PRD_001173
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.54Å | 1.55Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.47Å | 1.48Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | O4 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | N5 | sing | 1.47Å | 1.48Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| C17 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| N3 | C19 | doub | 1.30Å | 1.30Å | Aromatic |
| N3 | C34 | sing | 1.46Å | 1.48Å | |
| C19 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | H43 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | H44 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | H45 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | H46 | sing | 1.08Å | 1.08Å | |
| C33 | H47 | sing | 1.08Å | 1.08Å | |
| N5 | H48 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.53Å | 26.46Å | |
| C35 | C36 | sing | 1.53Å | 0.00Å | |
| C36 | C37 | sing | 1.53Å | 0.00Å | |
| C37 | O5 | sing | 1.43Å | 0.00Å | |
| C36 | O6 | sing | 1.43Å | 0.00Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| C34 | H50 | sing | 1.09Å | 1.10Å | |
| C35 | H51 | sing | 1.09Å | 0.00Å | |
| C35 | H52 | sing | 1.09Å | 0.00Å | |
| C36 | H53 | sing | 1.09Å | 0.00Å | |
| C37 | H54 | sing | 1.09Å | 0.00Å | |
| C37 | H55 | sing | 1.09Å | 0.00Å | |
| O5 | H56 | sing | 0.97Å | 0.00Å | |
| O6 | H57 | sing | 0.97Å | 0.00Å | |
| N6 | C38 | sing | 1.47Å | 1.46Å | |
| N6 | H58 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.50Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | H59 | sing | 1.09Å | 1.10Å | |
| C39 | O7 | doub | 1.21Å | 1.24Å | |
| C40 | O8 | sing | 1.43Å | 1.43Å | |
| C40 | H60 | sing | 1.09Å | 1.10Å | |
| C40 | H61 | sing | 1.09Å | 1.10Å | |
| O8 | H62 | sing | 0.97Å | 0.95Å | |
| N7 | C41 | sing | 1.46Å | 1.47Å | |
| N7 | H63 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C41 | C44 | sing | 1.51Å | 1.49Å | |
| C41 | H64 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C42 | O9 | sing | 1.43Å | 1.42Å | |
| C42 | H65 | sing | 1.09Å | 1.10Å | |
| C43 | H66 | sing | 1.09Å | 1.10Å | |
| C43 | H67 | sing | 1.09Å | 1.10Å | |
| C43 | H68 | sing | 1.09Å | 1.10Å | |
| O9 | P1 | sing | 1.61Å | 1.61Å | |
| P1 | O10 | doub | 1.48Å | 1.47Å | |
| P1 | O11 | sing | 1.61Å | 1.59Å | |
| P1 | O12 | sing | 1.61Å | 1.55Å | |
| O11 | H69 | sing | 0.97Å | 0.95Å | |
| O12 | H70 | sing | 0.97Å | 0.95Å | |
| C44 | O13 | doub | 1.21Å | 1.20Å | |
| N8 | H71 | sing | 0.97Å | 1.00Å | |
| N8 | H72 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | N2 | sing | 1.35Å | 1.36Å | |
| C9 | N5 | sing | 1.35Å | 1.34Å | |
| C14 | N6 | sing | 1.35Å | 1.35Å | |
| C39 | N7 | sing | 1.35Å | 1.33Å | |
| C44 | N8 | sing | 1.35Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.2° | 120.0° |
| O1 | C1 | N1 | 120.0° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 119.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | N1 | C7 | 109.4° | 108.7° |
| N1 | C3 | C4 | 112.4° | 109.9° |
| N1 | C3 | C5 | 107.1° | 107.2° |
| N1 | C3 | H4 | 110.8° | 109.8° |
| C3 | N1 | C1 | 125.5° | 125.6° |
| N1 | C7 | C6 | 108.8° | 104.8° |
| N1 | C7 | H9 | 109.6° | 110.3° |
| N1 | C7 | H10 | 109.6° | 110.4° |
| C7 | N1 | C1 | 125.2° | 125.7° |
| C4 | C3 | C5 | 106.3° | 109.9° |
| C4 | C3 | H4 | 110.3° | 109.9° |
| C3 | C4 | O2 | 119.8° | 120.0° |
| C3 | C4 | N2 | 118.1° | 120.0° |
| C5 | C3 | H4 | 109.8° | 110.0° |
| C3 | C5 | C6 | 106.4° | 103.0° |
| C3 | C5 | H5 | 110.2° | 110.7° |
| C3 | C5 | H6 | 110.3° | 110.8° |
| O2 | C4 | N2 | 122.1° | 120.0° |
| C6 | C5 | H5 | 110.2° | 110.7° |
| C6 | C5 | H6 | 110.2° | 110.7° |
| C5 | C6 | C7 | 103.7° | 101.4° |
| C5 | C6 | H7 | 110.9° | 111.0° |
| C5 | C6 | H8 | 110.9° | 111.0° |
| H5 | C5 | H6 | 109.5° | 110.7° |
| C7 | C6 | H7 | 110.9° | 111.1° |
| C7 | C6 | H8 | 110.9° | 110.9° |
| C6 | C7 | H9 | 109.6° | 110.5° |
| C6 | C7 | H10 | 109.6° | 110.4° |
| H7 | C6 | H8 | 109.5° | 111.0° |
| H9 | C7 | H10 | 109.5° | 110.4° |
| C8 | N2 | H11 | 118.8° | 120.0° |
| N2 | C8 | C9 | 111.8° | 109.5° |
| N2 | C8 | C10 | 110.8° | 109.5° |
| N2 | C8 | H12 | 107.9° | 109.5° |
| C8 | N2 | C4 | 122.3° | 120.0° |
| H11 | N2 | C4 | 118.9° | 120.0° |
| C9 | C8 | C10 | 111.4° | 109.4° |
| C9 | C8 | H12 | 107.4° | 109.4° |
| C8 | C9 | O3 | 121.1° | 120.0° |
| C8 | C9 | N5 | 118.0° | 120.0° |
| C10 | C8 | H12 | 107.3° | 109.5° |
| C8 | C10 | C11 | 110.8° | 109.4° |
| C8 | C10 | H13 | 109.2° | 109.5° |
| C8 | C10 | H14 | 109.2° | 109.5° |
| O3 | C9 | N5 | 120.9° | 120.0° |
| C11 | C10 | H13 | 109.1° | 109.5° |
| C11 | C10 | H14 | 109.1° | 109.4° |
| C10 | C11 | C12 | 106.0° | 109.5° |
| C10 | C11 | C13 | 111.3° | 109.5° |
| C10 | C11 | H15 | 110.9° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| C12 | C11 | C13 | 106.9° | 109.4° |
| C12 | C11 | H15 | 110.7° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.4° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C13 | C11 | H15 | 110.9° | 109.5° |
| C11 | C13 | H19 | 109.5° | 109.4° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H19 | C13 | H20 | 109.4° | 109.5° |
| H19 | C13 | H21 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
| C15 | C14 | O4 | 122.0° | 120.0° |
| C14 | C15 | C16 | 111.0° | 109.5° |
| C14 | C15 | N5 | 104.6° | 109.5° |
| C14 | C15 | H22 | 107.8° | 109.5° |
| C15 | C14 | N6 | 114.2° | 120.0° |
| O4 | C14 | N6 | 123.8° | 120.0° |
| C16 | C15 | N5 | 117.8° | 109.5° |
| C16 | C15 | H22 | 107.4° | 109.5° |
| C15 | C16 | C17 | 111.7° | 109.5° |
| C15 | C16 | H23 | 108.9° | 109.5° |
| C15 | C16 | H24 | 108.9° | 109.5° |
| N5 | C15 | H22 | 107.9° | 109.5° |
| C15 | N5 | H48 | 119.5° | 120.0° |
| C15 | N5 | C9 | 121.1° | 120.0° |
| C17 | C16 | H23 | 108.9° | 109.5° |
| C17 | C16 | H24 | 108.9° | 109.4° |
| C16 | C17 | C18 | 127.4° | 126.6° |
| C16 | C17 | N4 | 124.5° | 126.6° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| C18 | C17 | N4 | 108.1° | 106.8° |
| C17 | C18 | N3 | 106.6° | 108.0° |
| C17 | C18 | H25 | 126.7° | 126.0° |
| C17 | N4 | C19 | 106.1° | 107.2° |
| C17 | N4 | C20 | 126.4° | 126.4° |
| N3 | C18 | H25 | 126.7° | 126.0° |
| C18 | N3 | C19 | 109.2° | 109.2° |
| C18 | N3 | C34 | 125.4° | 125.3° |
| C19 | N3 | C34 | 125.4° | 125.4° |
| N3 | C19 | N4 | 109.9° | 108.7° |
| N3 | C19 | H26 | 125.0° | 125.6° |
| N3 | C34 | C35 | 17.1° | 109.5° |
| N3 | C34 | H49 | 124.8° | 109.4° |
| N3 | C34 | H50 | 124.8° | 109.5° |
| N4 | C19 | H26 | 125.0° | 125.6° |
| C19 | N4 | C20 | 127.5° | 126.4° |
| N4 | C20 | C21 | 106.1° | 109.5° |
| N4 | C20 | H27 | 110.3° | 109.5° |
| N4 | C20 | H28 | 110.3° | 109.5° |
| C21 | C20 | H27 | 110.3° | 109.5° |
| C21 | C20 | H28 | 110.3° | 109.4° |
| C20 | C21 | C22 | 110.4° | 109.5° |
| C20 | C21 | H29 | 109.2° | 109.5° |
| C20 | C21 | H30 | 109.2° | 109.4° |
| H27 | C20 | H28 | 109.5° | 109.5° |
| C22 | C21 | H29 | 109.2° | 109.5° |
| C22 | C21 | H30 | 109.2° | 109.5° |
| C21 | C22 | C23 | 106.6° | 109.5° |
| C21 | C22 | H31 | 110.2° | 109.5° |
| C21 | C22 | H32 | 110.2° | 109.5° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| C23 | C22 | H31 | 110.2° | 109.4° |
| C23 | C22 | H32 | 110.2° | 109.5° |
| C22 | C23 | C24 | 107.0° | 109.5° |
| C22 | C23 | H33 | 110.1° | 109.4° |
| C22 | C23 | H34 | 110.1° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| C24 | C23 | H33 | 110.1° | 109.5° |
| C24 | C23 | H34 | 110.1° | 109.5° |
| C23 | C24 | C25 | 108.9° | 109.5° |
| C23 | C24 | H35 | 109.7° | 109.5° |
| C23 | C24 | H36 | 109.6° | 109.5° |
| H33 | C23 | H34 | 109.5° | 109.5° |
| C25 | C24 | H35 | 109.6° | 109.5° |
| C25 | C24 | H36 | 109.6° | 109.5° |
| C24 | C25 | C26 | 108.5° | 109.5° |
| C24 | C25 | H37 | 109.7° | 109.5° |
| C24 | C25 | H38 | 109.7° | 109.4° |
| H35 | C24 | H36 | 109.4° | 109.5° |
| C26 | C25 | H37 | 109.7° | 109.5° |
| C26 | C25 | H38 | 109.7° | 109.5° |
| C25 | C26 | C27 | 109.8° | 109.5° |
| C25 | C26 | H39 | 109.4° | 109.5° |
| C25 | C26 | H40 | 109.4° | 109.4° |
| H37 | C25 | H38 | 109.5° | 109.5° |
| C27 | C26 | H39 | 109.4° | 109.5° |
| C27 | C26 | H40 | 109.4° | 109.5° |
| C26 | C27 | C28 | 112.5° | 109.5° |
| C26 | C27 | H41 | 108.7° | 109.5° |
| C26 | C27 | H42 | 108.7° | 109.5° |
| H39 | C26 | H40 | 109.5° | 109.5° |
| C28 | C27 | H41 | 108.7° | 109.4° |
| C28 | C27 | H42 | 108.7° | 109.4° |
| C27 | C28 | C29 | 119.5° | 120.0° |
| C27 | C28 | C33 | 121.3° | 120.0° |
| H41 | C27 | H42 | 109.5° | 109.5° |
| C29 | C28 | C33 | 119.3° | 120.0° |
| C28 | C29 | C30 | 120.9° | 120.0° |
| C28 | C29 | H43 | 119.5° | 120.0° |
| C28 | C33 | C32 | 119.7° | 120.0° |
| C28 | C33 | H47 | 120.1° | 120.0° |
| C30 | C29 | H43 | 119.5° | 120.0° |
| C29 | C30 | C31 | 119.6° | 120.0° |
| C29 | C30 | H44 | 120.2° | 120.0° |
| C31 | C30 | H44 | 120.2° | 120.0° |
| C30 | C31 | C32 | 120.1° | 120.0° |
| C30 | C31 | H45 | 120.0° | 120.0° |
| C32 | C31 | H45 | 119.9° | 120.0° |
| C31 | C32 | C33 | 120.3° | 120.0° |
| C31 | C32 | H46 | 119.8° | 120.0° |
| C33 | C32 | H46 | 119.8° | 120.0° |
| C32 | C33 | H47 | 120.1° | 120.0° |
| H48 | N5 | C9 | 119.5° | 120.0° |
| C34 | C35 | C36 | 90.0° | 109.5° |
| C35 | C34 | H49 | 124.8° | 109.4° |
| C35 | C34 | H50 | 124.8° | 109.5° |
| C34 | C35 | H51 | 90.0° | 109.5° |
| C34 | C35 | H52 | 90.0° | 109.5° |
| C35 | C36 | C37 | 90.0° | 109.5° |
| C35 | C36 | O6 | 90.0° | 109.5° |
| C36 | C35 | H51 | 90.0° | 109.5° |
| C36 | C35 | H52 | 90.0° | 109.5° |
| C35 | C36 | H53 | 90.0° | 109.4° |
| C36 | C37 | O5 | 90.0° | 109.5° |
| C37 | C36 | O6 | 90.0° | 109.5° |
| C37 | C36 | H53 | 90.0° | 109.4° |
| C36 | C37 | H54 | 90.0° | 109.5° |
| C36 | C37 | H55 | 90.0° | 109.4° |
| O5 | C37 | H54 | 90.0° | 109.5° |
| O5 | C37 | H55 | 90.0° | 109.5° |
| C37 | O5 | H56 | 90.0° | 114.0° |
| O6 | C36 | H53 | 90.0° | 109.5° |
| C36 | O6 | H57 | 90.0° | 114.0° |
| H49 | C34 | H50 | 109.4° | 109.5° |
| H51 | C35 | H52 | 90.0° | 109.4° |
| H54 | C37 | H55 | 90.0° | 109.5° |
| C38 | N6 | H58 | 118.8° | 120.0° |
| N6 | C38 | C39 | 110.9° | 109.5° |
| N6 | C38 | C40 | 108.3° | 109.4° |
| N6 | C38 | H59 | 107.3° | 109.4° |
| C38 | N6 | C14 | 122.3° | 120.0° |
| H58 | N6 | C14 | 118.9° | 120.0° |
| C39 | C38 | C40 | 116.8° | 109.5° |
| C39 | C38 | H59 | 106.7° | 109.5° |
| C38 | C39 | O7 | 122.5° | 120.0° |
| C38 | C39 | N7 | 116.9° | 120.0° |
| C40 | C38 | H59 | 106.4° | 109.5° |
| C38 | C40 | O8 | 109.6° | 109.5° |
| C38 | C40 | H60 | 109.4° | 109.4° |
| C38 | C40 | H61 | 109.4° | 109.5° |
| O7 | C39 | N7 | 120.6° | 120.0° |
| O8 | C40 | H60 | 109.5° | 109.4° |
| O8 | C40 | H61 | 109.4° | 109.5° |
| C40 | O8 | H62 | 109.5° | 113.9° |
| H60 | C40 | H61 | 109.5° | 109.5° |
| C41 | N7 | H63 | 118.6° | 120.0° |
| N7 | C41 | C42 | 107.7° | 109.5° |
| N7 | C41 | C44 | 118.6° | 109.5° |
| N7 | C41 | H64 | 106.9° | 109.5° |
| C41 | N7 | C39 | 122.7° | 120.0° |
| H63 | N7 | C39 | 118.6° | 120.0° |
| C42 | C41 | C44 | 110.0° | 109.5° |
| C42 | C41 | H64 | 106.3° | 109.5° |
| C41 | C42 | C43 | 113.9° | 109.5° |
| C41 | C42 | O9 | 110.1° | 109.5° |
| C41 | C42 | H65 | 108.8° | 109.5° |
| C44 | C41 | H64 | 106.7° | 109.4° |
| C41 | C44 | O13 | 120.2° | 120.0° |
| C41 | C44 | N8 | 115.8° | 120.0° |
| C43 | C42 | O9 | 104.9° | 109.4° |
| C43 | C42 | H65 | 108.8° | 109.4° |
| C42 | C43 | H66 | 109.5° | 109.5° |
| C42 | C43 | H67 | 109.5° | 109.5° |
| C42 | C43 | H68 | 109.4° | 109.4° |
| O9 | C42 | H65 | 110.2° | 109.5° |
| C42 | O9 | P1 | 119.1° | 123.0° |
| H66 | C43 | H67 | 109.5° | 109.5° |
| H66 | C43 | H68 | 109.5° | 109.5° |
| H67 | C43 | H68 | 109.5° | 109.5° |
| O9 | P1 | O10 | 106.3° | 109.5° |
| O9 | P1 | O11 | 101.7° | 109.4° |
| O9 | P1 | O12 | 108.5° | 109.5° |
| O10 | P1 | O11 | 113.4° | 109.5° |
| O10 | P1 | O12 | 113.9° | 109.5° |
| O11 | P1 | O12 | 112.0° | 109.5° |
| P1 | O11 | H69 | 109.5° | 114.0° |
| P1 | O12 | H70 | 109.5° | 114.0° |
| O13 | C44 | N8 | 124.0° | 120.0° |
| H71 | N8 | H72 | 120.0° | 120.1° |
| H71 | N8 | C44 | 120.0° | 120.0° |
| H72 | N8 | C44 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.9° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.1° |
| O1 | C1 | N1 | C3 | 0.1° | 0.0° |
| O1 | C1 | N1 | C7 | 179.9° | 179.8° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.1° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 179.9° | 179.7° |
| C2 | C1 | N1 | C7 | 0.1° | 0.5° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.9° | 179.7° |
| H2 | C2 | C1 | N1 | 59.9° | 59.7° |
| H3 | C2 | C1 | N1 | 60.1° | 60.2° |
| C3 | N1 | C7 | C1 | 180.0° | 179.8° |
| N1 | C3 | C4 | C5 | 116.8° | 117.8° |
| N1 | C3 | C4 | H4 | 124.2° | 121.0° |
| N1 | C3 | C5 | H4 | 120.4° | 119.4° |
| N1 | C3 | C4 | O2 | 36.5° | 18.6° |
| N1 | C3 | C5 | C6 | 13.8° | 22.2° |
| N1 | C3 | C5 | H5 | 105.7° | 140.6° |
| N1 | C3 | C5 | H6 | 133.3° | 96.2° |
| C3 | N1 | C7 | C6 | 12.9° | 24.4° |
| C3 | N1 | C7 | H9 | 132.8° | 94.5° |
| C3 | N1 | C7 | H10 | 107.0° | 143.2° |
| N1 | C3 | C4 | N2 | 143.3° | 161.5° |
| C7 | N1 | C3 | C4 | 117.1° | 120.7° |
| C7 | N1 | C3 | C5 | 0.8° | 1.2° |
| C7 | N1 | C3 | H4 | 119.0° | 118.3° |
| N1 | C7 | C6 | C5 | 20.8° | 37.3° |
| N1 | C7 | C6 | H9 | 119.9° | 118.8° |
| N1 | C7 | C6 | H10 | 119.9° | 118.8° |
| N1 | C7 | C6 | H7 | 139.9° | 80.8° |
| N1 | C7 | C6 | H8 | 98.2° | 155.2° |
| N1 | C7 | H9 | H10 | 120.3° | 122.2° |
| C4 | C3 | C5 | H4 | 119.3° | 121.1° |
| C3 | C4 | O2 | N2 | 179.8° | 179.9° |
| C4 | C3 | C5 | C6 | 134.1° | 97.2° |
| C4 | C3 | C5 | H5 | 14.6° | 21.2° |
| C4 | C3 | C5 | H6 | 106.4° | 144.4° |
| C3 | C4 | N2 | C8 | 179.9° | 180.0° |
| C3 | C4 | N2 | H11 | 0.1° | 0.1° |
| C4 | C3 | N1 | C1 | 62.9° | 59.5° |
| C5 | C3 | C4 | O2 | 80.3° | 99.2° |
| C3 | C5 | C6 | H5 | 119.5° | 118.4° |
| C3 | C5 | C6 | H6 | 119.5° | 118.4° |
| C3 | C5 | H5 | H6 | 121.4° | 123.2° |
| C3 | C5 | C6 | C7 | 20.8° | 35.7° |
| C3 | C5 | C6 | H7 | 139.8° | 82.5° |
| C3 | C5 | C6 | H8 | 98.3° | 153.5° |
| C5 | C3 | N1 | C1 | 179.2° | 178.9° |
| C5 | C3 | C4 | N2 | 99.9° | 80.7° |
| H4 | C3 | C4 | O2 | 160.7° | 139.6° |
| H4 | C3 | C5 | C6 | 106.6° | 141.7° |
| H4 | C3 | C5 | H5 | 133.9° | 100.0° |
| H4 | C3 | C5 | H6 | 12.9° | 23.3° |
| H4 | C3 | N1 | C1 | 61.0° | 61.5° |
| H4 | C3 | C4 | N2 | 19.1° | 40.5° |
| O2 | C4 | N2 | C8 | 0.1° | 0.1° |
| O2 | C4 | N2 | H11 | 179.9° | 180.0° |
| C6 | C5 | H5 | H6 | 121.4° | 123.2° |
| C5 | C6 | C7 | H7 | 119.1° | 118.1° |
| C5 | C6 | C7 | H8 | 119.0° | 117.9° |
| C5 | C6 | H7 | H8 | 122.7° | 124.0° |
| C5 | C6 | C7 | H9 | 140.7° | 81.6° |
| C5 | C6 | C7 | H10 | 99.1° | 156.0° |
| H5 | C5 | C6 | C7 | 98.7° | 154.0° |
| H5 | C5 | C6 | H7 | 20.3° | 35.9° |
| H5 | C5 | C6 | H8 | 142.2° | 88.1° |
| H6 | C5 | C6 | C7 | 140.3° | 82.8° |
| H6 | C5 | C6 | H7 | 100.6° | 159.1° |
| H6 | C5 | C6 | H8 | 21.2° | 35.1° |
| C7 | C6 | H7 | H8 | 122.7° | 123.9° |
| C6 | C7 | H9 | H10 | 120.3° | 122.4° |
| C6 | C7 | N1 | C1 | 167.1° | 155.8° |
| H7 | C6 | C7 | H9 | 100.2° | 160.4° |
| H7 | C6 | C7 | H10 | 20.0° | 38.0° |
| H8 | C6 | C7 | H9 | 21.7° | 36.4° |
| H8 | C6 | C7 | H10 | 141.9° | 86.0° |
| H9 | C7 | N1 | C1 | 47.2° | 85.3° |
| H10 | C7 | N1 | C1 | 73.0° | 37.0° |
| C8 | N2 | H11 | C4 | 180.0° | 179.9° |
| N2 | C8 | C9 | C10 | 124.6° | 120.0° |
| N2 | C8 | C9 | H12 | 118.2° | 120.0° |
| N2 | C8 | C10 | H12 | 117.6° | 120.1° |
| N2 | C8 | C9 | O3 | 175.5° | 0.0° |
| N2 | C8 | C10 | C11 | 67.1° | 65.0° |
| N2 | C8 | C10 | H13 | 53.1° | 54.9° |
| N2 | C8 | C10 | H14 | 172.7° | 175.0° |
| N2 | C8 | C9 | N5 | 4.6° | 180.0° |
| H11 | N2 | C8 | C9 | 83.5° | 95.0° |
| H11 | N2 | C8 | C10 | 41.4° | 24.9° |
| H11 | N2 | C8 | H12 | 158.6° | 145.0° |
| C9 | C8 | C10 | H12 | 117.3° | 120.0° |
| C8 | C9 | O3 | N5 | 179.9° | 180.0° |
| C9 | C8 | C10 | C11 | 167.8° | 175.0° |
| C9 | C8 | C10 | H13 | 72.0° | 65.0° |
| C9 | C8 | C10 | H14 | 47.6° | 55.0° |
| C8 | C9 | N5 | C15 | 179.5° | 180.0° |
| C8 | C9 | N5 | H48 | 0.4° | 0.0° |
| C9 | C8 | N2 | C4 | 96.5° | 85.0° |
| C10 | C8 | C9 | O3 | 50.9° | 120.0° |
| C8 | C10 | C11 | H13 | 120.2° | 120.0° |
| C8 | C10 | C11 | H14 | 120.2° | 120.0° |
| C8 | C10 | H13 | H14 | 119.4° | 120.1° |
| C8 | C10 | C11 | C12 | 176.8° | 175.0° |
| C8 | C10 | C11 | C13 | 61.0° | 65.0° |
| C8 | C10 | C11 | H15 | 63.0° | 55.0° |
| C10 | C8 | N2 | C4 | 138.6° | 155.0° |
| C10 | C8 | C9 | N5 | 129.1° | 60.0° |
| H12 | C8 | C9 | O3 | 66.3° | 120.0° |
| H12 | C8 | C10 | C11 | 50.5° | 55.0° |
| H12 | C8 | C10 | H13 | 170.7° | 175.0° |
| H12 | C8 | C10 | H14 | 69.7° | 64.9° |
| H12 | C8 | N2 | C4 | 21.4° | 34.9° |
| H12 | C8 | C9 | N5 | 113.7° | 60.0° |
| O3 | C9 | N5 | C15 | 0.4° | 0.0° |
| O3 | C9 | N5 | H48 | 179.6° | 180.0° |
| C11 | C10 | H13 | H14 | 119.4° | 120.0° |
| C10 | C11 | C12 | C13 | 118.8° | 120.0° |
| C10 | C11 | C12 | H15 | 120.3° | 120.0° |
| C10 | C11 | C13 | H15 | 124.0° | 120.1° |
| C10 | C11 | C12 | H16 | 180.0° | 60.0° |
| C10 | C11 | C12 | H17 | 60.0° | 180.0° |
| C10 | C11 | C12 | H18 | 60.0° | 60.0° |
| C10 | C11 | C13 | H19 | 180.0° | 60.0° |
| C10 | C11 | C13 | H20 | 60.0° | 180.0° |
| C10 | C11 | C13 | H21 | 60.0° | 60.0° |
| H13 | C10 | C11 | C12 | 63.0° | 55.0° |
| H13 | C10 | C11 | C13 | 178.8° | 175.0° |
| H13 | C10 | C11 | H15 | 57.2° | 64.9° |
| H14 | C10 | C11 | C12 | 56.6° | 65.0° |
| H14 | C10 | C11 | C13 | 59.3° | 55.0° |
| H14 | C10 | C11 | H15 | 176.7° | 175.0° |
| C12 | C11 | C13 | H15 | 120.8° | 119.9° |
| C11 | C12 | H16 | H17 | 120.0° | 120.1° |
| C11 | C12 | H16 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.1° |
| C12 | C11 | C13 | H19 | 64.7° | 180.0° |
| C12 | C11 | C13 | H20 | 55.3° | 60.0° |
| C12 | C11 | C13 | H21 | 175.2° | 60.0° |
| C13 | C11 | C12 | H16 | 61.2° | 60.0° |
| C13 | C11 | C12 | H17 | 178.8° | 60.0° |
| C13 | C11 | C12 | H18 | 58.8° | 180.0° |
| C11 | C13 | H19 | H20 | 120.0° | 120.0° |
| C11 | C13 | H19 | H21 | 120.0° | 120.0° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| H15 | C11 | C12 | H16 | 59.7° | 180.0° |
| H15 | C11 | C12 | H17 | 60.3° | 60.0° |
| H15 | C11 | C12 | H18 | 179.7° | 60.0° |
| H15 | C11 | C13 | H19 | 56.0° | 60.0° |
| H15 | C11 | C13 | H20 | 176.0° | 59.9° |
| H15 | C11 | C13 | H21 | 64.0° | 180.0° |
| H16 | C12 | H17 | H18 | 120.0° | 119.9° |
| H19 | C13 | H20 | H21 | 120.0° | 120.0° |
| C15 | C14 | O4 | N6 | 180.0° | 179.9° |
| C14 | C15 | C16 | N5 | 120.5° | 120.0° |
| C14 | C15 | C16 | H22 | 117.5° | 120.0° |
| C14 | C15 | N5 | H22 | 114.6° | 120.0° |
| C14 | C15 | C16 | C17 | 71.3° | 175.0° |
| C14 | C15 | C16 | H23 | 49.1° | 65.0° |
| C14 | C15 | C16 | H24 | 168.4° | 55.0° |
| C14 | C15 | N5 | H48 | 21.4° | 120.0° |
| C15 | C14 | N6 | C38 | 180.0° | 180.0° |
| C15 | C14 | N6 | H58 | 0.1° | 0.1° |
| C14 | C15 | N5 | C9 | 158.6° | 60.0° |
| O4 | C14 | C15 | C16 | 110.5° | 100.0° |
| O4 | C14 | C15 | N5 | 17.5° | 20.0° |
| O4 | C14 | C15 | H22 | 132.2° | 140.0° |
| O4 | C14 | N6 | C38 | 0.1° | 0.0° |
| O4 | C14 | N6 | H58 | 179.9° | 180.0° |
| C16 | C15 | N5 | H22 | 121.7° | 120.0° |
| C15 | C16 | C17 | H23 | 120.4° | 120.0° |
| C15 | C16 | C17 | H24 | 120.3° | 120.0° |
| C15 | C16 | H23 | H24 | 119.0° | 120.0° |
| C15 | C16 | C17 | C18 | 81.1° | 85.0° |
| C15 | C16 | C17 | N4 | 98.6° | 95.3° |
| C16 | C15 | N5 | H48 | 102.4° | 120.0° |
| C16 | C15 | N5 | C9 | 77.6° | 60.0° |
| C16 | C15 | C14 | N6 | 69.5° | 80.0° |
| N5 | C15 | C16 | C17 | 49.3° | 65.0° |
| N5 | C15 | C16 | H23 | 169.6° | 55.0° |
| N5 | C15 | C16 | H24 | 71.1° | 175.0° |
| C15 | N5 | H48 | C9 | 180.0° | 180.0° |
| N5 | C15 | C14 | N6 | 162.5° | 160.0° |
| H22 | C15 | C16 | C17 | 171.2° | 55.0° |
| H22 | C15 | C16 | H23 | 68.4° | 175.0° |
| H22 | C15 | C16 | H24 | 50.9° | 65.0° |
| H22 | C15 | N5 | H48 | 136.0° | 0.0° |
| H22 | C15 | N5 | C9 | 44.0° | 180.0° |
| H22 | C15 | C14 | N6 | 47.8° | 40.1° |
| C17 | C16 | H23 | H24 | 119.0° | 120.0° |
| C16 | C17 | C18 | N4 | 179.7° | 179.8° |
| C16 | C17 | C18 | N3 | 179.8° | 180.0° |
| C16 | C17 | C18 | H25 | 0.2° | 0.0° |
| C16 | C17 | N4 | C19 | 179.8° | 179.9° |
| C16 | C17 | N4 | C20 | 0.2° | 0.0° |
| H23 | C16 | C17 | C18 | 39.3° | 35.0° |
| H23 | C16 | C17 | N4 | 141.1° | 144.7° |
| H24 | C16 | C17 | C18 | 158.6° | 155.0° |
| H24 | C16 | C17 | N4 | 21.8° | 24.7° |
| C17 | C18 | N3 | H25 | 180.0° | 179.9° |
| C17 | C18 | N3 | C19 | 0.1° | 0.0° |
| C17 | C18 | N3 | C34 | 180.0° | 179.9° |
| C18 | C17 | N4 | C19 | 0.1° | 0.3° |
| C18 | C17 | N4 | C20 | 179.9° | 179.7° |
| N4 | C17 | C18 | N3 | 0.1° | 0.2° |
| N4 | C17 | C18 | H25 | 179.9° | 179.7° |
| C17 | N4 | C19 | N3 | 0.0° | 0.3° |
| C17 | N4 | C19 | C20 | 180.0° | 179.9° |
| C17 | N4 | C19 | H26 | 180.0° | 179.8° |
| C17 | N4 | C20 | C21 | 86.6° | 85.0° |
| C17 | N4 | C20 | H27 | 32.9° | 155.0° |
| C17 | N4 | C20 | H28 | 153.9° | 35.0° |
| C18 | N3 | C19 | C34 | 179.9° | 179.9° |
| C18 | N3 | C19 | N4 | 0.1° | 0.2° |
| C18 | N3 | C19 | H26 | 180.0° | 179.9° |
| C18 | N3 | C34 | C35 | 33.9° | 90.0° |
| C18 | N3 | C34 | H49 | 62.2° | 150.0° |
| C18 | N3 | C34 | H50 | 129.9° | 30.1° |
| H25 | C18 | N3 | C19 | 179.9° | 179.9° |
| H25 | C18 | N3 | C34 | 0.0° | 0.0° |
| N3 | C19 | N4 | H26 | 180.0° | 179.9° |
| N3 | C19 | N4 | C20 | 180.0° | 179.8° |
| C19 | N3 | C34 | C35 | 146.0° | 89.9° |
| C19 | N3 | C34 | H49 | 118.0° | 30.0° |
| C19 | N3 | C34 | H50 | 50.0° | 150.0° |
| C34 | N3 | C19 | N4 | 180.0° | 179.7° |
| C34 | N3 | C19 | H26 | 0.1° | 0.2° |
| N3 | C34 | C35 | H49 | 96.0° | 119.9° |
| N3 | C34 | C35 | H50 | 96.0° | 120.1° |
| N3 | C34 | C35 | C36 | 90.0° | 179.9° |
| N3 | C34 | H49 | H50 | 169.5° | 120.0° |
| N3 | C34 | C35 | H51 | 90.0° | 60.0° |
| N3 | C34 | C35 | H52 | 90.0° | 59.9° |
| C19 | N4 | C20 | C21 | 93.4° | 94.9° |
| C19 | N4 | C20 | H27 | 147.1° | 25.1° |
| C19 | N4 | C20 | H28 | 26.0° | 145.1° |
| H26 | C19 | N4 | C20 | 0.1° | 0.2° |
| N4 | C20 | C21 | H27 | 119.5° | 120.1° |
| N4 | C20 | C21 | H28 | 119.5° | 120.0° |
| N4 | C20 | H27 | H28 | 121.6° | 120.0° |
| N4 | C20 | C21 | C22 | 176.1° | 180.0° |
| N4 | C20 | C21 | H29 | 63.8° | 60.0° |
| N4 | C20 | C21 | H30 | 56.0° | 60.0° |
| C21 | C20 | H27 | H28 | 121.6° | 119.9° |
| C20 | C21 | C22 | H29 | 120.1° | 120.0° |
| C20 | C21 | C22 | H30 | 120.1° | 120.0° |
| C20 | C21 | H29 | H30 | 119.6° | 120.0° |
| C20 | C21 | C22 | C23 | 178.9° | 180.0° |
| C20 | C21 | C22 | H31 | 59.3° | 60.0° |
| C20 | C21 | C22 | H32 | 61.6° | 60.0° |
| H27 | C20 | C21 | C22 | 56.6° | 60.0° |
| H27 | C20 | C21 | H29 | 176.7° | 179.9° |
| H27 | C20 | C21 | H30 | 63.5° | 60.1° |
| H28 | C20 | C21 | C22 | 64.5° | 60.0° |
| H28 | C20 | C21 | H29 | 55.7° | 60.0° |
| H28 | C20 | C21 | H30 | 175.4° | 180.0° |
| C22 | C21 | H29 | H30 | 119.5° | 120.0° |
| C21 | C22 | C23 | H31 | 119.5° | 120.0° |
| C21 | C22 | C23 | H32 | 119.5° | 120.1° |
| C21 | C22 | H31 | H32 | 121.3° | 120.0° |
| C21 | C22 | C23 | C24 | 164.2° | 180.0° |
| C21 | C22 | C23 | H33 | 76.3° | 60.0° |
| C21 | C22 | C23 | H34 | 44.5° | 59.9° |
| H29 | C21 | C22 | C23 | 61.0° | 60.0° |
| H29 | C21 | C22 | H31 | 179.5° | 180.0° |
| H29 | C21 | C22 | H32 | 58.5° | 60.0° |
| H30 | C21 | C22 | C23 | 58.7° | 60.0° |
| H30 | C21 | C22 | H31 | 60.8° | 60.0° |
| H30 | C21 | C22 | H32 | 178.3° | 180.0° |
| C23 | C22 | H31 | H32 | 121.3° | 120.0° |
| C22 | C23 | C24 | H33 | 119.6° | 120.0° |
| C22 | C23 | C24 | H34 | 119.6° | 120.0° |
| C22 | C23 | H33 | H34 | 121.1° | 120.0° |
| C22 | C23 | C24 | C25 | 176.7° | 180.0° |
| C22 | C23 | C24 | H35 | 63.3° | 60.0° |
| C22 | C23 | C24 | H36 | 56.8° | 60.0° |
| H31 | C22 | C23 | C24 | 44.6° | 60.0° |
| H31 | C22 | C23 | H33 | 164.2° | NaN° |
| H31 | C22 | C23 | H34 | 75.0° | 60.0° |
| H32 | C22 | C23 | C24 | 76.3° | 59.9° |
| H32 | C22 | C23 | H33 | 43.3° | 60.0° |
| H32 | C22 | C23 | H34 | 164.0° | 180.0° |
| C24 | C23 | H33 | H34 | 121.1° | 120.0° |
| C23 | C24 | C25 | H35 | 119.9° | 120.0° |
| C23 | C24 | C25 | H36 | 119.9° | 120.0° |
| C23 | C24 | H35 | H36 | 120.3° | 120.0° |
| C23 | C24 | C25 | C26 | 82.7° | 180.0° |
| C23 | C24 | C25 | H37 | 157.5° | 60.0° |
| C23 | C24 | C25 | H38 | 37.1° | 60.0° |
| H33 | C23 | C24 | C25 | 57.1° | 60.0° |
| H33 | C23 | C24 | H35 | 177.0° | 180.0° |
| H33 | C23 | C24 | H36 | 62.8° | 60.0° |
| H34 | C23 | C24 | C25 | 63.6° | 60.0° |
| H34 | C23 | C24 | H35 | 56.3° | 60.0° |
| H34 | C23 | C24 | H36 | 176.5° | 180.0° |
| C25 | C24 | H35 | H36 | 120.2° | 120.0° |
| C24 | C25 | C26 | H37 | 119.9° | 120.0° |
| C24 | C25 | C26 | H38 | 119.8° | 119.9° |
| C24 | C25 | H37 | H38 | 120.4° | 119.9° |
| C24 | C25 | C26 | C27 | 171.1° | 180.0° |
| C24 | C25 | C26 | H39 | 68.8° | 60.0° |
| C24 | C25 | C26 | H40 | 51.1° | 60.0° |
| H35 | C24 | C25 | C26 | 37.3° | 60.0° |
| H35 | C24 | C25 | H37 | 82.6° | 180.0° |
| H35 | C24 | C25 | H38 | 157.1° | 60.0° |
| H36 | C24 | C25 | C26 | 157.4° | 60.0° |
| H36 | C24 | C25 | H37 | 37.5° | 60.0° |
| H36 | C24 | C25 | H38 | 82.8° | 180.0° |
| C26 | C25 | H37 | H38 | 120.4° | 120.0° |
| C25 | C26 | C27 | H39 | 120.1° | 120.0° |
| C25 | C26 | C27 | H40 | 120.0° | 119.9° |
| C25 | C26 | H39 | H40 | 119.9° | 120.0° |
| C25 | C26 | C27 | C28 | 66.5° | 180.0° |
| C25 | C26 | C27 | H41 | 54.0° | 60.0° |
| C25 | C26 | C27 | H42 | 173.1° | 60.0° |
| H37 | C25 | C26 | C27 | 51.3° | 60.0° |
| H37 | C25 | C26 | H39 | 171.3° | 180.0° |
| H37 | C25 | C26 | H40 | 68.7° | 60.0° |
| H38 | C25 | C26 | C27 | 69.0° | 60.1° |
| H38 | C25 | C26 | H39 | 51.0° | 60.0° |
| H38 | C25 | C26 | H40 | 170.9° | 180.0° |
| C27 | C26 | H39 | H40 | 119.8° | 120.0° |
| C26 | C27 | C28 | H41 | 120.4° | 120.0° |
| C26 | C27 | C28 | H42 | 120.5° | 120.0° |
| C26 | C27 | H41 | H42 | 118.6° | 120.0° |
| C26 | C27 | C28 | C29 | 69.2° | 90.0° |
| C26 | C27 | C28 | C33 | 110.6° | 90.2° |
| H39 | C26 | C27 | C28 | 173.5° | 60.0° |
| H39 | C26 | C27 | H41 | 66.1° | 180.0° |
| H39 | C26 | C27 | H42 | 53.0° | 60.0° |
| H40 | C26 | C27 | C28 | 53.6° | 60.1° |
| H40 | C26 | C27 | H41 | 174.0° | 59.9° |
| H40 | C26 | C27 | H42 | 66.9° | 180.0° |
| C28 | C27 | H41 | H42 | 118.6° | 119.9° |
| C27 | C28 | C29 | C33 | 179.8° | 179.8° |
| C27 | C28 | C29 | C30 | 179.9° | 179.9° |
| C27 | C28 | C29 | H43 | 0.1° | 0.0° |
| C27 | C28 | C33 | C32 | 179.9° | 179.8° |
| C27 | C28 | C33 | H47 | 0.1° | 0.1° |
| H41 | C27 | C28 | C29 | 170.4° | 30.0° |
| H41 | C27 | C28 | C33 | 9.8° | 149.7° |
| H42 | C27 | C28 | C29 | 51.3° | 150.0° |
| H42 | C27 | C28 | C33 | 128.9° | 29.8° |
| C28 | C29 | C30 | H43 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.0° | 0.1° |
| C28 | C29 | C30 | H44 | 179.9° | 179.9° |
| C29 | C28 | C33 | C32 | 0.1° | 0.4° |
| C29 | C28 | C33 | H47 | 179.9° | 179.7° |
| C33 | C28 | C29 | C30 | 0.0° | 0.3° |
| C33 | C28 | C29 | H43 | 180.0° | 179.8° |
| C28 | C33 | C32 | C31 | 0.1° | 0.4° |
| C28 | C33 | C32 | H47 | 180.0° | 179.9° |
| C28 | C33 | C32 | H46 | 180.0° | 179.7° |
| C29 | C30 | C31 | H44 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.0° |
| C29 | C30 | C31 | H45 | 179.9° | 180.0° |
| H43 | C29 | C30 | C31 | 180.0° | 180.0° |
| H43 | C29 | C30 | H44 | 0.1° | 0.0° |
| C30 | C31 | C32 | H45 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.0° | 0.2° |
| C30 | C31 | C32 | H46 | 180.0° | 179.9° |
| H44 | C30 | C31 | C32 | 179.9° | 180.0° |
| H44 | C30 | C31 | H45 | 0.1° | 0.1° |
| C31 | C32 | C33 | H46 | 180.0° | 179.9° |
| C31 | C32 | C33 | H47 | 179.9° | 179.7° |
| H45 | C31 | C32 | C33 | 180.0° | 179.9° |
| H45 | C31 | C32 | H46 | 0.0° | 0.0° |
| H46 | C32 | C33 | H47 | 0.0° | 0.1° |
| C34 | C35 | C36 | H51 | 90.0° | 120.1° |
| C34 | C35 | C36 | H52 | 90.0° | 120.0° |
| C34 | C35 | C36 | C37 | 90.0° | 174.9° |
| C34 | C35 | C36 | O6 | 90.0° | 65.0° |
| C35 | C34 | H49 | H50 | 169.6° | 120.0° |
| C34 | C35 | H51 | H52 | 90.0° | 120.0° |
| C34 | C35 | C36 | H53 | 90.0° | 55.0° |
| C35 | C36 | C37 | O6 | 90.0° | 120.1° |
| C35 | C36 | C37 | H53 | 90.0° | 119.9° |
| C35 | C36 | C37 | O5 | 90.0° | 175.0° |
| C35 | C36 | O6 | H53 | 90.0° | 120.0° |
| C36 | C35 | C34 | H49 | 90.0° | 60.0° |
| C36 | C35 | C34 | H50 | 90.0° | 60.0° |
| C36 | C35 | H51 | H52 | 90.0° | 120.0° |
| C35 | C36 | C37 | H54 | 90.0° | 54.9° |
| C35 | C36 | C37 | H55 | 90.0° | 65.1° |
| C35 | C36 | O6 | H57 | 90.0° | 60.0° |
| C36 | C37 | O5 | H54 | 90.0° | 120.0° |
| C36 | C37 | O5 | H55 | 90.0° | 119.9° |
| C37 | C36 | O6 | H53 | 90.0° | 120.0° |
| C37 | C36 | C35 | H51 | 90.0° | 54.9° |
| C37 | C36 | C35 | H52 | 90.0° | 65.0° |
| C36 | C37 | H54 | H55 | 90.0° | 119.9° |
| C36 | C37 | O5 | H56 | 90.0° | 179.9° |
| C37 | C36 | O6 | H57 | 90.0° | 60.1° |
| O5 | C37 | C36 | O6 | 90.0° | 65.0° |
| O5 | C37 | C36 | H53 | 90.0° | 55.1° |
| O5 | C37 | H54 | H55 | 90.0° | 120.0° |
| O6 | C36 | C35 | H51 | 90.0° | 175.0° |
| O6 | C36 | C35 | H52 | 90.0° | 55.1° |
| O6 | C36 | C37 | H54 | 90.0° | 175.0° |
| O6 | C36 | C37 | H55 | 90.0° | 55.0° |
| H49 | C34 | C35 | H51 | 90.0° | 179.9° |
| H49 | C34 | C35 | H52 | 90.0° | 60.0° |
| H50 | C34 | C35 | H51 | 90.0° | 60.1° |
| H50 | C34 | C35 | H52 | 90.0° | 180.0° |
| H51 | C35 | C36 | H53 | 90.0° | 65.0° |
| H52 | C35 | C36 | H53 | 90.0° | 175.1° |
| H53 | C36 | C37 | H54 | 90.0° | 65.0° |
| H53 | C36 | C37 | H55 | 90.0° | 175.0° |
| H53 | C36 | O6 | H57 | 90.0° | 180.0° |
| H54 | C37 | O5 | H56 | 90.0° | 60.0° |
| H55 | C37 | O5 | H56 | 90.0° | 60.1° |
| C38 | N6 | H58 | C14 | 180.0° | 180.0° |
| N6 | C38 | C39 | C40 | 124.7° | 120.0° |
| N6 | C38 | C39 | H59 | 116.5° | 120.0° |
| N6 | C38 | C40 | H59 | 115.0° | 119.9° |
| N6 | C38 | C39 | O7 | 5.8° | 0.0° |
| N6 | C38 | C40 | O8 | 62.4° | 65.1° |
| N6 | C38 | C40 | H60 | 177.6° | 175.0° |
| N6 | C38 | C40 | H61 | 57.6° | 55.0° |
| N6 | C38 | C39 | N7 | 174.0° | 180.0° |
| H58 | N6 | C38 | C39 | 107.3° | 25.0° |
| H58 | N6 | C38 | C40 | 22.1° | 95.0° |
| H58 | N6 | C38 | H59 | 136.6° | 145.0° |
| C39 | C38 | C40 | H59 | 119.0° | 120.1° |
| C38 | C39 | O7 | N7 | 179.9° | 180.0° |
| C39 | C38 | C40 | O8 | 63.6° | 55.0° |
| C39 | C38 | C40 | H60 | 56.4° | 65.0° |
| C39 | C38 | C40 | H61 | 176.4° | 175.0° |
| C38 | C39 | N7 | C41 | 179.1° | 180.0° |
| C38 | C39 | N7 | H63 | 0.8° | 0.0° |
| C39 | C38 | N6 | C14 | 72.7° | 155.0° |
| C40 | C38 | C39 | O7 | 118.9° | 120.0° |
| C38 | C40 | O8 | H60 | 120.0° | 119.9° |
| C38 | C40 | O8 | H61 | 120.0° | 120.0° |
| C38 | C40 | H60 | H61 | 119.9° | 120.0° |
| C38 | C40 | O8 | H62 | 180.0° | 180.0° |
| C40 | C38 | N6 | C14 | 157.9° | 85.0° |
| C40 | C38 | C39 | N7 | 61.3° | 60.0° |
| H59 | C38 | C39 | O7 | 122.3° | 120.0° |
| H59 | C38 | C40 | O8 | 177.4° | 175.0° |
| H59 | C38 | C40 | H60 | 62.6° | 55.1° |
| H59 | C38 | C40 | H61 | 57.4° | 65.0° |
| H59 | C38 | N6 | C14 | 43.4° | 35.0° |
| H59 | C38 | C39 | N7 | 57.5° | 60.0° |
| O7 | C39 | N7 | C41 | 0.7° | 0.0° |
| O7 | C39 | N7 | H63 | 179.3° | 180.0° |
| O8 | C40 | H60 | H61 | 120.0° | 120.0° |
| H60 | C40 | O8 | H62 | 60.0° | 60.0° |
| H61 | C40 | O8 | H62 | 60.0° | 60.0° |
| C41 | N7 | H63 | C39 | 180.0° | 180.0° |
| N7 | C41 | C42 | C44 | 130.6° | 120.0° |
| N7 | C41 | C42 | H64 | 114.3° | 120.0° |
| N7 | C41 | C44 | H64 | 120.6° | 119.9° |
| N7 | C41 | C42 | C43 | 169.0° | 55.0° |
| N7 | C41 | C42 | O9 | 51.4° | 65.0° |
| N7 | C41 | C42 | H65 | 69.5° | 175.0° |
| N7 | C41 | C44 | O13 | 46.1° | 0.1° |
| N7 | C41 | C44 | N8 | 134.0° | 180.0° |
| H63 | N7 | C41 | C42 | 4.5° | 25.0° |
| H63 | N7 | C41 | C44 | 121.2° | 95.0° |
| H63 | N7 | C41 | H64 | 118.3° | 145.0° |
| C42 | C41 | C44 | H64 | 114.8° | 120.0° |
| C41 | C42 | C43 | O9 | 120.6° | 120.0° |
| C41 | C42 | C43 | H65 | 121.5° | 120.1° |
| C41 | C42 | O9 | H65 | 120.0° | 120.1° |
| C41 | C42 | C43 | H66 | 180.0° | 60.0° |
| C41 | C42 | C43 | H67 | 60.0° | 180.0° |
| C41 | C42 | C43 | H68 | 60.0° | 60.0° |
| C41 | C42 | O9 | P1 | 112.3° | 120.0° |
| C42 | C41 | C44 | O13 | 78.5° | 120.0° |
| C42 | C41 | N7 | C39 | 175.5° | 155.0° |
| C42 | C41 | C44 | N8 | 101.4° | 59.9° |
| C44 | C41 | C42 | C43 | 60.4° | 175.0° |
| C44 | C41 | C42 | O9 | 178.0° | 55.0° |
| C44 | C41 | C42 | H65 | 61.1° | 65.0° |
| C41 | C44 | O13 | N8 | 179.9° | 179.9° |
| C41 | C44 | N8 | H71 | 179.9° | 0.1° |
| C41 | C44 | N8 | H72 | 0.1° | 180.0° |
| C44 | C41 | N7 | C39 | 58.8° | 85.0° |
| H64 | C41 | C42 | C43 | 54.7° | 65.0° |
| H64 | C41 | C42 | O9 | 62.9° | 175.0° |
| H64 | C41 | C42 | H65 | 176.2° | 55.0° |
| H64 | C41 | C44 | O13 | 166.7° | 120.0° |
| H64 | C41 | N7 | C39 | 61.7° | 35.0° |
| H64 | C41 | C44 | N8 | 13.4° | 60.1° |
| C43 | C42 | O9 | H65 | 117.0° | 120.0° |
| C42 | C43 | H66 | H67 | 120.0° | 120.0° |
| C42 | C43 | H66 | H68 | 120.0° | 119.9° |
| C42 | C43 | H67 | H68 | 120.0° | 119.9° |
| C43 | C42 | O9 | P1 | 124.7° | 120.0° |
| O9 | C42 | C43 | H66 | 59.4° | 60.0° |
| O9 | C42 | C43 | H67 | 179.4° | 60.0° |
| O9 | C42 | C43 | H68 | 60.6° | 180.0° |
| C42 | O9 | P1 | O10 | 65.0° | 55.0° |
| C42 | O9 | P1 | O11 | 176.1° | 175.0° |
| C42 | O9 | P1 | O12 | 57.9° | 65.0° |
| H65 | C42 | C43 | H66 | 58.5° | 180.0° |
| H65 | C42 | C43 | H67 | 61.5° | 59.9° |
| H65 | C42 | C43 | H68 | 178.5° | 60.1° |
| H65 | C42 | O9 | P1 | 7.7° | 0.0° |
| H66 | C43 | H67 | H68 | 120.0° | 120.1° |
| O9 | P1 | O10 | O11 | 111.0° | 120.0° |
| O9 | P1 | O10 | O12 | 119.4° | 120.0° |
| O9 | P1 | O11 | O12 | 115.6° | 120.0° |
| O9 | P1 | O11 | H69 | 113.8° | 180.0° |
| O9 | P1 | O12 | H70 | 118.2° | 60.0° |
| O10 | P1 | O11 | O12 | 130.6° | 120.0° |
| O10 | P1 | O11 | H69 | 0.0° | 60.0° |
| O10 | P1 | O12 | H70 | 0.0° | 180.0° |
| O11 | P1 | O12 | H70 | 130.3° | 60.0° |
| O12 | P1 | O11 | H69 | 130.6° | 60.0° |
| O13 | C44 | N8 | H71 | 0.0° | 180.0° |
| O13 | C44 | N8 | H72 | 180.0° | 0.1° |
| H71 | N8 | H72 | C44 | 180.0° | 179.9° |
