PRD_002546
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| N3 | C7 | sing | 1.46Å | 1.47Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | N4 | sing | 1.47Å | 1.47Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H21 | sing | 1.01Å | 1.00Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å | |
| N5 | C11 | sing | 1.47Å | 1.47Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| N6 | C14 | sing | 1.46Å | 1.47Å | |
| N6 | H28 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | O5 | doub | 1.21Å | 1.24Å | |
| N7 | C16 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C20 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | N8 | sing | 1.47Å | 1.47Å | |
| C20 | O6 | doub | 1.21Å | 1.23Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| N8 | H39 | sing | 1.01Å | 1.00Å | |
| N8 | H40 | sing | 1.01Å | 1.00Å | |
| N9 | C21 | sing | 1.47Å | 1.50Å | |
| N9 | C25 | sing | 1.47Å | 1.48Å | |
| C21 | C22 | sing | 1.51Å | 1.39Å | |
| C21 | C23 | sing | 1.54Å | 1.51Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | O7 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.55Å | 1.50Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.55Å | 1.51Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| N10 | C26 | sing | 1.47Å | 1.47Å | |
| N10 | H48 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | O8 | doub | 1.21Å | 1.23Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | N11 | sing | 1.34Å | 1.33Å | Aromatic |
| C29 | C30 | doub | 1.35Å | 1.33Å | Aromatic |
| N11 | C31 | doub | 1.31Å | 1.33Å | Aromatic |
| N11 | H52 | sing | 0.97Å | 1.00Å | |
| C30 | N12 | sing | 1.37Å | 1.33Å | Aromatic |
| C30 | H53 | sing | 1.08Å | 1.08Å | |
| C31 | N12 | sing | 1.35Å | 1.34Å | Aromatic |
| C31 | H54 | sing | 1.08Å | 1.08Å | |
| N12 | H55 | sing | 0.97Å | 1.00Å | |
| N13 | C32 | sing | 1.47Å | 1.46Å | |
| N13 | H56 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.55Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | O9 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C34 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C35 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| C36 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | N14 | sing | 1.47Å | 1.47Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| N14 | H66 | sing | 1.01Å | 1.00Å | |
| N14 | H67 | sing | 1.01Å | 1.00Å | |
| N14 | H68 | sing | 1.01Å | 1.00Å | |
| C38 | C39 | sing | 1.48Å | 1.51Å | |
| O10 | C38 | doub | 1.21Å | 1.25Å | |
| C39 | N15 | doub | 1.30Å | 1.37Å | |
| C39 | C40 | sing | 1.51Å | 1.56Å | |
| C40 | C42 | sing | 1.53Å | 1.52Å | |
| C40 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| C41 | N16 | sing | 1.46Å | 1.48Å | |
| C41 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | H72 | sing | 1.09Å | 1.10Å | |
| N16 | C43 | sing | 1.37Å | 1.36Å | |
| C42 | C41 | sing | 1.53Å | 1.55Å | |
| C42 | H73 | sing | 1.09Å | 1.10Å | |
| C42 | H74 | sing | 1.09Å | 1.10Å | |
| C43 | N18 | doub | 1.30Å | 1.34Å | |
| N17 | C43 | sing | 1.38Å | 1.34Å | |
| N17 | H75 | sing | 0.97Å | 1.00Å | |
| N18 | H76 | sing | 0.97Å | 1.00Å | |
| N17 | H77 | sing | 0.97Å | 1.00Å | |
| C38 | O11 | sing | 1.35Å | 1.24Å | |
| N16 | H78 | sing | 0.97Å | 1.00Å | |
| O11 | H79 | sing | 0.97Å | 0.95Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C10 | N5 | sing | 1.35Å | 1.34Å | |
| C12 | N6 | sing | 1.35Å | 1.34Å | |
| C15 | N7 | sing | 1.35Å | 1.34Å | |
| C20 | N9 | sing | 1.35Å | 1.34Å | |
| C22 | N10 | sing | 1.35Å | 1.35Å | |
| C27 | N13 | sing | 1.35Å | 1.34Å | |
| C33 | N15 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.4° | 111.0° |
| N1 | C1 | C2 | 110.0° | 109.4° |
| N1 | C1 | C3 | 110.9° | 109.5° |
| N1 | C1 | H3 | 109.0° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 110.4° | 109.5° |
| C2 | C1 | H3 | 108.1° | 109.5° |
| C1 | C2 | O1 | 120.7° | 120.1° |
| C1 | C2 | N3 | 115.4° | 120.0° |
| C3 | C1 | H3 | 108.3° | 109.4° |
| C1 | C3 | C4 | 109.6° | 109.5° |
| C1 | C3 | H4 | 109.4° | 109.4° |
| C1 | C3 | H5 | 109.4° | 109.4° |
| O1 | C2 | N3 | 123.9° | 120.0° |
| C4 | C3 | H4 | 109.5° | 109.5° |
| C4 | C3 | H5 | 109.4° | 109.5° |
| C3 | C4 | C5 | 110.2° | 109.5° |
| C3 | C4 | H6 | 109.3° | 109.4° |
| C3 | C4 | H7 | 109.3° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C5 | C4 | H6 | 109.3° | 109.5° |
| C5 | C4 | H7 | 109.3° | 109.5° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| C4 | C5 | H9 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| C6 | C5 | H8 | 109.4° | 109.5° |
| C6 | C5 | H9 | 109.4° | 109.4° |
| C5 | C6 | N2 | 111.1° | 109.5° |
| C5 | C6 | H10 | 109.1° | 109.4° |
| C5 | C6 | H11 | 109.1° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| N2 | C6 | H10 | 109.1° | 109.5° |
| N2 | C6 | H11 | 109.1° | 109.5° |
| C6 | N2 | H12 | 109.5° | 109.5° |
| C6 | N2 | H13 | 109.5° | 109.5° |
| C6 | N2 | H14 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.5° |
| H12 | N2 | H13 | 109.5° | 109.5° |
| H12 | N2 | H14 | 109.4° | 109.5° |
| H13 | N2 | H14 | 109.5° | 109.5° |
| N3 | C7 | C10 | 108.7° | 109.5° |
| N3 | C7 | C8 | 109.1° | 109.5° |
| C7 | N3 | H15 | 118.6° | 120.0° |
| N3 | C7 | H16 | 111.0° | 109.5° |
| C7 | N3 | C2 | 122.8° | 120.0° |
| C10 | C7 | C8 | 107.6° | 109.5° |
| C7 | C10 | O3 | 120.2° | 120.0° |
| C10 | C7 | H16 | 110.1° | 109.5° |
| C7 | C10 | N5 | 116.5° | 120.0° |
| C7 | C8 | O2 | 105.9° | 109.5° |
| C7 | C8 | C9 | 111.1° | 109.5° |
| C8 | C7 | H16 | 110.2° | 109.5° |
| C7 | C8 | H17 | 109.6° | 109.5° |
| O2 | C8 | C9 | 109.7° | 109.5° |
| O2 | C8 | H17 | 111.1° | 109.4° |
| C8 | O2 | H18 | 109.5° | 114.0° |
| C8 | C9 | N4 | 111.8° | 109.5° |
| C9 | C8 | H17 | 109.4° | 109.5° |
| C8 | C9 | H19 | 108.9° | 109.5° |
| C8 | C9 | H20 | 108.9° | 109.5° |
| N4 | C9 | H19 | 108.9° | 109.5° |
| N4 | C9 | H20 | 108.9° | 109.4° |
| C9 | N4 | H21 | 109.5° | 111.0° |
| C9 | N4 | H22 | 109.5° | 111.0° |
| O3 | C10 | N5 | 123.3° | 119.9° |
| H15 | N3 | C2 | 118.6° | 120.0° |
| H19 | C9 | H20 | 109.5° | 109.5° |
| H21 | N4 | H22 | 109.5° | 111.0° |
| C11 | N5 | H23 | 119.8° | 120.0° |
| N5 | C11 | C12 | 111.0° | 109.5° |
| N5 | C11 | C13 | 109.7° | 109.5° |
| N5 | C11 | H24 | 108.8° | 109.4° |
| C11 | N5 | C10 | 120.3° | 120.0° |
| H23 | N5 | C10 | 119.8° | 119.9° |
| C12 | C11 | C13 | 111.2° | 109.5° |
| C12 | C11 | H24 | 107.9° | 109.5° |
| C11 | C12 | O4 | 121.9° | 120.0° |
| C11 | C12 | N6 | 114.3° | 120.0° |
| C13 | C11 | H24 | 108.1° | 109.5° |
| C11 | C13 | H25 | 109.5° | 109.5° |
| C11 | C13 | H26 | 109.5° | 109.5° |
| C11 | C13 | H27 | 109.5° | 109.5° |
| O4 | C12 | N6 | 123.8° | 120.0° |
| H25 | C13 | H26 | 109.5° | 109.4° |
| H25 | C13 | H27 | 109.5° | 109.4° |
| H26 | C13 | H27 | 109.4° | 109.4° |
| C14 | N6 | H28 | 119.2° | 120.0° |
| N6 | C14 | C15 | 112.2° | 109.5° |
| N6 | C14 | H29 | 108.8° | 109.5° |
| N6 | C14 | H30 | 108.8° | 109.5° |
| C14 | N6 | C12 | 121.7° | 120.0° |
| H28 | N6 | C12 | 119.2° | 120.0° |
| C15 | C14 | H29 | 108.8° | 109.5° |
| C15 | C14 | H30 | 108.8° | 109.5° |
| C14 | C15 | O5 | 123.1° | 120.0° |
| C14 | C15 | N7 | 112.4° | 120.0° |
| H29 | C14 | H30 | 109.5° | 109.4° |
| O5 | C15 | N7 | 124.5° | 120.0° |
| N7 | C16 | C17 | 109.3° | 109.4° |
| N7 | C16 | C20 | 107.3° | 109.5° |
| C16 | N7 | H31 | 119.0° | 120.0° |
| N7 | C16 | H32 | 110.7° | 109.5° |
| C16 | N7 | C15 | 122.0° | 120.0° |
| C17 | C16 | C20 | 110.0° | 109.4° |
| C16 | C17 | C18 | 110.0° | 109.4° |
| C17 | C16 | H32 | 109.7° | 109.5° |
| C16 | C17 | H33 | 109.3° | 109.5° |
| C16 | C17 | H34 | 109.3° | 109.5° |
| C16 | C20 | O6 | 120.3° | 120.0° |
| C20 | C16 | H32 | 109.8° | 109.5° |
| C16 | C20 | N9 | 114.7° | 120.0° |
| C17 | C18 | C19 | 109.4° | 109.5° |
| C18 | C17 | H33 | 109.3° | 109.5° |
| C18 | C17 | H34 | 109.3° | 109.4° |
| C17 | C18 | H35 | 109.5° | 109.5° |
| C17 | C18 | H36 | 109.5° | 109.4° |
| C18 | C19 | N8 | 112.1° | 109.5° |
| C19 | C18 | H35 | 109.5° | 109.5° |
| C19 | C18 | H36 | 109.5° | 109.4° |
| C18 | C19 | H37 | 108.8° | 109.5° |
| C18 | C19 | H38 | 108.8° | 109.4° |
| N8 | C19 | H37 | 108.8° | 109.5° |
| N8 | C19 | H38 | 108.8° | 109.5° |
| C19 | N8 | H39 | 109.5° | 111.0° |
| C19 | N8 | H40 | 109.5° | 111.0° |
| O6 | C20 | N9 | 124.9° | 120.0° |
| H31 | N7 | C15 | 119.0° | 120.0° |
| H33 | C17 | H34 | 109.5° | 109.5° |
| H35 | C18 | H36 | 109.5° | 109.5° |
| H37 | C19 | H38 | 109.5° | 109.5° |
| H39 | N8 | H40 | 109.5° | 111.0° |
| C21 | N9 | C25 | 107.2° | 108.8° |
| N9 | C21 | C22 | 111.4° | 109.9° |
| N9 | C21 | C23 | 103.3° | 107.3° |
| N9 | C21 | H41 | 110.8° | 109.9° |
| C21 | N9 | C20 | 128.4° | 125.6° |
| N9 | C25 | C24 | 101.1° | 104.7° |
| N9 | C25 | H46 | 111.5° | 110.4° |
| N9 | C25 | H47 | 111.5° | 110.4° |
| C25 | N9 | C20 | 124.4° | 125.6° |
| C22 | C21 | C23 | 107.8° | 109.9° |
| C22 | C21 | H41 | 112.6° | 109.9° |
| C21 | C22 | O7 | 120.3° | 120.0° |
| C21 | C22 | N10 | 114.6° | 120.0° |
| C23 | C21 | H41 | 110.6° | 110.0° |
| C21 | C23 | C24 | 100.0° | 102.9° |
| C21 | C23 | H42 | 111.8° | 110.8° |
| C21 | C23 | H43 | 111.8° | 110.7° |
| O7 | C22 | N10 | 125.1° | 120.0° |
| C24 | C23 | H42 | 111.8° | 110.7° |
| C24 | C23 | H43 | 111.8° | 110.7° |
| C23 | C24 | C25 | 99.1° | 101.5° |
| C23 | C24 | H44 | 112.0° | 111.0° |
| C23 | C24 | H45 | 112.0° | 111.0° |
| H42 | C23 | H43 | 109.5° | 110.8° |
| C25 | C24 | H44 | 112.0° | 111.2° |
| C25 | C24 | H45 | 112.0° | 110.9° |
| C24 | C25 | H46 | 111.5° | 110.5° |
| C24 | C25 | H47 | 111.5° | 110.4° |
| H44 | C24 | H45 | 109.5° | 110.9° |
| H46 | C25 | H47 | 109.5° | 110.4° |
| C26 | N10 | H48 | 118.2° | 120.0° |
| N10 | C26 | C27 | 106.9° | 109.4° |
| N10 | C26 | C28 | 108.8° | 109.5° |
| N10 | C26 | H49 | 111.8° | 109.4° |
| C26 | N10 | C22 | 123.7° | 120.0° |
| H48 | N10 | C22 | 118.2° | 120.0° |
| C27 | C26 | C28 | 106.9° | 109.5° |
| C27 | C26 | H49 | 111.2° | 109.5° |
| C26 | C27 | O8 | 119.0° | 120.0° |
| C26 | C27 | N13 | 118.3° | 120.0° |
| C28 | C26 | H49 | 111.0° | 109.5° |
| C26 | C28 | C29 | 109.2° | 109.4° |
| C26 | C28 | H50 | 109.5° | 109.5° |
| C26 | C28 | H51 | 109.5° | 109.5° |
| O8 | C27 | N13 | 122.7° | 120.0° |
| C29 | C28 | H50 | 109.5° | 109.5° |
| C29 | C28 | H51 | 109.5° | 109.4° |
| C28 | C29 | N11 | 124.5° | 126.0° |
| C28 | C29 | C30 | 124.9° | 126.0° |
| H50 | C28 | H51 | 109.5° | 109.5° |
| N11 | C29 | C30 | 110.5° | 108.0° |
| C29 | N11 | C31 | 106.5° | 109.3° |
| C29 | N11 | H52 | 126.8° | 125.4° |
| C29 | C30 | N12 | 106.0° | 106.8° |
| C29 | C30 | H53 | 127.0° | 126.6° |
| C31 | N11 | H52 | 126.7° | 125.3° |
| N11 | C31 | N12 | 108.1° | 108.7° |
| N11 | C31 | H54 | 126.0° | 125.7° |
| N12 | C30 | H53 | 127.0° | 126.6° |
| C30 | N12 | C31 | 108.9° | 107.2° |
| C30 | N12 | H55 | 125.5° | 126.4° |
| N12 | C31 | H54 | 126.0° | 125.6° |
| C31 | N12 | H55 | 125.6° | 126.4° |
| C32 | N13 | H56 | 122.9° | 120.1° |
| N13 | C32 | C33 | 120.5° | 109.4° |
| N13 | C32 | C34 | 105.4° | 109.5° |
| N13 | C32 | H57 | 109.0° | 109.5° |
| C32 | N13 | C27 | 114.2° | 120.0° |
| H56 | N13 | C27 | 122.9° | 120.0° |
| C33 | C32 | C34 | 105.3° | 109.5° |
| C33 | C32 | H57 | 108.1° | 109.4° |
| C32 | C33 | O9 | 116.4° | 120.0° |
| C32 | C33 | N15 | 126.3° | 120.0° |
| C34 | C32 | H57 | 107.9° | 109.5° |
| C32 | C34 | C35 | 110.3° | 109.5° |
| C32 | C34 | H58 | 109.3° | 109.5° |
| C32 | C34 | H59 | 109.2° | 109.4° |
| O9 | C33 | N15 | 116.6° | 120.0° |
| C35 | C34 | H58 | 109.3° | 109.5° |
| C35 | C34 | H59 | 109.3° | 109.5° |
| C34 | C35 | C36 | 111.3° | 109.5° |
| C34 | C35 | H60 | 109.0° | 109.5° |
| C34 | C35 | H61 | 109.0° | 109.5° |
| H58 | C34 | H59 | 109.5° | 109.4° |
| C36 | C35 | H60 | 109.0° | 109.4° |
| C36 | C35 | H61 | 109.0° | 109.4° |
| C35 | C36 | C37 | 110.2° | 109.5° |
| C35 | C36 | H62 | 109.3° | 109.5° |
| C35 | C36 | H63 | 109.3° | 109.4° |
| H60 | C35 | H61 | 109.5° | 109.5° |
| C37 | C36 | H62 | 109.3° | 109.5° |
| C37 | C36 | H63 | 109.3° | 109.5° |
| C36 | C37 | N14 | 112.9° | 109.5° |
| C36 | C37 | H64 | 108.6° | 109.5° |
| C36 | C37 | H65 | 108.6° | 109.5° |
| H62 | C36 | H63 | 109.5° | 109.5° |
| N14 | C37 | H64 | 108.6° | 109.5° |
| N14 | C37 | H65 | 108.6° | 109.5° |
| C37 | N14 | H66 | 109.5° | 109.5° |
| C37 | N14 | H67 | 109.5° | 109.5° |
| C37 | N14 | H68 | 109.5° | 109.5° |
| H64 | C37 | H65 | 109.5° | 109.5° |
| H66 | N14 | H67 | 109.4° | 109.5° |
| H66 | N14 | H68 | 109.5° | 109.5° |
| H67 | N14 | H68 | 109.4° | 109.4° |
| C39 | C38 | O10 | 120.3° | 120.0° |
| C38 | C39 | N15 | 110.4° | 120.0° |
| C38 | C39 | C40 | 113.2° | 120.0° |
| C39 | C38 | O11 | 119.3° | 120.0° |
| O10 | C38 | O11 | 120.4° | 120.0° |
| N15 | C39 | C40 | 136.4° | 120.0° |
| C39 | N15 | C33 | 141.5° | 120.0° |
| C39 | C40 | C42 | 127.6° | 109.5° |
| C39 | C40 | H69 | 104.7° | 109.5° |
| C39 | C40 | H70 | 104.8° | 109.5° |
| C42 | C40 | H69 | 104.8° | 109.5° |
| C42 | C40 | H70 | 104.7° | 109.4° |
| C40 | C42 | C41 | 107.3° | 109.5° |
| C40 | C42 | H73 | 110.0° | 109.5° |
| C40 | C42 | H74 | 110.0° | 109.5° |
| H69 | C40 | H70 | 109.5° | 109.5° |
| N16 | C41 | H71 | 108.4° | 109.5° |
| N16 | C41 | H72 | 108.4° | 109.5° |
| C41 | N16 | C43 | 124.3° | 120.0° |
| N16 | C41 | C42 | 113.7° | 109.5° |
| C41 | N16 | H78 | 117.8° | 120.0° |
| H71 | C41 | H72 | 109.5° | 109.5° |
| H71 | C41 | C42 | 108.4° | 109.5° |
| H72 | C41 | C42 | 108.4° | 109.4° |
| N16 | C43 | N18 | 120.1° | 120.0° |
| N16 | C43 | N17 | 120.9° | 120.0° |
| C43 | N16 | H78 | 117.9° | 120.0° |
| C41 | C42 | H73 | 110.0° | 109.5° |
| C41 | C42 | H74 | 110.0° | 109.5° |
| H73 | C42 | H74 | 109.5° | 109.4° |
| N18 | C43 | N17 | 119.0° | 120.0° |
| C43 | N18 | H76 | 112.0° | 120.0° |
| C43 | N17 | H75 | 120.0° | 120.1° |
| C43 | N17 | H77 | 120.0° | 120.0° |
| H75 | N17 | H77 | 120.0° | 119.9° |
| C38 | O11 | H79 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 122.7° | 120.0° |
| N1 | C1 | C2 | H3 | 119.0° | 120.1° |
| N1 | C1 | C3 | H3 | 119.6° | 120.0° |
| N1 | C1 | C2 | O1 | 143.7° | 20.0° |
| N1 | C1 | C3 | C4 | 123.2° | 65.0° |
| N1 | C1 | C3 | H4 | 3.2° | 55.0° |
| N1 | C1 | C3 | H5 | 116.8° | 175.0° |
| N1 | C1 | C2 | N3 | 35.0° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 59.9° |
| H1 | N1 | C1 | C3 | 57.5° | 60.0° |
| H1 | N1 | C1 | H3 | 61.6° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 177.5° | 64.0° |
| H2 | N1 | C1 | H3 | 58.4° | 56.0° |
| C2 | C1 | C3 | H3 | 118.2° | 120.0° |
| C1 | C2 | O1 | N3 | 178.6° | 180.0° |
| C2 | C1 | C3 | C4 | 114.6° | 175.1° |
| C2 | C1 | C3 | H4 | 125.4° | 65.0° |
| C2 | C1 | C3 | H5 | 5.5° | 55.0° |
| C1 | C2 | N3 | C7 | 180.0° | 180.0° |
| C1 | C2 | N3 | H15 | 0.0° | 0.0° |
| C3 | C1 | C2 | O1 | 93.6° | 100.0° |
| C1 | C3 | C4 | H4 | 120.0° | 119.9° |
| C1 | C3 | C4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H5 | 119.9° | 120.0° |
| C1 | C3 | C4 | C5 | 119.8° | 180.0° |
| C1 | C3 | C4 | H6 | 120.1° | 60.0° |
| C1 | C3 | C4 | H7 | 0.3° | 60.0° |
| C3 | C1 | C2 | N3 | 87.7° | 80.0° |
| H3 | C1 | C2 | O1 | 24.7° | 140.0° |
| H3 | C1 | C3 | C4 | 3.6° | 55.1° |
| H3 | C1 | C3 | H4 | 116.4° | 175.0° |
| H3 | C1 | C3 | H5 | 123.7° | 65.0° |
| H3 | C1 | C2 | N3 | 154.0° | 40.0° |
| O1 | C2 | N3 | C7 | 1.3° | 0.0° |
| O1 | C2 | N3 | H15 | 178.7° | 180.0° |
| C4 | C3 | H4 | H5 | 120.0° | 120.1° |
| C3 | C4 | C5 | H6 | 120.1° | 119.9° |
| C3 | C4 | C5 | H7 | 120.1° | 120.0° |
| C3 | C4 | H6 | H7 | 119.6° | 120.0° |
| C3 | C4 | C5 | C6 | 64.5° | 180.0° |
| C3 | C4 | C5 | H8 | 175.4° | 60.0° |
| C3 | C4 | C5 | H9 | 55.5° | 60.0° |
| H4 | C3 | C4 | C5 | 0.2° | 60.0° |
| H4 | C3 | C4 | H6 | 119.9° | 180.0° |
| H4 | C3 | C4 | H7 | 120.3° | 60.0° |
| H5 | C3 | C4 | C5 | 120.2° | 60.0° |
| H5 | C3 | C4 | H6 | 0.1° | 60.0° |
| H5 | C3 | C4 | H7 | 119.7° | 180.0° |
| C5 | C4 | H6 | H7 | 119.7° | 120.1° |
| C4 | C5 | C6 | H8 | 120.0° | 120.0° |
| C4 | C5 | C6 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H9 | 119.9° | 120.0° |
| C4 | C5 | C6 | N2 | 96.8° | 180.0° |
| C4 | C5 | C6 | H10 | 23.4° | 60.0° |
| C4 | C5 | C6 | H11 | 142.9° | 60.0° |
| H6 | C4 | C5 | C6 | 55.6° | 60.0° |
| H6 | C4 | C5 | H8 | 64.5° | 179.9° |
| H6 | C4 | C5 | H9 | 175.6° | 59.9° |
| H7 | C4 | C5 | C6 | 175.4° | 60.0° |
| H7 | C4 | C5 | H8 | 55.4° | 60.0° |
| H7 | C4 | C5 | H9 | 64.6° | 180.0° |
| C6 | C5 | H8 | H9 | 119.9° | 119.9° |
| C5 | C6 | N2 | H10 | 120.3° | 120.0° |
| C5 | C6 | N2 | H11 | 120.3° | 120.0° |
| C5 | C6 | H10 | H11 | 119.3° | 119.9° |
| C5 | C6 | N2 | H12 | 180.0° | 60.0° |
| C5 | C6 | N2 | H13 | 60.0° | 180.0° |
| C5 | C6 | N2 | H14 | 60.0° | 60.0° |
| H8 | C5 | C6 | N2 | 143.1° | 59.9° |
| H8 | C5 | C6 | H10 | 96.6° | 180.0° |
| H8 | C5 | C6 | H11 | 22.9° | 60.1° |
| H9 | C5 | C6 | N2 | 23.2° | 60.0° |
| H9 | C5 | C6 | H10 | 143.5° | 60.0° |
| H9 | C5 | C6 | H11 | 97.0° | 180.0° |
| N2 | C6 | H10 | H11 | 119.2° | 120.0° |
| C6 | N2 | H12 | H13 | 120.0° | 120.0° |
| C6 | N2 | H12 | H14 | 120.0° | 120.0° |
| C6 | N2 | H13 | H14 | 120.0° | 120.0° |
| H10 | C6 | N2 | H12 | 59.7° | 59.9° |
| H10 | C6 | N2 | H13 | 179.7° | 60.0° |
| H10 | C6 | N2 | H14 | 60.2° | 179.9° |
| H11 | C6 | N2 | H12 | 59.8° | 180.0° |
| H11 | C6 | N2 | H13 | 60.3° | 60.0° |
| H11 | C6 | N2 | H14 | 179.7° | 60.0° |
| H12 | N2 | H13 | H14 | 120.0° | 120.0° |
| N3 | C7 | C10 | C8 | 118.0° | 120.0° |
| N3 | C7 | C10 | H16 | 121.8° | 120.0° |
| N3 | C7 | C8 | H16 | 122.1° | 120.0° |
| N3 | C7 | C8 | O2 | 63.8° | 180.0° |
| N3 | C7 | C8 | C9 | 177.2° | 60.0° |
| N3 | C7 | C10 | O3 | 74.5° | 0.0° |
| C7 | N3 | H15 | C2 | 180.0° | 180.0° |
| N3 | C7 | C8 | H17 | 56.1° | 60.0° |
| N3 | C7 | C10 | N5 | 104.8° | 180.0° |
| C10 | C7 | C8 | H16 | 120.1° | 120.0° |
| C10 | C7 | C8 | O2 | 54.0° | 60.0° |
| C10 | C7 | C8 | C9 | 65.0° | 180.0° |
| C7 | C10 | O3 | N5 | 179.3° | 180.0° |
| C10 | C7 | N3 | H15 | 2.9° | 25.0° |
| C10 | C7 | C8 | H17 | 173.9° | 60.0° |
| C7 | C10 | N5 | C11 | 179.2° | 180.0° |
| C7 | C10 | N5 | H23 | 0.8° | 0.0° |
| C10 | C7 | N3 | C2 | 177.1° | 155.0° |
| C7 | C8 | O2 | C9 | 119.9° | 120.0° |
| C7 | C8 | O2 | H17 | 118.9° | 120.0° |
| C7 | C8 | C9 | H17 | 121.1° | 120.0° |
| C7 | C8 | C9 | N4 | 176.1° | 180.0° |
| C8 | C7 | C10 | O3 | 43.5° | 120.0° |
| C8 | C7 | N3 | H15 | 114.2° | 95.0° |
| C7 | C8 | O2 | H18 | 36.5° | 60.0° |
| C7 | C8 | C9 | H19 | 63.5° | 60.0° |
| C7 | C8 | C9 | H20 | 55.8° | 60.0° |
| C8 | C7 | N3 | C2 | 65.8° | 85.0° |
| C8 | C7 | C10 | N5 | 137.1° | 60.0° |
| O2 | C8 | C9 | H17 | 122.1° | 120.0° |
| O2 | C8 | C9 | N4 | 67.1° | 60.0° |
| O2 | C8 | C7 | H16 | 174.1° | 60.0° |
| O2 | C8 | C9 | H19 | 53.2° | 60.0° |
| O2 | C8 | C9 | H20 | 172.5° | 180.0° |
| C8 | C9 | N4 | H19 | 120.4° | 120.1° |
| C8 | C9 | N4 | H20 | 120.4° | 120.0° |
| C9 | C8 | C7 | H16 | 55.1° | 60.0° |
| C9 | C8 | O2 | H18 | 83.5° | 60.0° |
| C8 | C9 | H19 | H20 | 118.9° | 120.0° |
| C8 | C9 | N4 | H21 | 180.0° | 180.0° |
| C8 | C9 | N4 | H22 | 60.0° | 56.0° |
| N4 | C9 | C8 | H17 | 55.0° | 60.0° |
| N4 | C9 | H19 | H20 | 118.9° | 120.0° |
| C9 | N4 | H21 | H22 | 120.0° | 124.0° |
| O3 | C10 | C7 | H16 | 163.7° | 120.0° |
| O3 | C10 | N5 | C11 | 0.2° | 0.0° |
| O3 | C10 | N5 | H23 | 179.8° | 180.0° |
| H15 | N3 | C7 | H16 | 124.2° | 145.0° |
| H16 | C7 | C8 | H17 | 65.9° | 179.9° |
| H16 | C7 | N3 | C2 | 55.9° | 35.0° |
| H16 | C7 | C10 | N5 | 16.9° | 60.0° |
| H17 | C8 | O2 | H18 | 155.4° | 179.9° |
| H17 | C8 | C9 | H19 | 175.4° | 180.0° |
| H17 | C8 | C9 | H20 | 65.4° | 60.0° |
| H19 | C9 | N4 | H21 | 59.6° | 60.0° |
| H19 | C9 | N4 | H22 | 179.7° | 176.1° |
| H20 | C9 | N4 | H21 | 59.7° | 60.0° |
| H20 | C9 | N4 | H22 | 60.4° | 63.9° |
| C11 | N5 | H23 | C10 | 180.0° | 180.0° |
| N5 | C11 | C12 | C13 | 122.4° | 120.0° |
| N5 | C11 | C12 | H24 | 119.2° | 119.9° |
| N5 | C11 | C13 | H24 | 118.6° | 120.0° |
| N5 | C11 | C12 | O4 | 40.9° | 0.0° |
| N5 | C11 | C13 | H25 | 180.0° | 180.0° |
| N5 | C11 | C13 | H26 | 60.0° | 60.0° |
| N5 | C11 | C13 | H27 | 60.0° | 60.0° |
| N5 | C11 | C12 | N6 | 138.1° | 180.0° |
| H23 | N5 | C11 | C12 | 112.0° | 25.0° |
| H23 | N5 | C11 | C13 | 11.3° | 95.0° |
| H23 | N5 | C11 | H24 | 129.4° | 145.0° |
| C12 | C11 | C13 | H24 | 118.3° | 120.0° |
| C11 | C12 | O4 | N6 | 178.9° | 179.9° |
| C12 | C11 | C13 | H25 | 56.9° | 60.0° |
| C12 | C11 | C13 | H26 | 176.9° | 180.0° |
| C12 | C11 | C13 | H27 | 63.1° | 60.0° |
| C11 | C12 | N6 | C14 | 179.2° | 180.0° |
| C11 | C12 | N6 | H28 | 0.8° | 0.0° |
| C12 | C11 | N5 | C10 | 68.0° | 155.0° |
| C13 | C11 | C12 | O4 | 81.4° | 119.9° |
| C11 | C13 | H25 | H26 | 120.0° | 120.0° |
| C11 | C13 | H25 | H27 | 120.0° | 120.1° |
| C11 | C13 | H26 | H27 | 120.0° | 120.1° |
| C13 | C11 | N5 | C10 | 168.7° | 85.0° |
| C13 | C11 | C12 | N6 | 99.5° | 60.0° |
| H24 | C11 | C12 | O4 | 160.1° | 120.0° |
| H24 | C11 | C13 | H25 | 61.4° | 60.0° |
| H24 | C11 | C13 | H26 | 58.6° | 60.0° |
| H24 | C11 | C13 | H27 | 178.5° | 180.0° |
| H24 | C11 | N5 | C10 | 50.6° | 35.0° |
| H24 | C11 | C12 | N6 | 18.9° | 60.1° |
| O4 | C12 | N6 | C14 | 0.2° | 0.1° |
| O4 | C12 | N6 | H28 | 179.8° | 179.9° |
| H25 | C13 | H26 | H27 | 120.0° | 119.9° |
| C14 | N6 | H28 | C12 | 180.0° | 180.0° |
| N6 | C14 | C15 | H29 | 120.4° | 120.0° |
| N6 | C14 | C15 | H30 | 120.4° | 120.0° |
| N6 | C14 | H29 | H30 | 118.8° | 120.0° |
| N6 | C14 | C15 | O5 | 91.2° | 0.0° |
| N6 | C14 | C15 | N7 | 91.1° | 180.0° |
| H28 | N6 | C14 | C15 | 0.8° | 0.0° |
| H28 | N6 | C14 | H29 | 119.6° | 120.0° |
| H28 | N6 | C14 | H30 | 121.2° | 120.1° |
| C15 | C14 | H29 | H30 | 118.7° | 120.0° |
| C14 | C15 | O5 | N7 | 177.5° | 180.0° |
| C14 | C15 | N7 | C16 | 179.4° | 180.0° |
| C14 | C15 | N7 | H31 | 0.6° | 0.0° |
| C15 | C14 | N6 | C12 | 179.2° | 180.0° |
| H29 | C14 | C15 | O5 | 148.4° | 120.0° |
| H29 | C14 | N6 | C12 | 60.4° | 60.0° |
| H29 | C14 | C15 | N7 | 29.3° | 60.0° |
| H30 | C14 | C15 | O5 | 29.3° | 120.0° |
| H30 | C14 | N6 | C12 | 58.8° | 59.9° |
| H30 | C14 | C15 | N7 | 148.5° | 60.0° |
| O5 | C15 | N7 | C16 | 1.6° | 0.0° |
| O5 | C15 | N7 | H31 | 178.4° | 179.9° |
| N7 | C16 | C17 | C20 | 117.6° | 120.0° |
| N7 | C16 | C17 | H32 | 121.5° | 120.0° |
| N7 | C16 | C20 | H32 | 120.4° | 120.1° |
| N7 | C16 | C17 | C18 | 123.9° | 65.0° |
| N7 | C16 | C20 | O6 | 53.7° | 0.0° |
| C16 | N7 | H31 | C15 | 180.0° | 179.9° |
| N7 | C16 | C17 | H33 | 116.0° | 175.0° |
| N7 | C16 | C17 | H34 | 3.8° | 54.9° |
| N7 | C16 | C20 | N9 | 124.9° | 180.0° |
| C17 | C16 | C20 | H32 | 120.8° | 120.0° |
| C16 | C17 | C18 | H33 | 120.1° | 120.0° |
| C16 | C17 | C18 | H34 | 120.1° | 120.0° |
| C16 | C17 | C18 | C19 | 80.0° | 180.0° |
| C17 | C16 | C20 | O6 | 65.2° | 120.0° |
| C17 | C16 | N7 | H31 | 34.0° | 95.0° |
| C16 | C17 | H33 | H34 | 119.7° | 120.1° |
| C16 | C17 | C18 | H35 | 39.9° | 60.0° |
| C16 | C17 | C18 | H36 | 159.9° | 60.0° |
| C17 | C16 | N7 | C15 | 146.0° | 85.0° |
| C17 | C16 | C20 | N9 | 116.3° | 60.0° |
| C20 | C16 | C17 | C18 | 118.5° | 175.0° |
| C16 | C20 | O6 | N9 | 178.4° | 180.0° |
| C20 | C16 | N7 | H31 | 85.3° | 24.9° |
| C20 | C16 | C17 | H33 | 1.6° | 55.1° |
| C20 | C16 | C17 | H34 | 121.4° | 65.0° |
| C16 | C20 | N9 | C21 | 178.9° | 180.0° |
| C16 | C20 | N9 | C25 | 2.3° | 0.3° |
| C20 | C16 | N7 | C15 | 94.7° | 155.0° |
| C17 | C18 | C19 | H35 | 120.0° | 120.0° |
| C17 | C18 | C19 | H36 | 120.0° | 119.9° |
| C17 | C18 | C19 | N8 | 166.3° | 180.0° |
| C18 | C17 | C16 | H32 | 2.3° | 55.0° |
| C18 | C17 | H33 | H34 | 119.8° | 120.0° |
| C17 | C18 | H35 | H36 | 120.0° | 120.0° |
| C17 | C18 | C19 | H37 | 45.9° | 60.0° |
| C17 | C18 | C19 | H38 | 73.3° | 60.0° |
| C18 | C19 | N8 | H37 | 120.4° | 120.0° |
| C18 | C19 | N8 | H38 | 120.4° | 119.9° |
| C19 | C18 | C17 | H33 | 159.9° | 60.0° |
| C19 | C18 | C17 | H34 | 40.0° | 60.0° |
| C19 | C18 | H35 | H36 | 120.0° | 120.0° |
| C18 | C19 | H37 | H38 | 118.8° | 120.0° |
| C18 | C19 | N8 | H39 | 180.0° | 180.0° |
| C18 | C19 | N8 | H40 | 60.0° | 56.0° |
| N8 | C19 | C18 | H35 | 73.7° | 60.0° |
| N8 | C19 | C18 | H36 | 46.3° | 60.1° |
| N8 | C19 | H37 | H38 | 118.8° | 120.0° |
| C19 | N8 | H39 | H40 | 120.0° | 124.0° |
| O6 | C20 | C16 | H32 | 174.0° | 120.0° |
| O6 | C20 | N9 | C21 | 2.6° | 0.0° |
| O6 | C20 | N9 | C25 | 179.2° | 179.7° |
| H31 | N7 | C16 | H32 | 154.9° | 145.0° |
| H32 | C16 | C17 | H33 | 122.4° | 64.9° |
| H32 | C16 | C17 | H34 | 117.8° | 175.0° |
| H32 | C16 | N7 | C15 | 25.1° | 35.0° |
| H32 | C16 | C20 | N9 | 4.5° | 60.0° |
| H33 | C17 | C18 | H35 | 80.1° | 180.0° |
| H33 | C17 | C18 | H36 | 39.9° | 59.9° |
| H34 | C17 | C18 | H35 | 160.0° | 60.0° |
| H34 | C17 | C18 | H36 | 80.0° | 180.0° |
| H35 | C18 | C19 | H37 | 165.9° | 180.0° |
| H35 | C18 | C19 | H38 | 46.7° | 60.0° |
| H36 | C18 | C19 | H37 | 74.1° | 60.0° |
| H36 | C18 | C19 | H38 | 166.7° | 179.9° |
| H37 | C19 | N8 | H39 | 59.6° | 59.9° |
| H37 | C19 | N8 | H40 | 179.6° | 176.1° |
| H38 | C19 | N8 | H39 | 59.7° | 60.1° |
| H38 | C19 | N8 | H40 | 60.4° | 63.9° |
| C21 | N9 | C25 | C20 | 177.3° | 179.8° |
| N9 | C21 | C22 | C23 | 112.6° | 117.8° |
| N9 | C21 | C22 | H41 | 125.2° | 121.1° |
| N9 | C21 | C23 | H41 | 118.6° | 119.5° |
| N9 | C21 | C22 | O7 | 138.0° | 0.0° |
| N9 | C21 | C23 | C24 | 36.6° | 22.2° |
| N9 | C21 | C23 | H42 | 81.8° | 140.6° |
| N9 | C21 | C23 | H43 | 155.1° | 96.1° |
| C21 | N9 | C25 | C24 | 25.7° | 24.4° |
| C21 | N9 | C25 | H46 | 144.3° | 94.5° |
| C21 | N9 | C25 | H47 | 92.9° | 143.2° |
| N9 | C21 | C22 | N10 | 44.4° | 179.9° |
| C25 | N9 | C21 | C22 | 122.1° | 120.7° |
| C25 | N9 | C21 | C23 | 6.7° | 1.3° |
| C25 | N9 | C21 | H41 | 111.7° | 118.3° |
| N9 | C25 | C24 | C23 | 48.4° | 37.3° |
| N9 | C25 | C24 | H46 | 118.7° | 118.8° |
| N9 | C25 | C24 | H47 | 118.6° | 118.8° |
| N9 | C25 | C24 | H44 | 166.7° | 80.8° |
| N9 | C25 | C24 | H45 | 69.9° | 155.3° |
| N9 | C25 | H46 | H47 | 123.9° | 122.3° |
| C22 | C21 | C23 | H41 | 123.4° | 121.1° |
| C21 | C22 | O7 | N10 | 177.3° | 179.9° |
| C22 | C21 | C23 | C24 | 154.6° | 97.2° |
| C22 | C21 | C23 | H42 | 36.2° | 21.2° |
| C22 | C21 | C23 | H43 | 86.9° | 144.5° |
| C21 | C22 | N10 | C26 | 179.8° | 180.0° |
| C21 | C22 | N10 | H48 | 0.2° | 0.1° |
| C22 | C21 | N9 | C20 | 60.7° | 59.6° |
| C23 | C21 | C22 | O7 | 109.4° | 117.8° |
| C21 | C23 | C24 | H42 | 118.4° | 118.4° |
| C21 | C23 | C24 | H43 | 118.5° | 118.3° |
| C21 | C23 | H42 | H43 | 124.4° | 123.3° |
| C21 | C23 | C24 | C25 | 52.6° | 35.6° |
| C21 | C23 | C24 | H44 | 170.9° | 82.6° |
| C21 | C23 | C24 | H45 | 65.7° | 153.5° |
| C23 | C21 | N9 | C20 | 176.2° | 178.9° |
| C23 | C21 | C22 | N10 | 68.2° | 62.2° |
| H41 | C21 | C22 | O7 | 12.8° | 121.1° |
| H41 | C21 | C23 | C24 | 81.9° | 141.7° |
| H41 | C21 | C23 | H42 | 159.7° | 99.9° |
| H41 | C21 | C23 | H43 | 36.5° | 23.4° |
| H41 | C21 | N9 | C20 | 65.4° | 61.5° |
| H41 | C21 | C22 | N10 | 169.6° | 59.0° |
| O7 | C22 | N10 | C26 | 2.7° | 0.1° |
| O7 | C22 | N10 | H48 | 177.3° | 180.0° |
| C24 | C23 | H42 | H43 | 124.4° | 123.2° |
| C23 | C24 | C25 | H44 | 118.3° | 118.1° |
| C23 | C24 | C25 | H45 | 118.3° | 118.0° |
| C23 | C24 | H44 | H45 | 124.8° | 123.9° |
| C23 | C24 | C25 | H46 | 167.0° | 81.6° |
| C23 | C24 | C25 | H47 | 70.3° | 156.0° |
| H42 | C23 | C24 | C25 | 65.9° | 154.1° |
| H42 | C23 | C24 | H44 | 52.4° | 35.8° |
| H42 | C23 | C24 | H45 | 175.9° | 88.0° |
| H43 | C23 | C24 | C25 | 171.0° | 82.7° |
| H43 | C23 | C24 | H44 | 70.7° | 159.1° |
| H43 | C23 | C24 | H45 | 52.8° | 35.2° |
| C25 | C24 | H44 | H45 | 124.8° | 123.9° |
| C24 | C25 | H46 | H47 | 123.9° | 122.4° |
| C24 | C25 | N9 | C20 | 151.6° | 155.8° |
| H44 | C24 | C25 | H46 | 74.7° | 160.4° |
| H44 | C24 | C25 | H47 | 48.0° | 38.0° |
| H45 | C24 | C25 | H46 | 48.8° | 36.5° |
| H45 | C24 | C25 | H47 | 171.5° | 85.9° |
| H46 | C25 | N9 | C20 | 32.9° | 85.3° |
| H47 | C25 | N9 | C20 | 89.8° | 37.0° |
| C26 | N10 | H48 | C22 | 180.0° | 179.9° |
| N10 | C26 | C27 | C28 | 116.3° | 120.0° |
| N10 | C26 | C27 | H49 | 122.3° | 119.9° |
| N10 | C26 | C28 | H49 | 123.4° | 120.0° |
| N10 | C26 | C27 | O8 | 79.5° | 0.0° |
| N10 | C26 | C28 | C29 | 70.3° | 65.0° |
| N10 | C26 | C28 | H50 | 49.6° | 55.0° |
| N10 | C26 | C28 | H51 | 169.7° | 175.0° |
| N10 | C26 | C27 | N13 | 101.2° | 180.0° |
| H48 | N10 | C26 | C27 | 107.1° | 25.0° |
| H48 | N10 | C26 | C28 | 8.1° | 95.0° |
| H48 | N10 | C26 | H49 | 131.0° | 145.0° |
| C27 | C26 | C28 | H49 | 121.5° | 120.0° |
| C26 | C27 | O8 | N13 | 179.3° | 180.0° |
| C27 | C26 | C28 | C29 | 174.6° | 175.0° |
| C27 | C26 | C28 | H50 | 65.4° | 65.0° |
| C27 | C26 | C28 | H51 | 54.6° | 55.0° |
| C26 | C27 | N13 | C32 | 177.2° | 180.0° |
| C26 | C27 | N13 | H56 | 2.8° | 0.0° |
| C27 | C26 | N10 | C22 | 73.0° | 155.0° |
| C28 | C26 | C27 | O8 | 36.9° | 120.0° |
| C26 | C28 | C29 | H50 | 119.9° | 120.0° |
| C26 | C28 | C29 | H51 | 120.0° | 120.0° |
| C26 | C28 | H50 | H51 | 120.1° | 120.0° |
| C26 | C28 | C29 | N11 | 76.6° | 95.0° |
| C26 | C28 | C29 | C30 | 103.4° | 85.3° |
| C28 | C26 | N10 | C22 | 171.9° | 85.0° |
| C28 | C26 | C27 | N13 | 142.5° | 60.0° |
| H49 | C26 | C27 | O8 | 158.2° | 120.0° |
| H49 | C26 | C28 | C29 | 53.1° | 55.0° |
| H49 | C26 | C28 | H50 | 173.1° | 175.0° |
| H49 | C26 | C28 | H51 | 66.9° | 65.0° |
| H49 | C26 | N10 | C22 | 49.0° | 35.1° |
| H49 | C26 | C27 | N13 | 21.1° | 60.0° |
| O8 | C27 | N13 | C32 | 3.5° | 0.0° |
| O8 | C27 | N13 | H56 | 176.6° | 180.0° |
| C29 | C28 | H50 | H51 | 120.1° | 120.0° |
| C28 | C29 | N11 | C30 | 179.9° | 179.7° |
| C28 | C29 | N11 | C31 | 180.0° | 180.0° |
| C28 | C29 | N11 | H52 | 0.0° | 0.1° |
| C28 | C29 | C30 | N12 | 179.9° | 180.0° |
| C28 | C29 | C30 | H53 | 0.1° | 0.1° |
| H50 | C28 | C29 | N11 | 163.5° | 24.9° |
| H50 | C28 | C29 | C30 | 16.6° | 154.7° |
| H51 | C28 | C29 | N11 | 43.4° | 145.0° |
| H51 | C28 | C29 | C30 | 136.7° | 34.7° |
| C29 | N11 | C31 | H52 | 180.0° | 180.0° |
| N11 | C29 | C30 | N12 | 0.0° | 0.3° |
| N11 | C29 | C30 | H53 | 179.9° | 179.8° |
| C29 | N11 | C31 | N12 | 0.1° | 0.2° |
| C29 | N11 | C31 | H54 | 179.9° | 180.0° |
| C30 | C29 | N11 | C31 | 0.0° | 0.3° |
| C30 | C29 | N11 | H52 | 179.9° | 179.8° |
| C29 | C30 | N12 | H53 | 180.0° | 179.9° |
| C29 | C30 | N12 | C31 | 0.1° | 0.2° |
| C29 | C30 | N12 | H55 | 179.9° | 179.9° |
| N11 | C31 | N12 | C30 | 0.1° | 0.0° |
| N11 | C31 | N12 | H54 | 180.0° | 179.8° |
| N11 | C31 | N12 | H55 | 179.9° | 179.8° |
| H52 | N11 | C31 | N12 | 179.9° | 179.9° |
| H52 | N11 | C31 | H54 | 0.1° | 0.1° |
| C30 | N12 | C31 | H55 | 180.0° | 179.7° |
| C30 | N12 | C31 | H54 | 179.9° | 179.8° |
| H53 | C30 | N12 | C31 | 179.9° | 179.9° |
| H53 | C30 | N12 | H55 | 0.1° | 0.1° |
| H54 | C31 | N12 | H55 | 0.1° | 0.1° |
| C32 | N13 | H56 | C27 | 180.0° | 180.0° |
| N13 | C32 | C33 | C34 | 118.7° | 120.0° |
| N13 | C32 | C33 | H57 | 126.1° | 120.0° |
| N13 | C32 | C34 | H57 | 116.3° | 120.0° |
| N13 | C32 | C33 | O9 | 105.5° | 0.0° |
| N13 | C32 | C34 | C35 | 43.5° | 65.0° |
| N13 | C32 | C34 | H58 | 163.7° | 55.0° |
| N13 | C32 | C34 | H59 | 76.6° | 175.0° |
| N13 | C32 | C33 | N15 | 84.9° | 180.0° |
| H56 | N13 | C32 | C33 | 20.9° | 25.0° |
| H56 | N13 | C32 | C34 | 97.8° | 95.0° |
| H56 | N13 | C32 | H57 | 146.6° | 144.9° |
| C33 | C32 | C34 | H57 | 115.3° | 120.0° |
| C32 | C33 | O9 | N15 | 170.6° | 180.0° |
| C33 | C32 | C34 | C35 | 84.9° | 175.0° |
| C33 | C32 | C34 | H58 | 35.3° | 65.0° |
| C33 | C32 | C34 | H59 | 155.0° | 55.0° |
| C32 | C33 | N15 | C39 | 9.8° | 121.4° |
| C33 | C32 | N13 | C27 | 159.2° | 155.0° |
| C34 | C32 | C33 | O9 | 13.2° | 120.0° |
| C32 | C34 | C35 | H58 | 120.1° | 120.1° |
| C32 | C34 | C35 | H59 | 120.1° | 120.0° |
| C32 | C34 | H58 | H59 | 119.6° | 120.0° |
| C32 | C34 | C35 | C36 | 166.0° | 180.0° |
| C32 | C34 | C35 | H60 | 73.7° | 60.0° |
| C32 | C34 | C35 | H61 | 45.8° | 60.0° |
| C34 | C32 | N13 | C27 | 82.2° | 85.0° |
| C34 | C32 | C33 | N15 | 156.4° | 60.0° |
| H57 | C32 | C33 | O9 | 128.4° | 119.9° |
| H57 | C32 | C34 | C35 | 159.8° | 55.0° |
| H57 | C32 | C34 | H58 | 80.0° | 175.0° |
| H57 | C32 | C34 | H59 | 39.7° | 65.0° |
| H57 | C32 | N13 | C27 | 33.5° | 35.0° |
| H57 | C32 | C33 | N15 | 41.2° | 60.0° |
| O9 | C33 | N15 | C39 | 179.3° | 58.6° |
| C35 | C34 | H58 | H59 | 119.6° | 120.0° |
| C34 | C35 | C36 | H60 | 120.3° | 120.0° |
| C34 | C35 | C36 | H61 | 120.3° | 120.0° |
| C34 | C35 | H60 | H61 | 119.1° | 120.1° |
| C34 | C35 | C36 | C37 | 123.1° | 180.0° |
| C34 | C35 | C36 | H62 | 3.0° | 60.0° |
| C34 | C35 | C36 | H63 | 116.8° | 60.0° |
| H58 | C34 | C35 | C36 | 45.9° | 60.0° |
| H58 | C34 | C35 | H60 | 166.2° | 179.9° |
| H58 | C34 | C35 | H61 | 74.4° | 60.0° |
| H59 | C34 | C35 | C36 | 73.8° | 60.0° |
| H59 | C34 | C35 | H60 | 46.5° | 59.9° |
| H59 | C34 | C35 | H61 | 165.9° | 180.0° |
| C36 | C35 | H60 | H61 | 119.1° | 119.9° |
| C35 | C36 | C37 | H62 | 120.1° | 120.0° |
| C35 | C36 | C37 | H63 | 120.1° | 120.0° |
| C35 | C36 | H62 | H63 | 119.6° | 119.9° |
| C35 | C36 | C37 | N14 | 115.6° | 180.0° |
| C35 | C36 | C37 | H64 | 5.0° | 60.0° |
| C35 | C36 | C37 | H65 | 124.0° | 60.0° |
| H60 | C35 | C36 | C37 | 116.6° | 60.0° |
| H60 | C35 | C36 | H62 | 123.3° | 180.0° |
| H60 | C35 | C36 | H63 | 3.5° | 60.0° |
| H61 | C35 | C36 | C37 | 2.8° | 60.0° |
| H61 | C35 | C36 | H62 | 117.3° | 60.0° |
| H61 | C35 | C36 | H63 | 123.0° | 180.0° |
| C37 | C36 | H62 | H63 | 119.7° | 120.0° |
| C36 | C37 | N14 | H64 | 120.5° | 120.0° |
| C36 | C37 | N14 | H65 | 120.5° | 120.0° |
| C36 | C37 | H64 | H65 | 118.5° | 120.0° |
| C36 | C37 | N14 | H66 | 180.0° | 60.0° |
| C36 | C37 | N14 | H67 | 60.0° | 60.0° |
| C36 | C37 | N14 | H68 | 60.0° | 180.0° |
| H62 | C36 | C37 | N14 | 124.3° | 60.0° |
| H62 | C36 | C37 | H64 | 115.1° | 180.0° |
| H62 | C36 | C37 | H65 | 3.9° | 60.0° |
| H63 | C36 | C37 | N14 | 4.5° | 60.0° |
| H63 | C36 | C37 | H64 | 125.1° | 60.0° |
| H63 | C36 | C37 | H65 | 116.0° | 179.9° |
| N14 | C37 | H64 | H65 | 118.4° | 120.0° |
| C37 | N14 | H66 | H67 | 120.0° | 120.0° |
| C37 | N14 | H66 | H68 | 120.0° | 120.0° |
| C37 | N14 | H67 | H68 | 120.0° | 120.0° |
| H64 | C37 | N14 | H66 | 59.5° | 180.0° |
| H64 | C37 | N14 | H67 | 179.5° | 59.9° |
| H64 | C37 | N14 | H68 | 60.5° | 60.0° |
| H65 | C37 | N14 | H66 | 59.5° | 60.0° |
| H65 | C37 | N14 | H67 | 60.5° | 180.0° |
| H65 | C37 | N14 | H68 | 179.5° | 60.0° |
| H66 | N14 | H67 | H68 | 120.0° | 120.0° |
| C39 | C38 | O10 | O11 | 178.9° | 180.0° |
| C38 | C39 | N15 | C40 | 179.7° | 180.0° |
| C38 | C39 | C40 | C42 | 179.5° | 66.2° |
| C38 | C39 | C40 | H69 | 58.1° | 53.8° |
| C38 | C39 | C40 | H70 | 57.1° | 173.8° |
| C39 | C38 | O11 | H79 | 178.9° | 180.0° |
| C38 | C39 | N15 | C33 | 176.8° | 176.2° |
| O10 | C38 | C39 | N15 | 0.9° | 180.0° |
| O10 | C38 | C39 | C40 | 179.4° | 0.0° |
| O10 | C38 | O11 | H79 | 0.0° | 0.1° |
| N15 | C39 | C40 | C42 | 0.8° | 113.8° |
| N15 | C39 | C40 | H69 | 121.6° | 126.2° |
| N15 | C39 | C40 | H70 | 123.2° | 6.2° |
| N15 | C39 | C38 | O11 | 178.0° | 0.0° |
| C39 | C40 | C42 | H69 | 122.4° | 120.0° |
| C39 | C40 | C42 | H70 | 122.4° | 120.0° |
| C39 | C40 | H69 | H70 | 111.9° | 120.0° |
| C39 | C40 | C42 | C41 | 179.8° | 180.0° |
| C39 | C40 | C42 | H73 | 60.1° | 60.0° |
| C39 | C40 | C42 | H74 | 60.5° | 59.9° |
| C40 | C39 | C38 | O11 | 1.7° | 180.0° |
| C40 | C39 | N15 | C33 | 3.5° | 3.8° |
| C42 | C40 | H69 | H70 | 111.9° | 119.9° |
| C40 | C42 | C41 | N16 | 105.5° | 180.0° |
| C40 | C42 | C41 | H71 | 15.1° | 59.9° |
| C40 | C42 | C41 | H72 | 133.9° | 60.0° |
| C40 | C42 | C41 | H73 | 119.7° | 120.0° |
| C40 | C42 | C41 | H74 | 119.6° | 120.0° |
| C40 | C42 | H73 | H74 | 121.0° | 119.9° |
| H69 | C40 | C42 | C41 | 57.8° | 60.0° |
| H69 | C40 | C42 | H73 | 177.5° | 180.0° |
| H69 | C40 | C42 | H74 | 61.8° | 60.1° |
| H70 | C40 | C42 | C41 | 57.4° | 60.0° |
| H70 | C40 | C42 | H73 | 62.3° | 60.0° |
| H70 | C40 | C42 | H74 | 177.0° | 180.0° |
| N16 | C41 | H71 | H72 | 118.1° | 120.1° |
| N16 | C41 | H71 | C42 | 123.8° | 120.0° |
| N16 | C41 | H72 | C42 | 123.8° | 120.0° |
| C41 | N16 | C43 | H78 | 180.0° | 180.0° |
| N16 | C41 | C42 | H73 | 14.2° | 60.0° |
| N16 | C41 | C42 | H74 | 134.8° | 60.0° |
| C41 | N16 | C43 | N18 | 0.5° | 180.0° |
| C41 | N16 | C43 | N17 | 179.7° | 0.0° |
| H71 | C41 | H72 | C42 | 118.1° | 120.0° |
| H71 | C41 | N16 | C43 | 103.5° | 60.0° |
| H71 | C41 | C42 | H73 | 134.8° | 60.1° |
| H71 | C41 | C42 | H74 | 104.5° | 180.0° |
| H71 | C41 | N16 | H78 | 76.6° | 120.0° |
| H72 | C41 | N16 | C43 | 15.3° | 60.0° |
| H72 | C41 | C42 | H73 | 106.5° | 180.0° |
| H72 | C41 | C42 | H74 | 14.2° | 60.0° |
| H72 | C41 | N16 | H78 | 164.7° | 120.0° |
| C43 | N16 | C41 | C42 | 136.0° | 180.0° |
| N16 | C43 | N18 | N17 | 179.9° | 180.0° |
| N16 | C43 | N17 | H75 | 179.9° | 0.0° |
| N16 | C43 | N18 | H76 | 179.9° | 179.9° |
| N16 | C43 | N17 | H77 | 0.1° | 180.0° |
| C41 | C42 | H73 | H74 | 121.0° | 120.0° |
| C42 | C41 | N16 | H78 | 44.0° | 0.0° |
| N18 | C43 | N17 | H75 | 0.0° | 180.0° |
| N18 | C43 | N17 | H77 | 180.0° | 0.0° |
| N18 | C43 | N16 | H78 | 179.5° | 0.0° |
| C43 | N17 | H75 | H77 | 180.0° | 180.0° |
| N17 | C43 | N18 | H76 | 0.0° | 0.1° |
| N17 | C43 | N16 | H78 | 0.4° | 180.0° |
