3 | 179.4° | 180.0° |
| C9 | C8 | C10 | C11 | 179.1° | 61.0° |
| C9 | C8 | C10 | H12 | 59.8° | 179.1° |
| C9 | C8 | C10 | H13 | 58.1° | 59.1° |
| C8 | C9 | N3 | C14 | 178.2° | 174.7° |
| C8 | C9 | N3 | H21 | 1.9° | 5.3° |
| C9 | C8 | N2 | C4 | 114.5° | 157.3° |
| C10 | C8 | C9 | O3 | 79.6° | 96.4° |
| C8 | C10 | C11 | H12 | 121.1° | 119.9° |
| C8 | C10 | C11 | H13 | 121.1° | 120.0° |
| C8 | C10 | H12 | H13 | 116.7° | 120.0° |
| C8 | C10 | C11 | C12 | 174.1° | 68.0° |
| C8 | C10 | C11 | C13 | 64.3° | 172.0° |
| C8 | C10 | C11 | H14 | 54.9° | 52.0° |
| C10 | C8 | N2 | C4 | 126.2° | 82.8° |
| C10 | C8 | C9 | N3 | 99.9° | 83.6° |
| H11 | C8 | C9 | O3 | 160.2° | 143.6° |
| H11 | C8 | C10 | C11 | 58.9° | 59.0° |
| H11 | C8 | C10 | H12 | 180.0° | 60.9° |
| H11 | C8 | C10 | H13 | 62.1° | 179.1° |
| H11 | C8 | N2 | C4 | 4.6° | 37.3° |
| H11 | C8 | C9 | N3 | 20.3° | 36.4° |
| O3 | C9 | N3 | C14 | 2.4° | 5.2° |
| O3 | C9 | N3 | H21 | 177.6° | 174.7° |
| C11 | C10 | H12 | H13 | 116.7° | 120.1° |
| C10 | C11 | C12 | C13 | 120.9° | 120.0° |
| C10 | C11 | C12 | H14 | 119.1° | 120.1° |
| C10 | C11 | C13 | H14 | 119.2° | 120.0° |
| C10 | C11 | C12 | H15 | 180.0° | 63.5° |
| C10 | C11 | C12 | H16 | 60.0° | 176.5° |
| C10 | C11 | C12 | H17 | 60.0° | 56.4° |
| C10 | C11 | C13 | H18 | 180.0° | 59.9° |
| C10 | C11 | C13 | H19 | 60.0° | 180.0° |
| C10 | C11 | C13 | H20 | 60.0° | 60.0° |
| H12 | C10 | C11 | C12 | 53.0° | 51.9° |
| H12 | C10 | C11 | C13 | 174.6° | 68.1° |
| H12 | C10 | C11 | H14 | 66.2° | 172.0° |
| H13 | C10 | C11 | C12 | 64.9° | 172.0° |
| H13 | C10 | C11 | C13 | 56.7° | 52.0° |
| H13 | C10 | C11 | H14 | 176.0° | 68.0° |
| C12 | C11 | C13 | H14 | 119.9° | 119.9° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H17 | 120.0° | 119.9° |
| C11 | C12 | H16 | H17 | 120.0° | 120.0° |
| C12 | C11 | C13 | H18 | 59.1° | 180.0° |
| C12 | C11 | C13 | H19 | 60.9° | 59.9° |
| C12 | C11 | C13 | H20 | 179.1° | 60.0° |
| C13 | C11 | C12 | H15 | 59.1° | 56.5° |
| C13 | C11 | C12 | H16 | 179.1° | 63.5° |
| C13 | C11 | C12 | H17 | 60.9° | 176.5° |
| 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 | 60.9° | 176.5° |
| H14 | C11 | C12 | H16 | 59.1° | 56.4° |
| H14 | C11 | C12 | H17 | 179.1° | 63.6° |
| H14 | C11 | C13 | H18 | 60.8° | 60.1° |
| H14 | C11 | C13 | H19 | 179.2° | 60.0° |
| H14 | C11 | C13 | H20 | 59.2° | 180.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
| H18 | C13 | H19 | H20 | 120.0° | 119.9° |
| C14 | N3 | H21 | C9 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 120.3° | 119.9° |
| N3 | C14 | C15 | H22 | 121.4° | 120.1° |
| N3 | C14 | C16 | H22 | 119.1° | 120.1° |
| N3 | C14 | C15 | O4 | 10.9° | 0.1° |
| N3 | C14 | C16 | C17 | 51.6° | 65.1° |
| N3 | C14 | C16 | H23 | 172.1° | 54.9° |
| N3 | C14 | C16 | H24 | 69.0° | 175.0° |
| N3 | C14 | C15 | N6 | 169.7° | 180.0° |
| H21 | N3 | C14 | C15 | 21.0° | 24.9° |
| H21 | N3 | C14 | C16 | 99.6° | 95.0° |
| H21 | N3 | C14 | H22 | 141.8° | 145.0° |
| C15 | C14 | C16 | H22 | 118.3° | 120.0° |
| C14 | C15 | O4 | N6 | 179.4° | 179.9° |
| C15 | C14 | C16 | C17 | 71.0° | 175.0° |
| C15 | C14 | C16 | H23 | 49.6° | 65.0° |
| C15 | C14 | C16 | H24 | 168.5° | 55.0° |
| C14 | C15 | N6 | C20 | 178.9° | 179.9° |
| C14 | C15 | N6 | H29 | 1.1° | 0.0° |
| C15 | C14 | N3 | C9 | 159.0° | 155.0° |
| C16 | C14 | C15 | O4 | 109.4° | 120.0° |
| C14 | C16 | C17 | H23 | 120.5° | 120.0° |
| C14 | C16 | C17 | H24 | 120.5° | 120.0° |
| C14 | C16 | H23 | H24 | 118.4° | 120.0° |
| C14 | C16 | C17 | N4 | 62.6° | 95.0° |
| C14 | C16 | C17 | C18 | 112.6° | 85.3° |
| C16 | C14 | N3 | C9 | 80.4° | 85.1° |
| C16 | C14 | C15 | N6 | 70.0° | 60.0° |
| H22 | C14 | C15 | O4 | 132.3° | 120.0° |
| H22 | C14 | C16 | C17 | 170.7° | 55.0° |
| H22 | C14 | C16 | H23 | 68.8° | 175.0° |
| H22 | C14 | C16 | H24 | 50.2° | 64.9° |
| H22 | C14 | N3 | C9 | 38.2° | 35.0° |
| H22 | C14 | C15 | N6 | 48.3° | 59.9° |
| O4 | C15 | N6 | C20 | 0.5° | 0.0° |
| O4 | C15 | N6 | H29 | 179.5° | 180.0° |
| C17 | C16 | H23 | H24 | 118.4° | 120.0° |
| C16 | C17 | N4 | C18 | 176.3° | 179.8° |
| C16 | C17 | N4 | C19 | 176.0° | 180.0° |
| C16 | C17 | N4 | H25 | 4.0° | 0.0° |
| C16 | C17 | C18 | N5 | 175.6° | 180.0° |
| C16 | C17 | C18 | H26 | 4.5° | 0.0° |
| H23 | C16 | C17 | N4 | 57.9° | 25.0° |
| H23 | C16 | C17 | C18 | 126.8° | 154.7° |
| H24 | C16 | C17 | N4 | 176.9° | 145.1° |
| H24 | C16 | C17 | C18 | 7.9° | 34.7° |
| C17 | N4 | C19 | H25 | 180.0° | 180.0° |
| N4 | C17 | C18 | N5 | 0.3° | 0.2° |
| N4 | C17 | C18 | H26 | 179.7° | 179.8° |
| C17 | N4 | C19 | N5 | 0.1° | 0.1° |
| C17 | N4 | C19 | H27 | 179.9° | 180.0° |
| C18 | C17 | N4 | C19 | 0.2° | 0.2° |
| C18 | C17 | N4 | H25 | 179.7° | 179.7° |
| C17 | C18 | N5 | H26 | 180.0° | 180.0° |
| C17 | C18 | N5 | C19 | 0.2° | 0.2° |
| C17 | C18 | N5 | H28 | 179.8° | 180.0° |
| N4 | C19 | N5 | C18 | 0.0° | 0.0° |
| N4 | C19 | N5 | H27 | 180.0° | 179.8° |
| N4 | C19 | N5 | H28 | 179.9° | 179.9° |
| H25 | N4 | C19 | N5 | 179.9° | 179.8° |
| H25 | N4 | C19 | H27 | 0.2° | 0.0° |
| C18 | N5 | C19 | H28 | 180.0° | 179.9° |
| C18 | N5 | C19 | H27 | 180.0° | 179.8° |
| H26 | C18 | N5 | C19 | 179.8° | 179.8° |
| H26 | C18 | N5 | H28 | 0.2° | 0.0° |
| H27 | C19 | N5 | H28 | 0.0° | 0.0° |
| C20 | N6 | H29 | C15 | 180.0° | 180.0° |
| N6 | C20 | C21 | C22 | 120.8° | 120.0° |
| N6 | C20 | C21 | H30 | 119.8° | 120.0° |
| N6 | C20 | C22 | H30 | 120.5° | 120.0° |
| N6 | C20 | C21 | O5 | 5.8° | 0.0° |
| N6 | C20 | C22 | O6 | 56.2° | 65.0° |
| N6 | C20 | C22 | H31 | 176.6° | 175.0° |
| N6 | C20 | C22 | H32 | 64.1° | 55.0° |
| N6 | C20 | C21 | N7 | 174.2° | 180.0° |
| H29 | N6 | C20 | C21 | 105.9° | 25.0° |
| H29 | N6 | C20 | C22 | 15.1° | 95.0° |
| H29 | N6 | C20 | H30 | 135.0° | 145.0° |
| C21 | C20 | C22 | H30 | 119.4° | 119.9° |
| C20 | C21 | O5 | N7 | 179.9° | 179.9° |
| C21 | C20 | C22 | O6 | 63.8° | 55.0° |
| C21 | C20 | C22 | H31 | 56.5° | 65.0° |
| C21 | C20 | C22 | H32 | 175.9° | 175.0° |
| C20 | C21 | N7 | C23 | 166.9° | 180.0° |
| C20 | C21 | N7 | H34 | 13.1° | 0.0° |
| C21 | C20 | N6 | C15 | 74.1° | 155.0° |
| C22 | C20 | C21 | O5 | 126.6° | 120.1° |
| C20 | C22 | O6 | H31 | 120.3° | 120.0° |
| C20 | C22 | O6 | H32 | 120.3° | 120.0° |
| C20 | C22 | H31 | H32 | 119.1° | 120.0° |
| C20 | C22 | O6 | H33 | 180.0° | 180.0° |
| C22 | C20 | N6 | C15 | 164.9° | 85.0° |
| C22 | C20 | C21 | N7 | 53.4° | 60.0° |
| H30 | C20 | C21 | O5 | 114.0° | 120.0° |
| H30 | C20 | C22 | O6 | 176.7° | 175.0° |
| H30 | C20 | C22 | H31 | 62.9° | 55.0° |
| H30 | C20 | C22 | H32 | 56.4° | 65.0° |
| H30 | C20 | N6 | C15 | 45.0° | 35.0° |
| H30 | C20 | C21 | N7 | 66.0° | 60.0° |
| O5 | C21 | N7 | C23 | 13.2° | 0.1° |
| O5 | C21 | N7 | H34 | 166.8° | 179.9° |
| O6 | C22 | H31 | H32 | 119.0° | 120.0° |
| H31 | C22 | O6 | H33 | 59.6° | 59.9° |
| H32 | C22 | O6 | H33 | 59.7° | 60.0° |
| C23 | N7 | H34 | C21 | 180.0° | 180.0° |
| N7 | C23 | C24 | C26 | 119.9° | 120.0° |
| N7 | C23 | C24 | H35 | 121.9° | 120.0° |
| N7 | C23 | C26 | H35 | 120.0° | 120.0° |
| N7 | C23 | C24 | C25 | 179.7° | 57.7° |
| N7 | C23 | C24 | O7 | 60.2° | 177.7° |
| N7 | C23 | C24 | H36 | 58.0° | 62.4° |
| N7 | C23 | C26 | O11 | 46.0° | 12.9° |
| N7 | C23 | C26 | N8 | 133.9° | 167.0° |
| H34 | N7 | C23 | C24 | 8.2° | 95.0° |
| H34 | N7 | C23 | C26 | 111.5° | 25.0° |
| H34 | N7 | C23 | H35 | 129.3° | 145.0° |
| C24 | C23 | C26 | H35 | 118.3° | 120.0° |
| C23 | C24 | C25 | O7 | 114.1° | 120.0° |
| C23 | C24 | C25 | H36 | 121.9° | 120.0° |
| C23 | C24 | O7 | H36 | 117.1° | 120.0° |
| C23 | C24 | C25 | H37 | 180.0° | 55.4° |
| C23 | C24 | C25 | H38 | 60.0° | 175.4° |
| C23 | C24 | C25 | H39 | 60.0° | 64.6° |
| C23 | C24 | O7 | P1 | 114.2° | 120.0° |
| C24 | C23 | C26 | O11 | 75.7° | 107.1° |
| C24 | C23 | N7 | C21 | 171.8° | 85.0° |
| C24 | C23 | C26 | N8 | 104.5° | 73.0° |
| C26 | C23 | C24 | C25 | 60.4° | 62.3° |
| C26 | C23 | C24 | O7 | 179.9° | 57.6° |
| C26 | C23 | C24 | H36 | 61.9° | 177.6° |
| C23 | C26 | O11 | N8 | 179.9° | 179.9° |
| C23 | C26 | N8 | C27 | 177.1° | 175.2° |
| C23 | C26 | N8 | H42 | 2.9° | 4.9° |
| C26 | C23 | N7 | C21 | 68.5° | 155.0° |
| H35 | C23 | C24 | C25 | 57.9° | 177.7° |
| H35 | C23 | C24 | O7 | 61.6° | 62.4° |
| H35 | C23 | C24 | H36 | 179.9° | 57.6° |
| H35 | C23 | C26 | O11 | 166.0° | 133.0° |
| H35 | C23 | N7 | C21 | 50.7° | 35.0° |
| H35 | C23 | C26 | N8 | 13.8° | 47.0° |
| C25 | C24 | O7 | H36 | 123.5° | 120.0° |
| C24 | C25 | H37 | H38 | 120.0° | 120.0° |
| C24 | C25 | H37 | H39 | 120.0° | 120.0° |
| C24 | C25 | H38 | H39 | 120.0° | 120.0° |
| C25 | C24 | O7 | P1 | 126.4° | 120.0° |
| O7 | C24 | C25 | H37 | 66.0° | 64.6° |
| O7 | C24 | C25 | H38 | 174.1° | 55.4° |
| O7 | C24 | C25 | H39 | 54.1° | 175.4° |
| C24 | O7 | P1 | O8 | 52.5° | 55.1° |
| C24 | O7 | P1 | O9 | 70.6° | 175.0° |
| C24 | O7 | P1 | O10 | 176.2° | 65.0° |
| H36 | C24 | C25 | H37 | 58.1° | 175.4° |
| H36 | C24 | C25 | H38 | 61.9° | 64.6° |
| H36 | C24 | C25 | H39 | 178.1° | 55.4° |
| H36 | C24 | O7 | P1 | 3.0° | 0.0° |
| H37 | C25 | H38 | H39 | 120.0° | 120.0° |
| O7 | P1 | O8 | O9 | 118.4° | 120.0° |
| O7 | P1 | O8 | O10 | 117.2° | 120.0° |
| O7 | P1 | O9 | O10 | 109.1° | 120.0° |
| O7 | P1 | O9 | H40 | 123.5° | 179.9° |
| O7 | P1 | O10 | H41 | 123.2° | 60.0° |
| O8 | P1 | O9 | O10 | 127.4° | 120.1° |
| O8 | P1 | O9 | H40 | 0.0° | 60.0° |
| O8 | P1 | O10 | H41 | 0.0° | 180.0° |
| O9 | P1 | O10 | H41 | 126.6° | 60.0° |
| O10 | P1 | O9 | H40 | 127.3° | 60.1° |
| O11 | C26 | N8 | C27 | 2.8° | 4.7° |
| O11 | C26 | N8 | H42 | 177.3° | 175.2° |
| C27 | N8 | H42 | C26 | 180.0° | 179.9° |
| N8 | C27 | C28 | C29 | 122.2° | 120.0° |
| N8 | C27 | C28 | H43 | 120.1° | 120.0° |
| N8 | C27 | C29 | H43 | 119.4° | 120.0° |
| N8 | C27 | C28 | O12 | 26.3° | 0.0° |
| N8 | C27 | C29 | C30 | 60.2° | 65.0° |
| N8 | C27 | C29 | H44 | 60.5° | 55.0° |
| N8 | C27 | C29 | H45 | 179.2° | 175.0° |
| N8 | C27 | C28 | N9 | 154.2° | 180.0° |
| H42 | N8 | C27 | C28 | 98.7° | 95.0° |
| H42 | N8 | C27 | C29 | 22.6° | 25.0° |
| H42 | N8 | C27 | H43 | 141.5° | 145.0° |
| C28 | C27 | C29 | H43 | 117.7° | 120.0° |
| C27 | C28 | O12 | N9 | 179.5° | 180.0° |
| C28 | C27 | C29 | C30 | 177.0° | 175.0° |
| C28 | C27 | C29 | H44 | 62.4° | 65.0° |
| C28 | C27 | C29 | H45 | 56.3° | 55.0° |
| C27 | C28 | N9 | H51 | 179.5° | 0.0° |
| C27 | C28 | N9 | H52 | 0.5° | 180.0° |
| C28 | C27 | N8 | C26 | 81.3° | 84.9° |
| C29 | C27 | C28 | O12 | 95.9° | 120.0° |
| C27 | C29 | C30 | H44 | 120.7° | 120.0° |
| C27 | C29 | C30 | H45 | 120.6° | 120.0° |
| C27 | C29 | H44 | H45 | 118.0° | 120.0° |
| C27 | C29 | C30 | S1 | 169.5° | 180.0° |
| C27 | C29 | C30 | H46 | 49.1° | 60.0° |
| C27 | C29 | C30 | H47 | 69.9° | 60.0° |
| C29 | C27 | N8 | C26 | 157.4° | 155.0° |
| C29 | C27 | C28 | N9 | 83.6° | 60.0° |
| H43 | C27 | C28 | O12 | 146.4° | 120.0° |
| H43 | C27 | C29 | C30 | 59.3° | 55.0° |
| H43 | C27 | C29 | H44 | 179.9° | 175.0° |
| H43 | C27 | C29 | H45 | 61.4° | 65.0° |
| H43 | C27 | N8 | C26 | 38.4° | 35.1° |
| H43 | C27 | C28 | N9 | 34.0° | 60.0° |
| O12 | C28 | N9 | H51 | 0.0° | 180.0° |
| O12 | C28 | N9 | H52 | 180.0° | 0.0° |
| C30 | C29 | H44 | H45 | 118.0° | 120.1° |
| C29 | C30 | S1 | H46 | 120.5° | 120.0° |
| C29 | C30 | S1 | H47 | 120.5° | 120.0° |
| C29 | C30 | H46 | H47 | 118.5° | 120.0° |
| C29 | C30 | S1 | C31 | 96.6° | 180.0° |
| H44 | C29 | C30 | S1 | 69.8° | 60.0° |
| H44 | C29 | C30 | H46 | 169.7° | 179.9° |
| H44 | C29 | C30 | H47 | 50.7° | 60.0° |
| H45 | C29 | C30 | S1 | 48.9° | 60.0° |
| H45 | C29 | C30 | H46 | 71.6° | 60.0° |
| H45 | C29 | C30 | H47 | 169.4° | 180.0° |
| S1 | C30 | H46 | H47 | 118.5° | 120.0° |
| C30 | S1 | C31 | H48 | 180.0° | 60.0° |
| C30 | S1 | C31 | H49 | 60.0° | 180.0° |
| C30 | S1 | C31 | H50 | 60.0° | 60.0° |
| H46 | C30 | S1 | C31 | 23.8° | 60.0° |
| H47 | C30 | S1 | C31 | 142.9° | 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° | 120.0° |
| H51 | N9 | H52 | C28 | 180.0° | 180.0° |
| C33 | C32 | C37 | C38 | 124.5° | 179.7° |
| C32 | C33 | C34 | H53 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 56.8° | 0.0° |
| C32 | C33 | C34 | H54 | 123.3° | 179.9° |
| C33 | C32 | C37 | C36 | 54.6° | 0.0° |
| C33 | C32 | C37 | H57 | 125.4° | 180.0° |
| C33 | C32 | C38 | C39 | 18.2° | 90.0° |
| C33 | C32 | C38 | H58 | 139.2° | 150.0° |
| C33 | C32 | C38 | H59 | 102.7° | 30.0° |
| C37 | C32 | C33 | C34 | 54.7° | 0.0° |
| C37 | C32 | C33 | H53 | 125.3° | 180.0° |
| C32 | C37 | C36 | C35 | 56.5° | 0.1° |
| C32 | C37 | C36 | H57 | 180.0° | 180.0° |
| C32 | C37 | C36 | H56 | 123.5° | 179.9° |
| C37 | C32 | C38 | C39 | 141.1° | 90.3° |
| C37 | C32 | C38 | H58 | 97.9° | 29.7° |
| C37 | C32 | C38 | H59 | 20.2° | 149.7° |
| C38 | C32 | C33 | C34 | 179.1° | 179.7° |
| C38 | C32 | C33 | H53 | 0.9° | 0.3° |
| C38 | C32 | C37 | C36 | 179.1° | 179.7° |
| C38 | C32 | C37 | H57 | 0.9° | 0.3° |
| C32 | C38 | C39 | H58 | 120.9° | 120.0° |
| C32 | C38 | C39 | H59 | 120.9° | 120.0° |
| C32 | C38 | H58 | H59 | 117.1° | 120.0° |
| C32 | C38 | C39 | C40 | 56.5° | 180.0° |
| C32 | C38 | C39 | H60 | 177.3° | 60.0° |
| C32 | C38 | C39 | H61 | 64.2° | 60.0° |
| C33 | C34 | C35 | H54 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 56.5° | 0.0° |
| C33 | C34 | C35 | H55 | 123.5° | 179.9° |
| H53 | C33 | C34 | C35 | 123.2° | 180.0° |
| H53 | C33 | C34 | H54 | 56.8° | 0.0° |
| C34 | C35 | C36 | H55 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 56.4° | 0.1° |
| C34 | C35 | C36 | H56 | 123.6° | 179.9° |
| H54 | C34 | C35 | C36 | 123.6° | 180.0° |
| H54 | C34 | C35 | H55 | 56.4° | 0.0° |
| C35 | C36 | C37 | H56 | 180.0° | 179.8° |
| C35 | C36 | C37 | H57 | 123.5° | 179.9° |
| H55 | C35 | C36 | C37 | 123.6° | 179.9° |
| H55 | C35 | C36 | H56 | 56.4° | 0.0° |
| H56 | C36 | C37 | H57 | 56.5° | 0.1° |
| C39 | C38 | H58 | H59 | 117.1° | 120.0° |
| C38 | C39 | C40 | H60 | 120.7° | 119.9° |
| C38 | C39 | C40 | H61 | 120.7° | 120.0° |
| C38 | C39 | H60 | H61 | 117.7° | 120.0° |
| C38 | C39 | C40 | C41 | 172.6° | 180.0° |
| C38 | C39 | C40 | H62 | 66.9° | 60.1° |
| C38 | C39 | C40 | H63 | 52.1° | 60.0° |
| H58 | C38 | C39 | C40 | 64.4° | 60.0° |
| H58 | C38 | C39 | H60 | 56.3° | 180.0° |
| H58 | C38 | C39 | H61 | 174.9° | 60.0° |
| H59 | C38 | C39 | C40 | 177.5° | 60.0° |
| H59 | C38 | C39 | H60 | 61.8° | 60.0° |
| H59 | C38 | C39 | H61 | 56.7° | 180.0° |
| C40 | C39 | H60 | H61 | 117.8° | 120.1° |
| C39 | C40 | C41 | H62 | 120.5° | 119.9° |
| C39 | C40 | C41 | H63 | 120.5° | 120.0° |
| C39 | C40 | H62 | H63 | 118.6° | 120.0° |
| C39 | C40 | C41 | C42 | 66.0° | 180.0° |
| C39 | C40 | C41 | H64 | 54.5° | 60.0° |
| C39 | C40 | C41 | H65 | 173.5° | 60.0° |
| H60 | C39 | C40 | C41 | 51.9° | 60.0° |
| H60 | C39 | C40 | H62 | 172.4° | 180.0° |
| H60 | C39 | C40 | H63 | 68.6° | 59.9° |
| H61 | C39 | C40 | C41 | 66.6° | 60.0° |
| H61 | C39 | C40 | H62 | 53.8° | 60.0° |
| H61 | C39 | C40 | H63 | 172.9° | 180.0° |
| C41 | C40 | H62 | H63 | 118.6° | 120.0° |
| C40 | C41 | C42 | H64 | 120.5° | 120.0° |
| C40 | C41 | C42 | H65 | 120.5° | 120.0° |
| C40 | C41 | H64 | H65 | 118.5° | 120.0° |
| C40 | C41 | C42 | O13 | 53.2° | 0.0° |
| C40 | C41 | C42 | N10 | 127.1° | 180.0° |
| H62 | C40 | C41 | C42 | 173.5° | 60.0° |
| H62 | C40 | C41 | H64 | 66.0° | 179.9° |
| H62 | C40 | C41 | H65 | 53.0° | 60.0° |
| H63 | C40 | C41 | C42 | 54.5° | 60.1° |
| H63 | C40 | C41 | H64 | 175.0° | 60.0° |
| H63 | C40 | C41 | H65 | 66.0° | 179.9° |
| C42 | C41 | H64 | H65 | 118.5° | 120.0° |
| C41 | C42 | O13 | N10 | 179.7° | 180.0° |
| C41 | C42 | N10 | C43 | 165.4° | 180.0° |
| C41 | C42 | N10 | H68 | 14.6° | 0.0° |
| H64 | C41 | C42 | O13 | 173.7° | 120.0° |
| H64 | C41 | C42 | N10 | 6.6° | 60.0° |
| H65 | C41 | C42 | O13 | 67.3° | 120.0° |
| H65 | C41 | C42 | N10 | 112.4° | 60.0° |
| O13 | C42 | N10 | C43 | 14.3° | 0.0° |
| O13 | C42 | N10 | H68 | 165.7° | 180.0° |
| N10 | C43 | C44 | H66 | 120.5° | 120.0° |
| N10 | C43 | C44 | H67 | 120.5° | 119.9° |
| N10 | C43 | H66 | H67 | 118.5° | 120.0° |
| C43 | N10 | H68 | C42 | 180.0° | 180.0° |
| N10 | C43 | C44 | C45 | 95.4° | 180.0° |
| N10 | C43 | C44 | H69 | 25.7° | 60.0° |
| N10 | C43 | C44 | H70 | 143.4° | 60.0° |
| C44 | C43 | H66 | H67 | 118.6° | 120.0° |
| C44 | C43 | N10 | H68 | 55.5° | 0.0° |
| C43 | C44 | C45 | H69 | 121.1° | 120.0° |
| C43 | C44 | C45 | H70 | 121.1° | 120.0° |
| C43 | C44 | H69 | H70 | 116.5° | 120.0° |
| C43 | C44 | C45 | C46 | 73.7° | NaN° |
| C43 | C44 | C45 | H71 | 46.8° | 60.0° |
| C43 | C44 | C45 | H72 | 165.7° | 60.0° |
| C44 | C43 | N10 | C42 | 124.4° | 180.0° |
| H66 | C43 | N10 | H68 | 64.9° | 120.0° |
| H66 | C43 | C44 | C45 | 144.1° | 60.0° |
| H66 | C43 | C44 | H69 | 94.8° | 179.9° |
| H66 | C43 | C44 | H70 | 22.9° | 60.0° |
| H66 | C43 | N10 | C42 | 115.1° | 60.0° |
| H67 | C43 | N10 | H68 | 176.0° | 120.0° |
| H67 | C43 | C44 | C45 | 25.0° | 60.1° |
| H67 | C43 | C44 | H69 | 146.1° | 60.0° |
| H67 | C43 | C44 | H70 | 96.1° | 179.9° |
| H67 | C43 | N10 | C42 | 3.9° | 60.0° |
| C45 | C44 | H69 | H70 | 116.5° | 120.0° |
| C44 | C45 | C46 | H71 | 120.5° | 120.0° |
| C44 | C45 | C46 | H72 | 120.5° | 119.9° |
| C44 | C45 | H71 | H72 | 118.3° | 120.0° |
| C44 | C45 | C46 | H73 | 29.3° | 60.0° |
| C44 | C45 | C46 | H74 | 88.5° | 60.0° |
| C44 | C45 | C46 | C2 | 150.4° | 180.0° |
| H69 | C44 | C45 | C46 | 165.1° | 60.0° |
| H69 | C44 | C45 | H71 | 74.3° | 180.0° |
| H69 | C44 | C45 | H72 | 44.6° | 60.0° |
| H70 | C44 | C45 | C46 | 47.4° | 60.0° |
| H70 | C44 | C45 | H71 | 168.0° | 60.0° |
| H70 | C44 | C45 | H72 | 73.1° | 180.0° |
| C46 | C45 | H71 | H72 | 118.4° | 120.0° |
| C45 | C46 | H73 | H74 | 116.5° | 120.0° |
| C45 | C46 | H73 | C2 | 126.9° | 120.0° |
| C45 | C46 | H74 | C2 | 126.9° | 120.0° |
| H71 | C45 | C46 | H73 | 149.8° | 60.0° |
| H71 | C45 | C46 | H74 | 32.0° | 180.0° |
| H71 | C45 | C46 | C2 | 89.0° | 60.0° |
| H72 | C45 | C46 | H73 | 91.2° | 179.9° |
| H72 | C45 | C46 | H74 | 151.0° | 60.0° |
| H72 | C45 | C46 | C2 | 29.9° | 60.1° |
| H73 | C46 | H74 | C2 | 116.6° | 120.0° |
| N1 | C1 | C2 | C46 | 147.6° | 179.7° |
