PRD_000970
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | O3 | sing | 1.43Å | 1.41Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| N3 | C10 | sing | 1.46Å | 1.49Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | O4 | doub | 1.21Å | 1.24Å | |
| C12 | S1 | sing | 1.81Å | 1.78Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| S1 | H22 | sing | 1.35Å | 1.30Å | |
| N4 | C13 | sing | 1.47Å | 1.48Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | O5 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | O6 | doub | 1.21Å | 1.24Å | |
| C17 | N5 | sing | 1.35Å | 1.33Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| N6 | C18 | sing | 1.46Å | 1.48Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | O7 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| N7 | C24 | sing | 1.46Å | 1.48Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | O8 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | H48 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | H49 | sing | 1.08Å | 1.08Å | |
| C32 | O9 | sing | 1.36Å | 1.37Å | |
| O9 | H50 | sing | 0.97Å | 0.95Å | |
| N8 | C33 | sing | 1.47Å | 1.46Å | |
| N8 | H51 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | C35 | sing | 1.53Å | 1.54Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | O10 | doub | 1.21Å | 1.24Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C35 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | H56 | sing | 1.09Å | 1.10Å | |
| C37 | O11 | doub | 1.21Å | 1.23Å | |
| C37 | N9 | sing | 1.35Å | 1.33Å | |
| N9 | H57 | sing | 0.97Å | 1.00Å | |
| N9 | H58 | sing | 0.97Å | 1.00Å | |
| N10 | C38 | sing | 1.47Å | 1.47Å | |
| N10 | H59 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | H60 | sing | 1.09Å | 1.10Å | |
| C39 | O12 | doub | 1.21Å | 1.24Å | |
| C39 | O13 | sing | 1.34Å | 33.89Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | H61 | sing | 1.09Å | 1.10Å | |
| C40 | H62 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C41 | H63 | sing | 1.09Å | 1.10Å | |
| C41 | H64 | sing | 1.09Å | 1.10Å | |
| C42 | N11 | sing | 1.47Å | 1.46Å | |
| C42 | H65 | sing | 1.09Å | 1.10Å | |
| C42 | H66 | sing | 1.09Å | 1.10Å | |
| N11 | C43 | sing | 1.37Å | 1.33Å | |
| N11 | H67 | sing | 0.97Å | 1.00Å | |
| C43 | N12 | sing | 1.33Å | 1.33Å | |
| C43 | N13 | doub | 1.33Å | 1.33Å | |
| N12 | H68 | sing | 0.97Å | 1.00Å | |
| N12 | H69 | sing | 0.97Å | 1.00Å | |
| N13 | H70 | sing | 0.97Å | 1.00Å | |
| N13 | H71 | sing | 0.97Å | 1.00Å | |
| O13 | H72 | sing | 0.97Å | 0.00Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C8 | N3 | sing | 1.35Å | 1.35Å | |
| C11 | N4 | sing | 1.35Å | 1.34Å | |
| C14 | N6 | sing | 1.35Å | 1.34Å | |
| C19 | N7 | sing | 1.35Å | 1.34Å | |
| C25 | N8 | sing | 1.35Å | 1.33Å | |
| C34 | N10 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 106.7° | 109.5° |
| N1 | C1 | C3 | 109.6° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 113.2° | 109.5° |
| C2 | C1 | H3 | 109.0° | 109.5° |
| C1 | C2 | O1 | 120.6° | 120.0° |
| C1 | C2 | N2 | 116.3° | 120.0° |
| C3 | C1 | H3 | 108.8° | 109.5° |
| C1 | C3 | C4 | 126.8° | 109.4° |
| C1 | C3 | H4 | 105.0° | 109.5° |
| C1 | C3 | H5 | 105.0° | 109.4° |
| O1 | C2 | N2 | 123.1° | 120.0° |
| C4 | C3 | H4 | 105.0° | 109.5° |
| C4 | C3 | H5 | 105.0° | 109.5° |
| C3 | C4 | C5 | 112.4° | 109.4° |
| C3 | C4 | C6 | 110.1° | 109.4° |
| C3 | C4 | H6 | 108.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C5 | C4 | C6 | 108.5° | 109.5° |
| C5 | C4 | H6 | 108.8° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.4° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C6 | C4 | H6 | 108.6° | 109.5° |
| C4 | C6 | H10 | 109.5° | 109.5° |
| C4 | C6 | H11 | 109.5° | 109.4° |
| C4 | C6 | H12 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H10 | C6 | H12 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| C7 | N2 | H13 | 118.8° | 120.1° |
| N2 | C7 | C8 | 117.5° | 109.4° |
| N2 | C7 | C9 | 108.1° | 109.5° |
| N2 | C7 | H14 | 108.4° | 109.5° |
| C7 | N2 | C2 | 122.5° | 120.0° |
| H13 | N2 | C2 | 118.8° | 120.0° |
| C8 | C7 | C9 | 107.1° | 109.5° |
| C8 | C7 | H14 | 107.8° | 109.5° |
| C7 | C8 | O2 | 119.8° | 120.0° |
| C7 | C8 | N3 | 115.7° | 120.0° |
| C9 | C7 | H14 | 107.7° | 109.5° |
| C7 | C9 | O3 | 111.6° | 109.5° |
| C7 | C9 | H15 | 108.9° | 109.5° |
| C7 | C9 | H16 | 108.9° | 109.5° |
| O2 | C8 | N3 | 124.5° | 120.0° |
| O3 | C9 | H15 | 108.9° | 109.5° |
| O3 | C9 | H16 | 108.9° | 109.4° |
| C9 | O3 | H17 | 109.5° | 114.0° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| C10 | N3 | H18 | 117.9° | 120.0° |
| N3 | C10 | C11 | 123.5° | 109.5° |
| N3 | C10 | C12 | 113.7° | 109.4° |
| N3 | C10 | H19 | 102.0° | 109.5° |
| C10 | N3 | C8 | 124.2° | 120.0° |
| H18 | N3 | C8 | 117.9° | 120.0° |
| C11 | C10 | C12 | 110.7° | 109.5° |
| C11 | C10 | H19 | 101.5° | 109.5° |
| C10 | C11 | O4 | 122.6° | 120.0° |
| C10 | C11 | N4 | 112.6° | 120.0° |
| C12 | C10 | H19 | 101.7° | 109.4° |
| C10 | C12 | S1 | 111.3° | 109.5° |
| C10 | C12 | H20 | 109.0° | 109.5° |
| C10 | C12 | H21 | 109.0° | 109.5° |
| O4 | C11 | N4 | 124.8° | 120.0° |
| S1 | C12 | H20 | 109.0° | 109.5° |
| S1 | C12 | H21 | 109.0° | 109.4° |
| C12 | S1 | H22 | 102.0° | 103.0° |
| H20 | C12 | H21 | 109.5° | 109.4° |
| C13 | N4 | H23 | 116.2° | 120.1° |
| N4 | C13 | C14 | 121.9° | 109.4° |
| N4 | C13 | C15 | 113.0° | 109.5° |
| N4 | C13 | H24 | 103.5° | 109.5° |
| C13 | N4 | C11 | 127.6° | 119.9° |
| H23 | N4 | C11 | 116.2° | 120.0° |
| C14 | C13 | C15 | 110.0° | 109.4° |
| C14 | C13 | H24 | 102.9° | 109.5° |
| C13 | C14 | O5 | 120.9° | 120.0° |
| C13 | C14 | N6 | 114.5° | 120.0° |
| C15 | C13 | H24 | 103.0° | 109.5° |
| C13 | C15 | C16 | 111.7° | 109.4° |
| C13 | C15 | H25 | 108.9° | 109.5° |
| C13 | C15 | H26 | 108.9° | 109.5° |
| O5 | C14 | N6 | 124.5° | 120.0° |
| C16 | C15 | H25 | 108.9° | 109.5° |
| C16 | C15 | H26 | 108.9° | 109.5° |
| C15 | C16 | C17 | 113.6° | 109.4° |
| C15 | C16 | H27 | 108.4° | 109.5° |
| C15 | C16 | H28 | 108.5° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.4° |
| C17 | C16 | H27 | 108.4° | 109.5° |
| C17 | C16 | H28 | 108.4° | 109.5° |
| C16 | C17 | O6 | 121.1° | 120.1° |
| C16 | C17 | N5 | 116.3° | 120.0° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| O6 | C17 | N5 | 122.6° | 119.9° |
| C17 | N5 | H29 | 120.0° | 119.9° |
| C17 | N5 | H30 | 120.0° | 120.1° |
| H29 | N5 | H30 | 120.0° | 120.0° |
| C18 | N6 | H31 | 116.6° | 120.0° |
| N6 | C18 | C19 | 123.9° | 109.5° |
| N6 | C18 | C20 | 110.8° | 109.4° |
| N6 | C18 | H32 | 103.1° | 109.5° |
| C18 | N6 | C14 | 126.8° | 120.0° |
| H31 | N6 | C14 | 116.6° | 120.0° |
| C19 | C18 | C20 | 110.9° | 109.5° |
| C19 | C18 | H32 | 102.6° | 109.5° |
| C18 | C19 | O7 | 122.0° | 119.9° |
| C18 | C19 | N7 | 113.4° | 120.0° |
| C20 | C18 | H32 | 102.7° | 109.5° |
| C18 | C20 | C21 | 119.1° | 109.5° |
| C18 | C20 | H33 | 107.0° | 109.5° |
| C18 | C20 | H34 | 107.0° | 109.5° |
| O7 | C19 | N7 | 124.5° | 120.0° |
| C21 | C20 | H33 | 107.0° | 109.4° |
| C21 | C20 | H34 | 107.0° | 109.5° |
| C20 | C21 | C22 | 112.8° | 109.5° |
| C20 | C21 | C23 | 114.0° | 109.4° |
| C20 | C21 | H35 | 106.1° | 109.5° |
| H33 | C20 | H34 | 109.5° | 109.4° |
| C22 | C21 | C23 | 110.9° | 109.5° |
| C22 | C21 | H35 | 106.2° | 109.5° |
| C21 | C22 | H36 | 109.5° | 109.5° |
| C21 | C22 | H37 | 109.5° | 109.5° |
| C21 | C22 | H38 | 109.4° | 109.5° |
| C23 | C21 | H35 | 106.2° | 109.5° |
| C21 | C23 | H39 | 109.5° | 109.5° |
| C21 | C23 | H40 | 109.5° | 109.5° |
| C21 | C23 | H41 | 109.5° | 109.5° |
| H36 | C22 | H37 | 109.5° | 109.5° |
| H36 | C22 | H38 | 109.5° | 109.4° |
| H37 | C22 | H38 | 109.5° | 109.5° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| H39 | C23 | H41 | 109.5° | 109.5° |
| H40 | C23 | H41 | 109.4° | 109.5° |
| C24 | N7 | H42 | 116.7° | 120.0° |
| N7 | C24 | C25 | 118.9° | 109.5° |
| N7 | C24 | C26 | 110.5° | 109.5° |
| N7 | C24 | H43 | 105.3° | 109.4° |
| C24 | N7 | C19 | 126.5° | 120.0° |
| H42 | N7 | C19 | 116.7° | 120.0° |
| C25 | C24 | C26 | 111.4° | 109.5° |
| C25 | C24 | H43 | 104.8° | 109.4° |
| C24 | C25 | O8 | 119.7° | 120.0° |
| C24 | C25 | N8 | 118.0° | 120.0° |
| C26 | C24 | H43 | 104.6° | 109.4° |
| C24 | C26 | C27 | 115.8° | 109.5° |
| C24 | C26 | H44 | 107.9° | 109.4° |
| C24 | C26 | H45 | 107.9° | 109.5° |
| O8 | C25 | N8 | 122.4° | 119.9° |
| C27 | C26 | H44 | 107.8° | 109.5° |
| C27 | C26 | H45 | 107.8° | 109.5° |
| C26 | C27 | C28 | 120.6° | 120.0° |
| C26 | C27 | C29 | 121.3° | 119.9° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| C28 | C27 | C29 | 118.1° | 120.1° |
| C27 | C28 | C30 | 121.3° | 120.0° |
| C27 | C28 | H46 | 119.4° | 120.0° |
| C27 | C29 | C31 | 121.1° | 120.0° |
| C27 | C29 | H47 | 119.4° | 120.0° |
| C30 | C28 | H46 | 119.4° | 119.9° |
| C28 | C30 | C32 | 119.4° | 120.0° |
| C28 | C30 | H48 | 120.3° | 120.0° |
| C31 | C29 | H47 | 119.5° | 119.9° |
| C29 | C31 | C32 | 119.5° | 119.9° |
| C29 | C31 | H49 | 120.2° | 120.0° |
| C32 | C30 | H48 | 120.3° | 120.0° |
| C30 | C32 | C31 | 120.6° | 119.9° |
| C30 | C32 | O9 | 119.4° | 120.0° |
| C32 | C31 | H49 | 120.3° | 120.1° |
| C31 | C32 | O9 | 120.0° | 120.1° |
| C32 | O9 | H50 | 109.5° | 114.0° |
| C33 | N8 | H51 | 120.2° | 120.0° |
| N8 | C33 | C34 | 108.1° | 109.5° |
| N8 | C33 | C35 | 112.0° | 109.5° |
| N8 | C33 | H52 | 108.7° | 109.5° |
| C33 | N8 | C25 | 119.6° | 120.0° |
| H51 | N8 | C25 | 120.2° | 120.0° |
| C34 | C33 | C35 | 112.4° | 109.5° |
| C34 | C33 | H52 | 107.8° | 109.5° |
| C33 | C34 | O10 | 120.9° | 120.0° |
| C33 | C34 | N10 | 115.4° | 120.0° |
| C35 | C33 | H52 | 107.7° | 109.5° |
| C33 | C35 | C36 | 115.0° | 109.5° |
| C33 | C35 | H53 | 108.1° | 109.5° |
| C33 | C35 | H54 | 108.1° | 109.5° |
| O10 | C34 | N10 | 123.7° | 120.0° |
| C36 | C35 | H53 | 108.1° | 109.4° |
| C36 | C35 | H54 | 108.1° | 109.5° |
| C35 | C36 | C37 | 113.8° | 109.5° |
| C35 | C36 | H55 | 108.4° | 109.5° |
| C35 | C36 | H56 | 108.4° | 109.5° |
| H53 | C35 | H54 | 109.5° | 109.5° |
| C37 | C36 | H55 | 108.4° | 109.5° |
| C37 | C36 | H56 | 108.4° | 109.5° |
| C36 | C37 | O11 | 120.7° | 120.0° |
| C36 | C37 | N9 | 116.7° | 120.0° |
| H55 | C36 | H56 | 109.5° | 109.5° |
| O11 | C37 | N9 | 122.6° | 120.0° |
| C37 | N9 | H57 | 120.0° | 120.0° |
| C37 | N9 | H58 | 120.0° | 120.0° |
| H57 | N9 | H58 | 120.0° | 120.0° |
| C38 | N10 | H59 | 118.2° | 120.0° |
| N10 | C38 | C39 | 111.8° | 109.5° |
| N10 | C38 | C40 | 110.6° | 109.4° |
| N10 | C38 | H60 | 108.3° | 109.5° |
| C38 | N10 | C34 | 123.6° | 120.0° |
| H59 | N10 | C34 | 118.2° | 120.0° |
| C39 | C38 | C40 | 110.8° | 109.5° |
| C39 | C38 | H60 | 107.6° | 109.5° |
| C38 | C39 | O12 | 121.5° | 120.0° |
| C38 | C39 | O13 | 43.2° | 120.0° |
| C40 | C38 | H60 | 107.6° | 109.5° |
| C38 | C40 | C41 | 115.0° | 109.4° |
| C38 | C40 | H61 | 108.1° | 109.5° |
| C38 | C40 | H62 | 108.1° | 109.4° |
| O12 | C39 | O13 | 163.9° | 120.0° |
| C39 | O13 | H72 | 90.0° | 117.0° |
| C41 | C40 | H61 | 108.1° | 109.5° |
| C41 | C40 | H62 | 108.1° | 109.5° |
| C40 | C41 | C42 | 111.3° | 109.4° |
| C40 | C41 | H63 | 109.0° | 109.5° |
| C40 | C41 | H64 | 109.0° | 109.5° |
| H61 | C40 | H62 | 109.5° | 109.5° |
| C42 | C41 | H63 | 109.0° | 109.5° |
| C42 | C41 | H64 | 109.0° | 109.5° |
| C41 | C42 | N11 | 112.6° | 109.5° |
| C41 | C42 | H65 | 108.7° | 109.5° |
| C41 | C42 | H66 | 108.7° | 109.5° |
| H63 | C41 | H64 | 109.4° | 109.5° |
| N11 | C42 | H65 | 108.7° | 109.5° |
| N11 | C42 | H66 | 108.7° | 109.5° |
| C42 | N11 | C43 | 124.4° | 120.0° |
| C42 | N11 | H67 | 117.8° | 120.0° |
| H65 | C42 | H66 | 109.5° | 109.5° |
| C43 | N11 | H67 | 117.8° | 120.0° |
| N11 | C43 | N12 | 120.6° | 120.0° |
| N11 | C43 | N13 | 119.8° | 120.0° |
| N12 | C43 | N13 | 119.6° | 120.0° |
| C43 | N12 | H68 | 120.0° | 120.0° |
| C43 | N12 | H69 | 120.0° | 120.1° |
| C43 | N13 | H70 | 120.0° | 120.0° |
| C43 | N13 | H71 | 120.0° | 120.0° |
| H68 | N12 | H69 | 120.0° | 119.9° |
| H70 | N13 | H71 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 120.7° | 120.0° |
| N1 | C1 | C2 | H3 | 118.2° | 120.0° |
| N1 | C1 | C3 | H3 | 119.8° | 120.0° |
| N1 | C1 | C2 | O1 | 117.0° | 20.0° |
| N1 | C1 | C3 | C4 | 155.5° | 65.0° |
| N1 | C1 | C3 | H4 | 82.2° | 55.0° |
| N1 | C1 | C3 | H5 | 33.2° | 175.0° |
| N1 | C1 | C2 | N2 | 64.2° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 63.9° |
| H1 | N1 | C1 | C3 | 57.1° | 176.1° |
| H1 | N1 | C1 | H3 | 62.2° | 56.1° |
| H2 | N1 | C1 | C2 | 60.0° | 60.0° |
| H2 | N1 | C1 | C3 | 177.1° | 60.0° |
| H2 | N1 | C1 | H3 | 57.8° | 179.9° |
| C2 | C1 | C3 | H3 | 121.3° | 120.1° |
| C1 | C2 | O1 | N2 | 178.7° | 179.9° |
| C2 | C1 | C3 | C4 | 36.5° | 175.0° |
| C2 | C1 | C3 | H4 | 158.8° | 65.0° |
| C2 | C1 | C3 | H5 | 85.8° | 55.1° |
| C1 | C2 | N2 | C7 | 153.9° | 180.0° |
| C1 | C2 | N2 | H13 | 26.2° | 0.1° |
| C3 | C1 | C2 | O1 | 3.6° | 100.0° |
| C1 | C3 | C4 | H4 | 122.3° | 120.0° |
| C1 | C3 | C4 | H5 | 122.3° | 120.0° |
| C1 | C3 | H4 | H5 | 112.2° | 120.0° |
| C1 | C3 | C4 | C5 | 102.3° | 175.0° |
| C1 | C3 | C4 | C6 | 136.6° | 65.0° |
| C1 | C3 | C4 | H6 | 18.0° | 55.0° |
| C3 | C1 | C2 | N2 | 175.2° | 80.1° |
| H3 | C1 | C2 | O1 | 124.8° | 140.0° |
| H3 | C1 | C3 | C4 | 84.8° | 55.0° |
| H3 | C1 | C3 | H4 | 37.6° | 175.0° |
| H3 | C1 | C3 | H5 | 152.9° | 65.0° |
| H3 | C1 | C2 | N2 | 54.0° | 40.0° |
| O1 | C2 | N2 | C7 | 27.4° | 0.1° |
| O1 | C2 | N2 | H13 | 152.6° | 180.0° |
| C4 | C3 | H4 | H5 | 112.3° | 120.0° |
| C3 | C4 | C5 | C6 | 122.0° | 120.0° |
| C3 | C4 | C5 | H6 | 120.1° | 120.0° |
| C3 | C4 | C6 | H6 | 118.5° | 120.0° |
| C3 | C4 | C5 | H7 | 180.0° | 60.0° |
| C3 | C4 | C5 | H8 | 60.0° | 180.0° |
| C3 | C4 | C5 | H9 | 60.0° | 60.0° |
| C3 | C4 | C6 | H10 | 180.0° | 60.0° |
| C3 | C4 | C6 | H11 | 60.0° | 180.0° |
| C3 | C4 | C6 | H12 | 60.0° | 60.0° |
| H4 | C3 | C4 | C5 | 20.0° | 55.0° |
| H4 | C3 | C4 | C6 | 101.1° | 175.0° |
| H4 | C3 | C4 | H6 | 140.3° | 65.0° |
| H5 | C3 | C4 | C5 | 135.4° | 65.0° |
| H5 | C3 | C4 | C6 | 14.3° | 55.0° |
| H5 | C3 | C4 | H6 | 104.3° | 175.0° |
| C5 | C4 | C6 | H6 | 118.1° | 120.1° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C5 | C4 | C6 | H10 | 56.6° | 180.0° |
| C5 | C4 | C6 | H11 | 63.4° | 60.0° |
| C5 | C4 | C6 | H12 | 176.6° | 59.9° |
| C6 | C4 | C5 | H7 | 58.0° | 60.0° |
| C6 | C4 | C5 | H8 | 178.0° | 60.0° |
| C6 | C4 | C5 | H9 | 62.0° | 180.0° |
| C4 | C6 | H10 | H11 | 120.0° | 120.0° |
| C4 | C6 | H10 | H12 | 120.0° | 120.0° |
| C4 | C6 | H11 | H12 | 120.0° | 120.0° |
| H6 | C4 | C5 | H7 | 59.9° | 180.0° |
| H6 | C4 | C5 | H8 | 60.1° | 60.0° |
| H6 | C4 | C5 | H9 | 179.9° | 60.0° |
| H6 | C4 | C6 | H10 | 61.4° | 60.0° |
| H6 | C4 | C6 | H11 | 178.5° | 60.0° |
| H6 | C4 | C6 | H12 | 58.5° | NaN° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| H10 | C6 | H11 | H12 | 120.0° | 120.0° |
| C7 | N2 | H13 | C2 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 121.7° | 120.0° |
| N2 | C7 | C8 | H14 | 122.7° | 120.0° |
| N2 | C7 | C9 | H14 | 116.9° | 120.0° |
| N2 | C7 | C8 | O2 | 5.5° | 0.0° |
| N2 | C7 | C9 | O3 | 50.4° | 64.9° |
| N2 | C7 | C9 | H15 | 170.7° | 175.0° |
| N2 | C7 | C9 | H16 | 69.9° | 55.0° |
| N2 | C7 | C8 | N3 | 174.9° | 180.0° |
| H13 | N2 | C7 | C8 | 33.5° | 25.0° |
| H13 | N2 | C7 | C9 | 87.7° | 95.0° |
| H13 | N2 | C7 | H14 | 155.9° | 145.0° |
| C8 | C7 | C9 | H14 | 115.7° | 120.0° |
| C7 | C8 | O2 | N3 | 179.6° | 180.0° |
| C8 | C7 | C9 | O3 | 77.0° | 55.0° |
| C8 | C7 | C9 | H15 | 43.3° | 65.0° |
| C8 | C7 | C9 | H16 | 162.7° | 175.0° |
| C7 | C8 | N3 | C10 | 150.8° | 180.0° |
| C7 | C8 | N3 | H18 | 29.2° | 0.0° |
| C8 | C7 | N2 | C2 | 146.5° | 155.0° |
| C9 | C7 | C8 | O2 | 116.2° | 120.0° |
| C7 | C9 | O3 | H15 | 120.3° | 120.1° |
| C7 | C9 | O3 | H16 | 120.3° | 120.0° |
| C7 | C9 | H15 | H16 | 119.0° | 120.0° |
| C7 | C9 | O3 | H17 | 180.0° | 180.0° |
| C9 | C7 | N2 | C2 | 92.3° | 85.1° |
| C9 | C7 | C8 | N3 | 63.4° | 60.0° |
| H14 | C7 | C8 | O2 | 128.2° | 120.0° |
| H14 | C7 | C9 | O3 | 167.3° | 175.0° |
| H14 | C7 | C9 | H15 | 72.4° | 55.0° |
| H14 | C7 | C9 | H16 | 47.0° | 65.0° |
| H14 | C7 | N2 | C2 | 24.1° | 34.9° |
| H14 | C7 | C8 | N3 | 52.2° | 60.0° |
| O2 | C8 | N3 | C10 | 28.8° | 0.0° |
| O2 | C8 | N3 | H18 | 151.2° | 179.9° |
| O3 | C9 | H15 | H16 | 119.0° | 119.9° |
| H15 | C9 | O3 | H17 | 59.7° | 60.0° |
| H16 | C9 | O3 | H17 | 59.7° | 60.0° |
| C10 | N3 | H18 | C8 | 180.0° | 179.9° |
| N3 | C10 | C11 | C12 | 139.9° | 119.9° |
| N3 | C10 | C11 | H19 | 112.8° | 120.1° |
| N3 | C10 | C12 | H19 | 108.8° | 120.0° |
| N3 | C10 | C11 | O4 | 31.5° | 0.1° |
| N3 | C10 | C12 | S1 | 68.2° | 60.0° |
| N3 | C10 | C12 | H20 | 52.1° | 60.0° |
| N3 | C10 | C12 | H21 | 171.6° | 180.0° |
| N3 | C10 | C11 | N4 | 146.8° | 180.0° |
| H18 | N3 | C10 | C11 | 29.7° | 24.9° |
| H18 | N3 | C10 | C12 | 168.5° | 95.1° |
| H18 | N3 | C10 | H19 | 82.9° | 145.0° |
| C11 | C10 | C12 | H19 | 107.1° | 120.0° |
| C10 | C11 | O4 | N4 | 178.0° | 179.9° |
| C11 | C10 | C12 | S1 | 147.8° | 180.0° |
| C11 | C10 | C12 | H20 | 91.9° | 60.0° |
| C11 | C10 | C12 | H21 | 27.5° | 60.0° |
| C10 | C11 | N4 | C13 | 174.9° | 180.0° |
| C10 | C11 | N4 | H23 | 5.1° | 0.0° |
| C11 | C10 | N3 | C8 | 150.3° | 155.0° |
| C12 | C10 | C11 | O4 | 108.4° | 120.0° |
| C10 | C12 | S1 | H20 | 120.3° | 120.0° |
| C10 | C12 | S1 | H21 | 120.3° | 120.0° |
| C10 | C12 | H20 | H21 | 119.2° | 120.0° |
| C10 | C12 | S1 | H22 | 77.1° | 180.0° |
| C12 | C10 | N3 | C8 | 11.5° | 85.0° |
| C12 | C10 | C11 | N4 | 73.3° | 60.0° |
| H19 | C10 | C11 | O4 | 144.3° | 120.0° |
| H19 | C10 | C12 | S1 | 40.7° | 60.0° |
| H19 | C10 | C12 | H20 | 160.9° | 180.0° |
| H19 | C10 | C12 | H21 | 79.6° | 60.0° |
| H19 | C10 | N3 | C8 | 97.1° | 34.9° |
| H19 | C10 | C11 | N4 | 33.9° | 59.9° |
| O4 | C11 | N4 | C13 | 6.9° | 0.0° |
| O4 | C11 | N4 | H23 | 173.1° | 180.0° |
| S1 | C12 | H20 | H21 | 119.2° | 119.9° |
| H20 | C12 | S1 | H22 | 43.1° | 60.0° |
| H21 | C12 | S1 | H22 | 162.6° | 60.0° |
| C13 | N4 | H23 | C11 | 180.0° | 180.0° |
| N4 | C13 | C14 | C15 | 135.7° | 120.0° |
| N4 | C13 | C14 | H24 | 115.1° | 120.0° |
| N4 | C13 | C15 | H24 | 110.9° | 120.1° |
| N4 | C13 | C14 | O5 | 67.6° | 0.0° |
| N4 | C13 | C15 | C16 | 150.6° | 65.1° |
| N4 | C13 | C15 | H25 | 30.2° | 54.9° |
| N4 | C13 | C15 | H26 | 89.1° | 174.9° |
| N4 | C13 | C14 | N6 | 115.9° | 180.0° |
| H23 | N4 | C13 | C14 | 98.2° | 25.0° |
| H23 | N4 | C13 | C15 | 127.3° | 94.9° |
| H23 | N4 | C13 | H24 | 16.6° | 145.0° |
| C14 | C13 | C15 | H24 | 109.2° | 120.0° |
| C13 | C14 | O5 | N6 | 176.2° | 180.0° |
| C14 | C13 | C15 | C16 | 69.6° | 175.0° |
| C14 | C13 | C15 | H25 | 170.1° | 65.0° |
| C14 | C13 | C15 | H26 | 50.7° | 55.0° |
| C13 | C14 | N6 | C18 | 163.5° | 179.9° |
| C13 | C14 | N6 | H31 | 16.5° | 0.1° |
| C14 | C13 | N4 | C11 | 81.8° | 155.0° |
| C15 | C13 | C14 | O5 | 68.1° | 119.9° |
| C13 | C15 | C16 | H25 | 120.3° | 120.0° |
| C13 | C15 | C16 | H26 | 120.3° | 120.0° |
| C13 | C15 | H25 | H26 | 119.0° | 120.0° |
| C13 | C15 | C16 | C17 | 33.8° | 180.0° |
| C13 | C15 | C16 | H27 | 154.4° | 60.0° |
| C13 | C15 | C16 | H28 | 86.8° | 60.0° |
| C15 | C13 | N4 | C11 | 52.7° | 85.1° |
| C15 | C13 | C14 | N6 | 108.4° | 60.0° |
| H24 | C13 | C14 | O5 | 177.3° | 120.0° |
| H24 | C13 | C15 | C16 | 39.6° | 55.0° |
| H24 | C13 | C15 | H25 | 80.7° | 175.0° |
| H24 | C13 | C15 | H26 | 159.9° | 65.0° |
| H24 | C13 | N4 | C11 | 163.4° | 35.0° |
| H24 | C13 | C14 | N6 | 0.8° | 60.0° |
| O5 | C14 | N6 | C18 | 20.1° | 0.0° |
| O5 | C14 | N6 | H31 | 159.9° | 179.9° |
| C16 | C15 | H25 | H26 | 118.9° | 120.0° |
| C15 | C16 | C17 | H27 | 120.6° | 120.0° |
| C15 | C16 | C17 | H28 | 120.6° | 120.0° |
| C15 | C16 | H27 | H28 | 118.1° | 120.0° |
| C15 | C16 | C17 | O6 | 100.0° | 0.0° |
| C15 | C16 | C17 | N5 | 79.8° | 180.0° |
| H25 | C15 | C16 | C17 | 86.5° | 60.0° |
| H25 | C15 | C16 | H27 | 34.1° | 180.0° |
| H25 | C15 | C16 | H28 | 152.9° | 60.0° |
| H26 | C15 | C16 | C17 | 154.1° | 60.0° |
| H26 | C15 | C16 | H27 | 85.3° | 60.0° |
| H26 | C15 | C16 | H28 | 33.5° | 180.0° |
| C17 | C16 | H27 | H28 | 118.1° | 120.1° |
| C16 | C17 | O6 | N5 | 179.8° | 180.0° |
| C16 | C17 | N5 | H29 | 179.8° | 0.0° |
| C16 | C17 | N5 | H30 | 0.1° | 180.0° |
| H27 | C16 | C17 | O6 | 139.4° | 120.0° |
| H27 | C16 | C17 | N5 | 40.8° | 60.1° |
| H28 | C16 | C17 | O6 | 20.6° | 120.0° |
| H28 | C16 | C17 | N5 | 159.5° | 60.0° |
| O6 | C17 | N5 | H29 | 0.0° | 180.0° |
| O6 | C17 | N5 | H30 | 180.0° | 0.0° |
| C17 | N5 | H29 | H30 | 179.9° | 180.0° |
| C18 | N6 | H31 | C14 | 180.0° | 179.9° |
| N6 | C18 | C19 | C20 | 135.5° | 119.9° |
| N6 | C18 | C19 | H32 | 115.5° | 120.1° |
| N6 | C18 | C20 | H32 | 109.5° | 120.0° |
| N6 | C18 | C19 | O7 | 29.3° | 0.0° |
| N6 | C18 | C20 | C21 | 99.0° | 65.0° |
| N6 | C18 | C20 | H33 | 22.5° | 55.0° |
| N6 | C18 | C20 | H34 | 139.7° | 175.0° |
| N6 | C18 | C19 | N7 | 153.8° | 179.9° |
| H31 | N6 | C18 | C19 | 168.2° | 24.9° |
| H31 | N6 | C18 | C20 | 32.7° | 95.1° |
| H31 | N6 | C18 | H32 | 76.5° | 145.0° |
| C19 | C18 | C20 | H32 | 109.0° | 120.0° |
| C18 | C19 | O7 | N7 | 176.6° | 179.9° |
| C19 | C18 | C20 | C21 | 119.5° | 175.0° |
| C19 | C18 | C20 | H33 | 119.1° | 65.0° |
| C19 | C18 | C20 | H34 | 1.8° | 55.0° |
| C18 | C19 | N7 | C24 | 163.0° | 180.0° |
| C18 | C19 | N7 | H42 | 17.0° | 0.0° |
| C19 | C18 | N6 | C14 | 11.8° | 155.0° |
| C20 | C18 | C19 | O7 | 106.2° | 120.0° |
| C18 | C20 | C21 | H33 | 121.4° | 120.0° |
| C18 | C20 | C21 | H34 | 121.4° | 120.0° |
| C18 | C20 | H33 | H34 | 115.6° | 120.0° |
| C18 | C20 | C21 | C22 | 79.6° | 175.0° |
| C18 | C20 | C21 | C23 | 48.0° | 65.0° |
| C18 | C20 | C21 | H35 | 164.5° | 55.0° |
| C20 | C18 | N6 | C14 | 147.3° | 85.0° |
| C20 | C18 | C19 | N7 | 70.7° | 60.0° |
| H32 | C18 | C19 | O7 | 144.8° | 120.1° |
| H32 | C18 | C20 | C21 | 10.6° | 55.0° |
| H32 | C18 | C20 | H33 | 132.0° | 175.0° |
| H32 | C18 | C20 | H34 | 110.8° | 65.0° |
| H32 | C18 | N6 | C14 | 103.5° | 34.9° |
| H32 | C18 | C19 | N7 | 38.3° | 60.0° |
| O7 | C19 | N7 | C24 | 20.2° | 0.1° |
| O7 | C19 | N7 | H42 | 159.9° | 180.0° |
| C21 | C20 | H33 | H34 | 115.6° | 120.0° |
| C20 | C21 | C22 | C23 | 129.2° | 120.0° |
| C20 | C21 | C22 | H35 | 115.8° | 120.0° |
| C20 | C21 | C23 | H35 | 116.4° | 120.0° |
| C20 | C21 | C22 | H36 | 180.0° | 60.0° |
| C20 | C21 | C22 | H37 | 60.0° | 180.0° |
| C20 | C21 | C22 | H38 | 60.0° | 60.0° |
| C20 | C21 | C23 | H39 | 180.0° | 60.0° |
| C20 | C21 | C23 | H40 | 60.0° | 60.0° |
| C20 | C21 | C23 | H41 | 60.0° | 180.0° |
| H33 | C20 | C21 | C22 | 159.0° | 55.0° |
| H33 | C20 | C21 | C23 | 73.4° | 175.0° |
| H33 | C20 | C21 | H35 | 43.1° | 65.0° |
| H34 | C20 | C21 | C22 | 41.7° | 65.0° |
| H34 | C20 | C21 | C23 | 169.3° | 55.0° |
| H34 | C20 | C21 | H35 | 74.1° | 175.0° |
| C22 | C21 | C23 | H35 | 115.0° | 120.0° |
| C21 | C22 | H36 | H37 | 120.0° | 120.0° |
| C21 | C22 | H36 | H38 | 120.0° | 120.0° |
| C21 | C22 | H37 | H38 | 120.0° | 120.0° |
| C22 | C21 | C23 | H39 | 51.4° | 60.0° |
| C22 | C21 | C23 | H40 | 68.6° | 180.0° |
| C22 | C21 | C23 | H41 | 171.4° | 60.0° |
| C23 | C21 | C22 | H36 | 50.8° | 60.0° |
| C23 | C21 | C22 | H37 | 170.8° | 60.0° |
| C23 | C21 | C22 | H38 | 69.2° | 180.0° |
| C21 | C23 | H39 | H40 | 120.0° | 120.0° |
| C21 | C23 | H39 | H41 | 120.0° | 120.0° |
| C21 | C23 | H40 | H41 | 120.0° | 120.0° |
| H35 | C21 | C22 | H36 | 64.2° | 180.0° |
| H35 | C21 | C22 | H37 | 55.8° | 60.0° |
| H35 | C21 | C22 | H38 | 175.8° | 60.0° |
| H35 | C21 | C23 | H39 | 63.6° | 180.0° |
| H35 | C21 | C23 | H40 | 176.4° | 60.0° |
| H35 | C21 | C23 | H41 | 56.5° | 60.0° |
| H36 | C22 | H37 | H38 | 120.0° | 119.9° |
| H39 | C23 | H40 | H41 | 120.0° | 120.0° |
| C24 | N7 | H42 | C19 | 180.0° | 179.9° |
| N7 | C24 | C25 | C26 | 130.2° | 120.1° |
| N7 | C24 | C25 | H43 | 117.2° | 119.9° |
| N7 | C24 | C26 | H43 | 112.9° | 120.0° |
| N7 | C24 | C25 | O8 | 136.7° | 0.1° |
| N7 | C24 | C26 | C27 | 69.8° | 64.9° |
| N7 | C24 | C26 | H44 | 169.3° | 55.0° |
| N7 | C24 | C26 | H45 | 51.2° | 175.0° |
| N7 | C24 | C25 | N8 | 43.7° | 180.0° |
| H42 | N7 | C24 | C25 | 143.0° | 25.1° |
| H42 | N7 | C24 | C26 | 12.4° | 95.0° |
| H42 | N7 | C24 | H43 | 100.1° | 145.0° |
| C25 | C24 | C26 | H43 | 112.7° | 120.0° |
| C24 | C25 | O8 | N8 | 179.5° | 180.0° |
| C25 | C24 | C26 | C27 | 64.7° | 175.0° |
| C25 | C24 | C26 | H44 | 56.2° | 65.0° |
| C25 | C24 | C26 | H45 | 174.4° | 55.0° |
| C24 | C25 | N8 | C33 | 170.4° | 179.9° |
| C24 | C25 | N8 | H51 | 9.7° | 0.0° |
| C25 | C24 | N7 | C19 | 37.0° | 155.0° |
| C26 | C24 | C25 | O8 | 93.1° | 120.0° |
| C24 | C26 | C27 | H44 | 120.9° | 120.0° |
| C24 | C26 | C27 | H45 | 120.9° | 120.1° |
| C24 | C26 | H44 | H45 | 117.1° | 120.0° |
| C24 | C26 | C27 | C28 | 112.4° | 90.0° |
| C24 | C26 | C27 | C29 | 68.6° | 90.4° |
| C26 | C24 | N7 | C19 | 167.6° | 84.9° |
| C26 | C24 | C25 | N8 | 86.5° | 60.0° |
| H43 | C24 | C25 | O8 | 19.5° | 120.0° |
| H43 | C24 | C26 | C27 | 177.4° | 55.0° |
| H43 | C24 | C26 | H44 | 56.4° | 175.0° |
| H43 | C24 | C26 | H45 | 61.7° | 65.0° |
| H43 | C24 | N7 | C19 | 79.9° | 35.1° |
| H43 | C24 | C25 | N8 | 160.9° | 60.0° |
| O8 | C25 | N8 | C33 | 10.1° | 0.0° |
| O8 | C25 | N8 | H51 | 169.9° | 180.0° |
| C27 | C26 | H44 | H45 | 117.1° | 120.0° |
| C26 | C27 | C28 | C29 | 179.1° | 179.6° |
| C26 | C27 | C28 | C30 | 179.6° | 180.0° |
| C26 | C27 | C28 | H46 | 0.4° | 0.1° |
| C26 | C27 | C29 | C31 | 179.8° | 179.9° |
| C26 | C27 | C29 | H47 | 0.2° | 0.1° |
| H44 | C26 | C27 | C28 | 8.6° | 30.0° |
| H44 | C26 | C27 | C29 | 170.5° | 149.7° |
| H45 | C26 | C27 | C28 | 126.7° | 149.9° |
| H45 | C26 | C27 | C29 | 52.4° | 29.7° |
| C27 | C28 | C30 | H46 | 180.0° | 180.0° |
| C28 | C27 | C29 | C31 | 0.7° | 0.3° |
| C28 | C27 | C29 | H47 | 179.3° | 179.7° |
| C27 | C28 | C30 | C32 | 0.1° | 0.0° |
| C27 | C28 | C30 | H48 | 179.9° | 180.0° |
| C29 | C27 | C28 | C30 | 0.5° | 0.3° |
| C29 | C27 | C28 | H46 | 179.5° | 179.7° |
| C27 | C29 | C31 | H47 | 180.0° | 180.0° |
| C27 | C29 | C31 | C32 | 0.4° | 0.1° |
| C27 | C29 | C31 | H49 | 179.6° | 180.0° |
| C28 | C30 | C32 | H48 | 180.0° | 180.0° |
| C28 | C30 | C32 | C31 | 0.2° | 0.3° |
| C28 | C30 | C32 | O9 | 179.9° | 180.0° |
| H46 | C28 | C30 | C32 | 179.9° | 180.0° |
| H46 | C28 | C30 | H48 | 0.1° | 0.0° |
| C29 | C31 | C32 | C30 | 0.1° | 0.4° |
| C29 | C31 | C32 | H49 | 180.0° | 179.9° |
| C29 | C31 | C32 | O9 | 180.0° | 180.0° |
| H47 | C29 | C31 | C32 | 179.6° | 179.9° |
| H47 | C29 | C31 | H49 | 0.4° | 0.0° |
| C30 | C32 | C31 | O9 | 179.9° | 179.6° |
| C30 | C32 | C31 | H49 | 179.9° | 179.7° |
| C30 | C32 | O9 | H50 | 180.0° | 90.0° |
| H48 | C30 | C32 | C31 | 179.8° | 179.7° |
| H48 | C30 | C32 | O9 | 0.1° | 0.0° |
| C31 | C32 | O9 | H50 | 0.1° | 89.6° |
| H49 | C31 | C32 | O9 | 0.0° | 0.1° |
| C33 | N8 | H51 | C25 | 180.0° | 179.9° |
| N8 | C33 | C34 | C35 | 124.1° | 120.0° |
| N8 | C33 | C34 | H52 | 117.3° | 120.0° |
| N8 | C33 | C35 | H52 | 119.5° | 120.0° |
| N8 | C33 | C34 | O10 | 88.2° | 0.0° |
| N8 | C33 | C35 | C36 | 179.8° | 65.0° |
| N8 | C33 | C35 | H53 | 59.4° | 54.9° |
| N8 | C33 | C35 | H54 | 59.0° | 175.0° |
| N8 | C33 | C34 | N10 | 90.3° | 180.0° |
| H51 | N8 | C33 | C34 | 102.6° | 25.0° |
| H51 | N8 | C33 | C35 | 21.7° | 95.0° |
| H51 | N8 | C33 | H52 | 140.6° | 145.0° |
| C34 | C33 | C35 | H52 | 118.6° | 120.0° |
| C33 | C34 | O10 | N10 | 178.5° | 180.0° |
| C34 | C33 | C35 | C36 | 57.9° | 175.0° |
| C34 | C33 | C35 | H53 | 178.7° | 65.0° |
| C34 | C33 | C35 | H54 | 62.9° | 55.0° |
| C33 | C34 | N10 | C38 | 175.6° | 180.0° |
| C33 | C34 | N10 | H59 | 4.4° | 0.0° |
| C34 | C33 | N8 | C25 | 77.4° | 155.0° |
| C35 | C33 | C34 | O10 | 35.9° | 120.0° |
| C33 | C35 | C36 | H53 | 120.8° | 120.0° |
| C33 | C35 | C36 | H54 | 120.8° | 120.0° |
| C33 | C35 | H53 | H54 | 117.5° | 120.0° |
| C33 | C35 | C36 | C37 | 37.8° | 180.0° |
| C33 | C35 | C36 | H55 | 158.5° | 60.0° |
| C33 | C35 | C36 | H56 | 82.8° | 60.0° |
| C35 | C33 | N8 | C25 | 158.3° | 85.0° |
| C35 | C33 | C34 | N10 | 145.5° | 60.0° |
| H52 | C33 | C34 | O10 | 154.4° | 120.0° |
| H52 | C33 | C35 | C36 | 60.7° | 55.0° |
| H52 | C33 | C35 | H53 | 60.1° | 174.9° |
| H52 | C33 | C35 | H54 | 178.5° | 65.0° |
| H52 | C33 | N8 | C25 | 39.4° | 34.9° |
| H52 | C33 | C34 | N10 | 27.0° | 60.0° |
| O10 | C34 | N10 | C38 | 2.9° | 0.0° |
| O10 | C34 | N10 | H59 | 177.1° | 180.0° |
| C36 | C35 | H53 | H54 | 117.5° | 120.0° |
| C35 | C36 | C37 | H55 | 120.6° | 120.0° |
| C35 | C36 | C37 | H56 | 120.6° | 120.0° |
| C35 | C36 | H55 | H56 | 118.0° | 120.0° |
| C35 | C36 | C37 | O11 | 103.2° | 0.0° |
| C35 | C36 | C37 | N9 | 76.2° | 180.0° |
| H53 | C35 | C36 | C37 | 83.0° | 60.0° |
| H53 | C35 | C36 | H55 | 37.7° | 180.0° |
| H53 | C35 | C36 | H56 | 156.4° | 60.0° |
| H54 | C35 | C36 | C37 | 158.6° | 60.0° |
| H54 | C35 | C36 | H55 | 80.7° | 60.0° |
| H54 | C35 | C36 | H56 | 38.0° | 180.0° |
| C37 | C36 | H55 | H56 | 118.1° | 120.0° |
| C36 | C37 | O11 | N9 | 179.4° | 179.9° |
| C36 | C37 | N9 | H57 | 179.4° | 0.1° |
| C36 | C37 | N9 | H58 | 0.6° | 180.0° |
| H55 | C36 | C37 | O11 | 136.1° | 120.0° |
| H55 | C36 | C37 | N9 | 44.4° | 60.0° |
| H56 | C36 | C37 | O11 | 17.4° | 120.0° |
| H56 | C36 | C37 | N9 | 163.1° | 60.0° |
| O11 | C37 | N9 | H57 | 0.0° | 180.0° |
| O11 | C37 | N9 | H58 | 180.0° | 0.1° |
| C37 | N9 | H57 | H58 | 180.0° | 179.9° |
| C38 | N10 | H59 | C34 | 180.0° | 180.0° |
| N10 | C38 | C39 | C40 | 123.8° | 120.0° |
| N10 | C38 | C39 | H60 | 118.8° | 120.0° |
| N10 | C38 | C40 | H60 | 118.1° | 120.0° |
| N10 | C38 | C39 | O12 | 154.6° | 0.0° |
| N10 | C38 | C39 | O13 | 31.7° | 180.0° |
| N10 | C38 | C40 | C41 | 171.9° | 65.0° |
| N10 | C38 | C40 | H61 | 51.1° | 55.0° |
| N10 | C38 | C40 | H62 | 67.2° | 175.0° |
| H59 | N10 | C38 | C39 | 123.2° | 95.0° |
| H59 | N10 | C38 | C40 | 112.8° | 25.0° |
| H59 | N10 | C38 | H60 | 4.8° | 145.0° |
| C39 | C38 | C40 | H60 | 117.3° | 120.0° |
| C38 | C39 | O12 | O13 | 15.8° | 180.0° |
| C39 | C38 | C40 | C41 | 63.5° | 175.0° |
| C39 | C38 | C40 | H61 | 175.7° | 65.0° |
| C39 | C38 | C40 | H62 | 57.3° | 55.0° |
| C38 | C39 | O13 | H72 | 90.0° | 180.0° |
| C39 | C38 | N10 | C34 | 56.8° | 85.0° |
| C40 | C38 | C39 | O12 | 81.6° | 120.0° |
| C40 | C38 | C39 | O13 | 92.1° | 60.0° |
| C38 | C40 | C41 | H61 | 120.8° | 120.0° |
| C38 | C40 | C41 | H62 | 120.8° | 120.0° |
| C38 | C40 | H61 | H62 | 117.5° | 120.0° |
| C38 | C40 | C41 | C42 | 152.6° | 180.0° |
| C38 | C40 | C41 | H63 | 32.3° | 60.0° |
| C38 | C40 | C41 | H64 | 87.1° | 60.0° |
| C40 | C38 | N10 | C34 | 67.2° | 155.0° |
| H60 | C38 | C39 | O12 | 35.8° | 120.0° |
| H60 | C38 | C39 | O13 | 150.5° | 60.0° |
| H60 | C38 | C40 | C41 | 53.8° | 55.0° |
| H60 | C38 | C40 | H61 | 67.0° | 175.0° |
| H60 | C38 | C40 | H62 | 174.6° | 65.0° |
| H60 | C38 | N10 | C34 | 175.1° | 35.0° |
| O12 | C39 | O13 | H72 | 90.0° | 0.0° |
| C41 | C40 | H61 | H62 | 117.5° | 120.0° |
| C40 | C41 | C42 | H63 | 120.3° | 120.0° |
| C40 | C41 | C42 | H64 | 120.3° | 120.0° |
| C40 | C41 | H63 | H64 | 119.1° | 120.0° |
| C40 | C41 | C42 | N11 | 44.9° | 180.0° |
| C40 | C41 | C42 | H65 | 75.5° | 60.0° |
| C40 | C41 | C42 | H66 | 165.4° | 60.0° |
| H61 | C40 | C41 | C42 | 86.7° | 60.0° |
| H61 | C40 | C41 | H63 | 153.1° | NaN° |
| H61 | C40 | C41 | H64 | 33.6° | 59.9° |
| H62 | C40 | C41 | C42 | 31.7° | 60.0° |
| H62 | C40 | C41 | H63 | 88.5° | 59.9° |
| H62 | C40 | C41 | H64 | 152.0° | 180.0° |
| C42 | C41 | H63 | H64 | 119.1° | 120.0° |
| C41 | C42 | N11 | H65 | 120.5° | 120.0° |
| C41 | C42 | N11 | H66 | 120.5° | 120.0° |
| C41 | C42 | H65 | H66 | 118.6° | 120.0° |
| C41 | C42 | N11 | C43 | 179.6° | 180.0° |
| C41 | C42 | N11 | H67 | 0.4° | 0.1° |
| H63 | C41 | C42 | N11 | 165.2° | 60.0° |
| H63 | C41 | C42 | H65 | 44.8° | 180.0° |
| H63 | C41 | C42 | H66 | 74.3° | 60.0° |
| H64 | C41 | C42 | N11 | 75.4° | 60.0° |
| H64 | C41 | C42 | H65 | 164.2° | 60.0° |
| H64 | C41 | C42 | H66 | 45.1° | 180.0° |
| N11 | C42 | H65 | H66 | 118.6° | 120.0° |
| C42 | N11 | C43 | H67 | 180.0° | 179.9° |
| C42 | N11 | C43 | N12 | 0.0° | 0.0° |
| C42 | N11 | C43 | N13 | 179.8° | 180.0° |
| H65 | C42 | N11 | C43 | 60.0° | 60.0° |
| H65 | C42 | N11 | H67 | 120.0° | 120.1° |
| H66 | C42 | N11 | C43 | 59.1° | 60.0° |
| H66 | C42 | N11 | H67 | 120.9° | 119.9° |
| N11 | C43 | N12 | N13 | 179.8° | 180.0° |
| N11 | C43 | N12 | H68 | 179.8° | 0.0° |
| N11 | C43 | N12 | H69 | 0.2° | 180.0° |
| N11 | C43 | N13 | H70 | 179.8° | 180.0° |
| N11 | C43 | N13 | H71 | 0.2° | 0.1° |
| H67 | N11 | C43 | N12 | 180.0° | 179.9° |
| H67 | N11 | C43 | N13 | 0.2° | 0.1° |
| C43 | N12 | H68 | H69 | 180.0° | 179.9° |
| N12 | C43 | N13 | H70 | 0.0° | 0.0° |
| N12 | C43 | N13 | H71 | 180.0° | 179.9° |
| N13 | C43 | N12 | H68 | 0.0° | 180.0° |
| N13 | C43 | N12 | H69 | 180.0° | 0.0° |
| C43 | N13 | H70 | H71 | 180.0° | 179.9° |
