PRD_002230
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 | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.25Å | |
| C4 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | O4 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | N3 | sing | 1.47Å | 1.48Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| N3 | H18 | sing | 1.01Å | 1.00Å | |
| N3 | H19 | sing | 1.01Å | 1.00Å | |
| N4 | C11 | sing | 1.46Å | 1.45Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | O5 | sing | 1.43Å | 1.42Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| O5 | P1 | sing | 1.61Å | 1.61Å | |
| C13 | O6 | doub | 1.21Å | 1.23Å | |
| P1 | O7 | doub | 1.48Å | 1.61Å | |
| P1 | O8 | sing | 1.61Å | 1.61Å | |
| P1 | O9 | sing | 1.61Å | 1.61Å | |
| O8 | H24 | sing | 0.97Å | 0.95Å | |
| O9 | H25 | sing | 0.97Å | 0.95Å | |
| N5 | C14 | sing | 1.47Å | 1.45Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.55Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | O10 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| N6 | C20 | sing | 1.46Å | 1.45Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | O11 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | O12 | doub | 1.21Å | 1.25Å | |
| C24 | O13 | sing | 1.34Å | 1.25Å | |
| O13 | H43 | sing | 0.97Å | 0.95Å | |
| N7 | C25 | sing | 1.46Å | 1.45Å | |
| N7 | H44 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | O14 | doub | 1.21Å | 1.23Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| N8 | C30 | sing | 1.47Å | 1.45Å | |
| N8 | H53 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.44Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | O15 | doub | 1.21Å | 1.22Å | |
| N9 | C32 | sing | 1.46Å | 1.50Å | |
| N9 | H56 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | O16 | doub | 1.21Å | 1.19Å | |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C34 | H59 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | H60 | sing | 1.09Å | 1.10Å | |
| C35 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | N10 | sing | 1.47Å | 1.47Å | |
| C36 | H62 | sing | 1.09Å | 1.10Å | |
| C36 | H63 | sing | 1.09Å | 1.10Å | |
| N10 | C37 | sing | 1.37Å | 1.39Å | |
| N10 | H64 | sing | 0.97Å | 1.00Å | |
| C37 | N11 | sing | 1.33Å | 1.28Å | |
| C37 | N12 | doub | 1.33Å | 1.35Å | |
| N11 | H65 | sing | 0.97Å | 1.00Å | |
| N11 | H66 | sing | 0.97Å | 1.00Å | |
| N12 | H67 | sing | 0.97Å | 1.00Å | |
| N12 | H68 | sing | 0.97Å | 1.00Å | |
| C38 | H69 | sing | 1.09Å | 1.10Å | |
| C38 | H70 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.51Å | 34.00Å | |
| C39 | C40 | sing | 1.40Å | 0.00Å | Aromatic |
| C40 | C41 | doub | 1.40Å | 0.00Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 0.00Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 0.00Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 0.00Å | Aromatic |
| C44 | C39 | doub | 1.38Å | 0.00Å | Aromatic |
| C41 | C45 | sing | 1.51Å | 0.00Å | |
| C43 | C46 | sing | 1.51Å | 0.00Å | |
| C40 | C47 | sing | 1.48Å | 0.00Å | |
| C47 | O17 | doub | 1.22Å | 0.00Å | |
| C47 | O18 | sing | 1.35Å | 0.00Å | |
| O18 | C48 | sing | 1.45Å | 0.00Å | |
| C42 | H71 | sing | 1.08Å | 0.00Å | |
| C44 | H72 | sing | 1.08Å | 0.00Å | |
| C45 | H73 | sing | 1.09Å | 0.00Å | |
| C45 | H74 | sing | 1.09Å | 0.00Å | |
| C45 | H75 | sing | 1.09Å | 0.00Å | |
| C46 | H76 | sing | 1.09Å | 0.00Å | |
| C46 | H77 | sing | 1.09Å | 0.00Å | |
| C46 | H78 | sing | 1.09Å | 0.00Å | |
| C48 | H79 | sing | 1.09Å | 0.00Å | |
| C48 | H80 | sing | 1.09Å | 0.00Å | |
| C48 | H81 | sing | 1.09Å | 0.00Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C6 | N4 | sing | 1.35Å | 1.33Å | |
| C13 | N5 | sing | 1.35Å | 1.33Å | |
| C15 | N6 | sing | 1.35Å | 1.33Å | |
| C21 | N7 | sing | 1.35Å | 1.33Å | |
| C26 | N8 | sing | 1.35Å | 1.26Å | |
| C31 | N9 | sing | 1.35Å | 1.30Å | |
| C33 | C38 | sing | 1.51Å | 1.35Å |
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 | 111.6° | 109.5° |
| N1 | C1 | C3 | 110.8° | 109.4° |
| N1 | C1 | H3 | 108.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 109.8° | 109.5° |
| C2 | C1 | H3 | 108.1° | 109.5° |
| C1 | C2 | O1 | 120.3° | 120.0° |
| C1 | C2 | N2 | 117.1° | 120.0° |
| C3 | C1 | H3 | 108.0° | 109.4° |
| C1 | C3 | C4 | 112.8° | 109.5° |
| C1 | C3 | H4 | 108.6° | 109.5° |
| C1 | C3 | H5 | 108.6° | 109.4° |
| O1 | C2 | N2 | 122.6° | 120.0° |
| C4 | C3 | H4 | 108.7° | 109.5° |
| C4 | C3 | H5 | 108.7° | 109.5° |
| C3 | C4 | O2 | 118.6° | 120.0° |
| C3 | C4 | O3 | 118.3° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| O2 | C4 | O3 | 123.1° | 120.0° |
| C4 | O3 | H6 | 109.5° | 117.0° |
| C5 | N2 | H7 | 119.9° | 120.0° |
| N2 | C5 | C6 | 107.5° | 109.5° |
| N2 | C5 | C7 | 111.9° | 109.5° |
| N2 | C5 | H8 | 109.7° | 109.5° |
| C5 | N2 | C2 | 120.3° | 120.0° |
| H7 | N2 | C2 | 119.8° | 120.0° |
| C6 | C5 | C7 | 110.2° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.4° |
| C5 | C6 | O4 | 120.0° | 120.0° |
| C5 | C6 | N4 | 116.8° | 120.0° |
| C7 | C5 | H8 | 108.7° | 109.5° |
| C5 | C7 | C8 | 114.4° | 109.5° |
| C5 | C7 | H9 | 108.2° | 109.5° |
| C5 | C7 | H10 | 108.2° | 109.5° |
| O4 | C6 | N4 | 123.2° | 120.0° |
| C8 | C7 | H9 | 108.2° | 109.5° |
| C8 | C7 | H10 | 108.2° | 109.5° |
| C7 | C8 | C9 | 112.7° | 109.5° |
| C7 | C8 | H11 | 108.7° | 109.5° |
| C7 | C8 | H12 | 108.7° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| C9 | C8 | H11 | 108.7° | 109.5° |
| C9 | C8 | H12 | 108.7° | 109.4° |
| C8 | C9 | C10 | 113.1° | 109.5° |
| C8 | C9 | H13 | 108.6° | 109.5° |
| C8 | C9 | H14 | 108.6° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| C10 | C9 | H13 | 108.6° | 109.5° |
| C10 | C9 | H14 | 108.5° | 109.4° |
| C9 | C10 | N3 | 111.6° | 109.5° |
| C9 | C10 | H15 | 108.9° | 109.5° |
| C9 | C10 | H16 | 108.9° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| N3 | C10 | H15 | 109.0° | 109.5° |
| N3 | C10 | H16 | 109.0° | 109.5° |
| C10 | N3 | H17 | 109.5° | 109.5° |
| C10 | N3 | H18 | 109.5° | 109.4° |
| C10 | N3 | H19 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | N3 | H18 | 109.5° | 109.5° |
| H17 | N3 | H19 | 109.4° | 109.5° |
| H18 | N3 | H19 | 109.5° | 109.5° |
| C11 | N4 | H20 | 119.4° | 120.0° |
| N4 | C11 | C12 | 110.6° | 109.5° |
| N4 | C11 | C13 | 109.6° | 109.5° |
| N4 | C11 | H21 | 109.6° | 109.5° |
| C11 | N4 | C6 | 121.1° | 120.0° |
| H20 | N4 | C6 | 119.4° | 120.0° |
| C12 | C11 | C13 | 109.7° | 109.5° |
| C12 | C11 | H21 | 108.6° | 109.5° |
| C11 | C12 | O5 | 111.1° | 109.5° |
| C11 | C12 | H22 | 109.0° | 109.5° |
| C11 | C12 | H23 | 109.1° | 109.5° |
| C13 | C11 | H21 | 108.7° | 109.4° |
| C11 | C13 | O6 | 120.7° | 120.0° |
| C11 | C13 | N5 | 116.1° | 120.0° |
| O5 | C12 | H22 | 109.1° | 109.4° |
| O5 | C12 | H23 | 109.1° | 109.5° |
| C12 | O5 | P1 | 110.6° | 123.0° |
| H22 | C12 | H23 | 109.4° | 109.5° |
| O5 | P1 | O7 | 109.8° | 109.5° |
| O5 | P1 | O8 | 109.2° | 109.5° |
| O5 | P1 | O9 | 109.7° | 109.5° |
| O6 | C13 | N5 | 123.2° | 120.0° |
| O7 | P1 | O8 | 109.4° | 109.5° |
| O7 | P1 | O9 | 109.5° | 109.5° |
| O8 | P1 | O9 | 109.2° | 109.5° |
| P1 | O8 | H24 | 109.5° | 114.0° |
| P1 | O9 | H25 | 109.5° | 114.0° |
| C14 | N5 | H26 | 119.3° | 120.0° |
| N5 | C14 | C15 | 108.1° | 109.5° |
| N5 | C14 | C16 | 111.9° | 109.4° |
| N5 | C14 | H27 | 109.4° | 109.5° |
| C14 | N5 | C13 | 121.4° | 120.0° |
| H26 | N5 | C13 | 119.3° | 120.0° |
| C15 | C14 | C16 | 110.6° | 109.5° |
| C15 | C14 | H27 | 108.5° | 109.5° |
| C14 | C15 | O10 | 120.8° | 120.0° |
| C14 | C15 | N6 | 116.2° | 120.0° |
| C16 | C14 | H27 | 108.2° | 109.4° |
| C14 | C16 | C17 | 109.5° | 109.5° |
| C14 | C16 | C18 | 110.9° | 109.5° |
| C14 | C16 | H28 | 108.4° | 109.5° |
| O10 | C15 | N6 | 123.0° | 120.0° |
| C17 | C16 | C18 | 110.7° | 109.5° |
| C17 | C16 | H28 | 108.6° | 109.4° |
| C16 | C17 | C19 | 115.3° | 109.5° |
| C16 | C17 | H29 | 108.0° | 109.5° |
| C16 | C17 | H30 | 108.0° | 109.5° |
| C18 | C16 | H28 | 108.7° | 109.5° |
| C16 | C18 | H31 | 109.5° | 109.4° |
| C16 | C18 | H32 | 109.4° | 109.5° |
| C16 | C18 | H33 | 109.5° | 109.4° |
| C19 | C17 | H29 | 108.0° | 109.4° |
| C19 | C17 | H30 | 108.0° | 109.4° |
| C17 | C19 | H34 | 109.5° | 109.5° |
| C17 | C19 | H35 | 109.4° | 109.4° |
| C17 | C19 | H36 | 109.5° | 109.5° |
| H29 | C17 | H30 | 109.5° | 109.4° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| H31 | C18 | H33 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| H34 | C19 | H36 | 109.5° | 109.5° |
| H35 | C19 | H36 | 109.5° | 109.4° |
| C20 | N6 | H37 | 119.5° | 120.0° |
| N6 | C20 | C21 | 110.5° | 109.5° |
| N6 | C20 | C22 | 110.7° | 109.5° |
| N6 | C20 | H38 | 109.0° | 109.5° |
| C20 | N6 | C15 | 121.2° | 120.0° |
| H37 | N6 | C15 | 119.4° | 120.0° |
| C21 | C20 | C22 | 110.4° | 109.5° |
| C21 | C20 | H38 | 108.1° | 109.4° |
| C20 | C21 | O11 | 121.1° | 119.9° |
| C20 | C21 | N7 | 115.3° | 120.0° |
| C22 | C20 | H38 | 108.0° | 109.5° |
| C20 | C22 | C23 | 114.0° | 109.5° |
| C20 | C22 | H39 | 108.3° | 109.5° |
| C20 | C22 | H40 | 108.3° | 109.5° |
| O11 | C21 | N7 | 123.6° | 120.1° |
| C23 | C22 | H39 | 108.3° | 109.5° |
| C23 | C22 | H40 | 108.3° | 109.4° |
| C22 | C23 | C24 | 112.6° | 109.5° |
| C22 | C23 | H41 | 108.7° | 109.5° |
| C22 | C23 | H42 | 108.7° | 109.4° |
| H39 | C22 | H40 | 109.5° | 109.4° |
| C24 | C23 | H41 | 108.7° | 109.5° |
| C24 | C23 | H42 | 108.7° | 109.5° |
| C23 | C24 | O12 | 118.7° | 120.0° |
| C23 | C24 | O13 | 118.5° | 120.0° |
| H41 | C23 | H42 | 109.5° | 109.4° |
| O12 | C24 | O13 | 122.8° | 120.0° |
| C24 | O13 | H43 | 109.5° | 117.0° |
| C25 | N7 | H44 | 118.6° | 120.1° |
| N7 | C25 | C26 | 110.1° | 109.5° |
| N7 | C25 | C27 | 110.0° | 109.5° |
| N7 | C25 | H45 | 109.2° | 109.5° |
| C25 | N7 | C21 | 122.8° | 120.0° |
| H44 | N7 | C21 | 118.6° | 120.0° |
| C26 | C25 | C27 | 111.4° | 109.5° |
| C26 | C25 | H45 | 108.2° | 109.5° |
| C25 | C26 | O14 | 121.0° | 120.0° |
| C25 | C26 | N8 | 116.7° | 120.1° |
| C27 | C25 | H45 | 107.9° | 109.4° |
| C25 | C27 | C28 | 112.2° | 109.5° |
| C25 | C27 | C29 | 109.8° | 109.5° |
| C25 | C27 | H46 | 107.8° | 109.5° |
| O14 | C26 | N8 | 122.4° | 119.9° |
| C28 | C27 | C29 | 110.6° | 109.5° |
| C28 | C27 | H46 | 108.1° | 109.4° |
| C27 | C28 | H47 | 109.5° | 109.4° |
| C27 | C28 | H48 | 109.5° | 109.4° |
| C27 | C28 | H49 | 109.5° | 109.4° |
| C29 | C27 | H46 | 108.1° | 109.5° |
| C27 | C29 | H50 | 109.5° | 109.5° |
| C27 | C29 | H51 | 109.4° | 109.5° |
| C27 | C29 | H52 | 109.5° | 109.5° |
| H47 | C28 | H48 | 109.5° | 109.5° |
| H47 | C28 | H49 | 109.5° | 109.5° |
| H48 | C28 | H49 | 109.5° | 109.5° |
| H50 | C29 | H51 | 109.5° | 109.5° |
| H50 | C29 | H52 | 109.4° | 109.5° |
| H51 | C29 | H52 | 109.5° | 109.5° |
| C30 | N8 | H53 | 118.4° | 120.0° |
| N8 | C30 | C31 | 114.3° | 109.5° |
| N8 | C30 | H54 | 108.2° | 109.4° |
| N8 | C30 | H55 | 108.2° | 109.5° |
| C30 | N8 | C26 | 123.1° | 120.0° |
| H53 | N8 | C26 | 118.5° | 120.0° |
| C31 | C30 | H54 | 108.3° | 109.5° |
| C31 | C30 | H55 | 108.3° | 109.5° |
| C30 | C31 | O15 | 119.3° | 120.0° |
| C30 | C31 | N9 | 113.9° | 120.0° |
| H54 | C30 | H55 | 109.5° | 109.5° |
| O15 | C31 | N9 | 126.7° | 120.0° |
| C32 | N9 | H56 | 114.3° | 120.0° |
| N9 | C32 | C33 | 117.2° | 109.5° |
| N9 | C32 | C34 | 134.9° | 109.5° |
| N9 | C32 | H57 | 96.6° | 109.5° |
| C32 | N9 | C31 | 131.3° | 120.0° |
| H56 | N9 | C31 | 114.3° | 120.0° |
| C33 | C32 | C34 | 103.9° | 109.4° |
| C33 | C32 | H57 | 96.6° | 109.5° |
| C32 | C33 | O16 | 126.8° | 120.0° |
| C32 | C33 | C38 | 102.9° | 120.0° |
| C34 | C32 | H57 | 96.5° | 109.5° |
| C32 | C34 | C35 | 111.2° | 109.4° |
| C32 | C34 | H58 | 109.1° | 109.5° |
| C32 | C34 | H59 | 109.0° | 109.5° |
| O16 | C33 | C38 | 128.8° | 120.0° |
| C35 | C34 | H58 | 109.0° | 109.4° |
| C35 | C34 | H59 | 109.0° | 109.4° |
| C34 | C35 | C36 | 113.4° | 109.5° |
| C34 | C35 | H60 | 108.5° | 109.5° |
| C34 | C35 | H61 | 108.5° | 109.4° |
| H58 | C34 | H59 | 109.5° | 109.5° |
| C36 | C35 | H60 | 108.5° | 109.5° |
| C36 | C35 | H61 | 108.4° | 109.5° |
| C35 | C36 | N10 | 112.7° | 109.4° |
| C35 | C36 | H62 | 108.7° | 109.5° |
| C35 | C36 | H63 | 108.7° | 109.5° |
| H60 | C35 | H61 | 109.5° | 109.5° |
| N10 | C36 | H62 | 108.7° | 109.5° |
| N10 | C36 | H63 | 108.7° | 109.5° |
| C36 | N10 | C37 | 115.2° | 120.0° |
| C36 | N10 | H64 | 122.4° | 120.0° |
| H62 | C36 | H63 | 109.5° | 109.5° |
| C37 | N10 | H64 | 122.4° | 120.0° |
| N10 | C37 | N11 | 123.5° | 120.0° |
| N10 | C37 | N12 | 117.1° | 120.0° |
| N11 | C37 | N12 | 119.4° | 120.0° |
| C37 | N11 | H65 | 120.0° | 120.0° |
| C37 | N11 | H66 | 120.0° | 120.0° |
| C37 | N12 | H67 | 120.0° | 120.0° |
| C37 | N12 | H68 | 120.0° | 120.0° |
| H65 | N11 | H66 | 120.0° | 120.1° |
| H67 | N12 | H68 | 120.0° | 120.0° |
| H69 | C38 | H70 | 109.5° | 109.5° |
| H69 | C38 | C39 | 118.0° | 109.5° |
| H69 | C38 | C33 | 118.0° | 109.5° |
| H70 | C38 | C39 | 118.0° | 109.5° |
| H70 | C38 | C33 | 118.0° | 109.5° |
| C38 | C39 | C40 | 90.0° | 120.1° |
| C38 | C39 | C44 | 90.0° | 120.1° |
| C39 | C38 | C33 | 71.0° | 109.5° |
| C39 | C40 | C41 | 90.0° | 119.7° |
| C40 | C39 | C44 | 90.0° | 119.8° |
| C39 | C40 | C47 | 90.0° | 120.1° |
| C40 | C41 | C42 | 90.0° | 119.8° |
| C40 | C41 | C45 | 90.0° | 120.1° |
| C41 | C40 | C47 | 90.0° | 120.1° |
| C41 | C42 | C43 | 90.0° | 120.1° |
| C42 | C41 | C45 | 90.0° | 120.1° |
| C41 | C42 | H71 | 90.0° | 119.9° |
| C42 | C43 | C44 | 90.0° | 120.3° |
| C42 | C43 | C46 | 90.0° | 119.8° |
| C43 | C42 | H71 | 90.0° | 120.0° |
| C43 | C44 | C39 | 90.0° | 120.1° |
| C44 | C43 | C46 | 90.0° | 119.8° |
| C43 | C44 | H72 | 90.0° | 119.9° |
| C39 | C44 | H72 | 90.0° | 120.0° |
| C41 | C45 | H73 | 90.0° | 109.5° |
| C41 | C45 | H74 | 90.0° | 109.5° |
| C41 | C45 | H75 | 90.0° | 109.5° |
| C43 | C46 | H76 | 90.0° | 109.5° |
| C43 | C46 | H77 | 90.0° | 109.5° |
| C43 | C46 | H78 | 90.0° | 109.5° |
| C40 | C47 | O17 | 90.0° | 120.0° |
| C40 | C47 | O18 | 90.0° | 120.0° |
| O17 | C47 | O18 | 90.0° | 120.0° |
| C47 | O18 | C48 | 90.0° | 117.0° |
| O18 | C48 | H79 | 90.0° | 109.5° |
| O18 | C48 | H80 | 90.0° | 109.5° |
| O18 | C48 | H81 | 90.0° | 109.4° |
| H73 | C45 | H74 | 90.0° | 109.4° |
| H73 | C45 | H75 | 90.0° | 109.5° |
| H74 | C45 | H75 | 90.0° | 109.4° |
| H76 | C46 | H77 | 90.0° | 109.5° |
| H76 | C46 | H78 | 90.0° | 109.4° |
| H77 | C46 | H78 | 90.0° | 109.5° |
| H79 | C48 | H80 | 90.0° | 109.5° |
| H79 | C48 | H81 | 90.0° | 109.5° |
| H80 | C48 | H81 | 90.0° | 109.4° |
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 | 123.2° | 119.9° |
| N1 | C1 | C2 | H3 | 119.2° | 120.1° |
| N1 | C1 | C3 | H3 | 118.7° | 120.0° |
| N1 | C1 | C2 | O1 | 176.1° | 19.9° |
| N1 | C1 | C3 | C4 | 56.9° | 65.0° |
| N1 | C1 | C3 | H4 | 63.6° | 55.0° |
| N1 | C1 | C3 | H5 | 177.4° | 175.0° |
| N1 | C1 | C2 | N2 | 4.4° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 57.4° | 60.0° |
| H1 | N1 | C1 | H3 | 61.0° | 179.9° |
| H2 | N1 | C1 | C2 | 60.0° | 176.1° |
| H2 | N1 | C1 | C3 | 177.4° | 64.0° |
| H2 | N1 | C1 | H3 | 59.0° | 56.0° |
| C2 | C1 | C3 | H3 | 117.7° | 120.0° |
| C1 | C2 | O1 | N2 | 179.4° | 180.0° |
| C2 | C1 | C3 | C4 | 179.4° | 175.0° |
| C2 | C1 | C3 | H4 | 60.1° | 65.0° |
| C2 | C1 | C3 | H5 | 58.9° | 55.0° |
| C1 | C2 | N2 | C5 | 167.6° | 179.9° |
| C1 | C2 | N2 | H7 | 12.4° | 0.0° |
| C3 | C1 | C2 | O1 | 60.7° | 100.0° |
| C1 | C3 | C4 | H4 | 120.5° | 120.0° |
| C1 | C3 | C4 | H5 | 120.5° | 120.0° |
| C1 | C3 | H4 | H5 | 118.5° | 119.9° |
| C1 | C3 | C4 | O2 | 30.1° | 0.1° |
| C1 | C3 | C4 | O3 | 150.1° | 180.0° |
| C3 | C1 | C2 | N2 | 118.8° | 80.0° |
| H3 | C1 | C2 | O1 | 56.9° | 140.0° |
| H3 | C1 | C3 | C4 | 61.8° | 55.0° |
| H3 | C1 | C3 | H4 | 177.7° | 175.0° |
| H3 | C1 | C3 | H5 | 58.7° | 65.0° |
| H3 | C1 | C2 | N2 | 123.6° | 39.9° |
| O1 | C2 | N2 | C5 | 12.9° | 0.0° |
| O1 | C2 | N2 | H7 | 167.1° | 179.9° |
| C4 | C3 | H4 | H5 | 118.5° | 120.0° |
| C3 | C4 | O2 | O3 | 179.8° | 180.0° |
| C3 | C4 | O3 | H6 | 179.8° | 180.0° |
| H4 | C3 | C4 | O2 | 150.6° | 120.0° |
| H4 | C3 | C4 | O3 | 29.6° | 60.0° |
| H5 | C3 | C4 | O2 | 90.4° | 120.0° |
| H5 | C3 | C4 | O3 | 89.4° | 60.0° |
| O2 | C4 | O3 | H6 | 0.0° | 0.0° |
| C5 | N2 | H7 | C2 | 180.0° | 179.9° |
| N2 | C5 | C6 | C7 | 122.2° | 120.1° |
| N2 | C5 | C6 | H8 | 118.7° | 120.0° |
| N2 | C5 | C7 | H8 | 121.3° | 120.0° |
| N2 | C5 | C6 | O4 | 37.1° | 0.1° |
| N2 | C5 | C7 | C8 | 82.2° | 65.0° |
| N2 | C5 | C7 | H9 | 38.5° | 55.0° |
| N2 | C5 | C7 | H10 | 157.0° | 175.0° |
| N2 | C5 | C6 | N4 | 142.2° | 180.0° |
| H7 | N2 | C5 | C6 | 121.5° | 25.1° |
| H7 | N2 | C5 | C7 | 0.4° | 94.9° |
| H7 | N2 | C5 | H8 | 120.3° | 145.1° |
| C6 | C5 | C7 | H8 | 119.2° | 120.0° |
| C5 | C6 | O4 | N4 | 179.3° | 179.9° |
| C6 | C5 | C7 | C8 | 158.3° | 175.0° |
| C6 | C5 | C7 | H9 | 81.0° | 65.0° |
| C6 | C5 | C7 | H10 | 37.5° | 55.0° |
| C5 | C6 | N4 | C11 | 179.8° | 180.0° |
| C5 | C6 | N4 | H20 | 0.2° | 0.1° |
| C6 | C5 | N2 | C2 | 58.5° | 155.0° |
| C7 | C5 | C6 | O4 | 85.0° | 120.0° |
| C5 | C7 | C8 | H9 | 120.7° | 120.0° |
| C5 | C7 | C8 | H10 | 120.7° | 120.0° |
| C5 | C7 | H9 | H10 | 117.8° | 120.0° |
| C5 | C7 | C8 | C9 | 167.6° | 179.9° |
| C5 | C7 | C8 | H11 | 71.9° | 60.0° |
| C5 | C7 | C8 | H12 | 47.1° | 60.0° |
| C7 | C5 | N2 | C2 | 179.6° | 85.0° |
| C7 | C5 | C6 | N4 | 95.6° | 59.9° |
| H8 | C5 | C6 | O4 | 155.9° | 120.0° |
| H8 | C5 | C7 | C8 | 39.0° | 55.0° |
| H8 | C5 | C7 | H9 | 159.8° | 175.0° |
| H8 | C5 | C7 | H10 | 81.7° | 65.0° |
| H8 | C5 | N2 | C2 | 59.7° | 35.0° |
| H8 | C5 | C6 | N4 | 23.5° | 60.0° |
| O4 | C6 | N4 | C11 | 0.9° | 0.1° |
| O4 | C6 | N4 | H20 | 179.2° | 180.0° |
| C8 | C7 | H9 | H10 | 117.7° | 120.0° |
| C7 | C8 | C9 | H11 | 120.5° | 120.0° |
| C7 | C8 | C9 | H12 | 120.5° | 119.9° |
| C7 | C8 | H11 | H12 | 118.5° | 120.0° |
| C7 | C8 | C9 | C10 | 48.4° | 180.0° |
| C7 | C8 | C9 | H13 | 168.9° | 60.0° |
| C7 | C8 | C9 | H14 | 72.1° | 60.1° |
| H9 | C7 | C8 | C9 | 46.9° | 59.9° |
| H9 | C7 | C8 | H11 | 167.3° | 180.0° |
| H9 | C7 | C8 | H12 | 73.6° | 60.0° |
| H10 | C7 | C8 | C9 | 71.7° | 60.0° |
| H10 | C7 | C8 | H11 | 48.8° | 60.0° |
| H10 | C7 | C8 | H12 | 167.9° | 180.0° |
| C9 | C8 | H11 | H12 | 118.6° | 120.0° |
| C8 | C9 | C10 | H13 | 120.5° | 120.1° |
| C8 | C9 | C10 | H14 | 120.5° | 119.9° |
| C8 | C9 | H13 | H14 | 118.4° | 120.0° |
| C8 | C9 | C10 | N3 | 164.5° | 180.0° |
| C8 | C9 | C10 | H15 | 44.2° | 59.9° |
| C8 | C9 | C10 | H16 | 75.2° | 60.0° |
| H11 | C8 | C9 | C10 | 72.1° | 59.9° |
| H11 | C8 | C9 | H13 | 48.4° | NaN° |
| H11 | C8 | C9 | H14 | 167.4° | 60.0° |
| H12 | C8 | C9 | C10 | 168.8° | 60.1° |
| H12 | C8 | C9 | H13 | 70.6° | 60.0° |
| H12 | C8 | C9 | H14 | 48.3° | 180.0° |
| C10 | C9 | H13 | H14 | 118.3° | 120.0° |
| C9 | C10 | N3 | H15 | 120.3° | 120.1° |
| C9 | C10 | N3 | H16 | 120.3° | 120.0° |
| C9 | C10 | H15 | H16 | 119.0° | 120.0° |
| C9 | C10 | N3 | H17 | 180.0° | 179.9° |
| C9 | C10 | N3 | H18 | 60.0° | 59.9° |
| C9 | C10 | N3 | H19 | 60.0° | 60.0° |
| H13 | C9 | C10 | N3 | 75.0° | 59.9° |
| H13 | C9 | C10 | H15 | 164.7° | 180.0° |
| H13 | C9 | C10 | H16 | 45.4° | 60.1° |
| H14 | C9 | C10 | N3 | 44.0° | 60.0° |
| H14 | C9 | C10 | H15 | 76.4° | 60.0° |
| H14 | C9 | C10 | H16 | 164.3° | 180.0° |
| N3 | C10 | H15 | H16 | 119.1° | 120.0° |
| C10 | N3 | H17 | H18 | 120.0° | 120.0° |
| C10 | N3 | H17 | H19 | 120.0° | 120.0° |
| C10 | N3 | H18 | H19 | 120.0° | 119.9° |
| H15 | C10 | N3 | H17 | 59.7° | 60.0° |
| H15 | C10 | N3 | H18 | 179.7° | 180.0° |
| H15 | C10 | N3 | H19 | 60.3° | 60.1° |
| H16 | C10 | N3 | H17 | 59.7° | 59.9° |
| H16 | C10 | N3 | H18 | 60.3° | 60.1° |
| H16 | C10 | N3 | H19 | 179.7° | 180.0° |
| H17 | N3 | H18 | H19 | 120.0° | 120.0° |
| C11 | N4 | H20 | C6 | 180.0° | 180.0° |
| N4 | C11 | C12 | C13 | 121.1° | 120.0° |
| N4 | C11 | C12 | H21 | 120.2° | 120.0° |
| N4 | C11 | C13 | H21 | 119.7° | 120.0° |
| N4 | C11 | C12 | O5 | 58.3° | 65.0° |
| N4 | C11 | C12 | H22 | 61.9° | 175.0° |
| N4 | C11 | C12 | H23 | 178.6° | 55.0° |
| N4 | C11 | C13 | O6 | 39.1° | 0.1° |
| N4 | C11 | C13 | N5 | 139.7° | 180.0° |
| H20 | N4 | C11 | C12 | 0.3° | 95.0° |
| H20 | N4 | C11 | C13 | 121.4° | 25.0° |
| H20 | N4 | C11 | H21 | 119.4° | 145.0° |
| C12 | C11 | C13 | H21 | 118.6° | 120.0° |
| C11 | C12 | O5 | H22 | 120.2° | 120.0° |
| C11 | C12 | O5 | H23 | 120.3° | 120.0° |
| C11 | C12 | H22 | H23 | 119.2° | 120.0° |
| C11 | C12 | O5 | P1 | 166.3° | 180.0° |
| C12 | C11 | C13 | O6 | 82.5° | 120.0° |
| C12 | C11 | N4 | C6 | 179.7° | 85.0° |
| C12 | C11 | C13 | N5 | 98.7° | 59.9° |
| C13 | C11 | C12 | O5 | 179.4° | 55.0° |
| C13 | C11 | C12 | H22 | 59.1° | 64.9° |
| C13 | C11 | C12 | H23 | 60.3° | 175.0° |
| C11 | C13 | O6 | N5 | 178.7° | 179.9° |
| C11 | C13 | N5 | C14 | 174.2° | 180.0° |
| C11 | C13 | N5 | H26 | 5.8° | 0.1° |
| C13 | C11 | N4 | C6 | 58.6° | 155.0° |
| H21 | C11 | C12 | O5 | 61.9° | 175.0° |
| H21 | C11 | C12 | H22 | 177.8° | 55.0° |
| H21 | C11 | C12 | H23 | 58.4° | 65.1° |
| H21 | C11 | C13 | O6 | 158.9° | 120.0° |
| H21 | C11 | N4 | C6 | 60.6° | 35.1° |
| H21 | C11 | C13 | N5 | 19.9° | 60.1° |
| O5 | C12 | H22 | H23 | 119.3° | 120.0° |
| C12 | O5 | P1 | O7 | 63.0° | 55.0° |
| C12 | O5 | P1 | O8 | 177.1° | 175.0° |
| C12 | O5 | P1 | O9 | 57.4° | 65.0° |
| H22 | C12 | O5 | P1 | 46.0° | 60.0° |
| H23 | C12 | O5 | P1 | 73.5° | 60.0° |
| O5 | P1 | O7 | O8 | 119.8° | 120.0° |
| O5 | P1 | O7 | O9 | 120.5° | 120.0° |
| O5 | P1 | O8 | O9 | 119.9° | 120.0° |
| O5 | P1 | O8 | H24 | 120.2° | 180.0° |
| O5 | P1 | O9 | H25 | 120.6° | 60.0° |
| O6 | C13 | N5 | C14 | 7.1° | 0.0° |
| O6 | C13 | N5 | H26 | 172.9° | 180.0° |
| O7 | P1 | O8 | O9 | 119.9° | 120.0° |
| O7 | P1 | O8 | H24 | 0.0° | 60.0° |
| O7 | P1 | O9 | H25 | 0.0° | 180.0° |
| O8 | P1 | O9 | H25 | 119.8° | 60.0° |
| O9 | P1 | O8 | H24 | 119.9° | 59.9° |
| C14 | N5 | H26 | C13 | 180.0° | 180.0° |
| N5 | C14 | C15 | C16 | 122.8° | 120.0° |
| N5 | C14 | C15 | H27 | 118.6° | 120.0° |
| N5 | C14 | C16 | H27 | 120.6° | 119.9° |
| N5 | C14 | C15 | O10 | 43.1° | 0.0° |
| N5 | C14 | C16 | C17 | 68.9° | 60.0° |
| N5 | C14 | C16 | C18 | 168.6° | 60.0° |
| N5 | C14 | C16 | H28 | 49.4° | 180.0° |
| N5 | C14 | C15 | N6 | 135.7° | 180.0° |
| H26 | N5 | C14 | C15 | 123.5° | 25.0° |
| H26 | N5 | C14 | C16 | 1.5° | 95.0° |
| H26 | N5 | C14 | H27 | 118.5° | 145.0° |
| C15 | C14 | C16 | H27 | 118.8° | 120.1° |
| C14 | C15 | O10 | N6 | 178.8° | 180.0° |
| C15 | C14 | C16 | C17 | 170.5° | 60.0° |
| C15 | C14 | C16 | C18 | 48.1° | 180.0° |
| C15 | C14 | C16 | H28 | 71.2° | 60.0° |
| C14 | C15 | N6 | C20 | 179.0° | 180.0° |
| C14 | C15 | N6 | H37 | 1.0° | 0.0° |
| C15 | C14 | N5 | C13 | 56.5° | 155.0° |
| C16 | C14 | C15 | O10 | 79.7° | 120.0° |
| C14 | C16 | C17 | C18 | 122.6° | 120.1° |
| C14 | C16 | C17 | H28 | 118.2° | 120.0° |
| C14 | C16 | C18 | H28 | 119.0° | 120.0° |
| C14 | C16 | C17 | C19 | 177.1° | 175.0° |
| C14 | C16 | C17 | H29 | 56.3° | 65.0° |
| C14 | C16 | C17 | H30 | 62.0° | 55.0° |
| C14 | C16 | C18 | H31 | 180.0° | 60.0° |
| C14 | C16 | C18 | H32 | 60.0° | 180.0° |
| C14 | C16 | C18 | H33 | 60.0° | 60.0° |
| C16 | C14 | N5 | C13 | 178.5° | 85.0° |
| C16 | C14 | C15 | N6 | 101.4° | 60.0° |
| H27 | C14 | C15 | O10 | 161.7° | 120.0° |
| H27 | C14 | C16 | C17 | 51.7° | 180.0° |
| H27 | C14 | C16 | C18 | 70.7° | 59.9° |
| H27 | C14 | C16 | H28 | 170.1° | 60.1° |
| H27 | C14 | N5 | C13 | 61.5° | 35.0° |
| H27 | C14 | C15 | N6 | 17.1° | 60.0° |
| O10 | C15 | N6 | C20 | 0.2° | 0.0° |
| O10 | C15 | N6 | H37 | 179.8° | 180.0° |
| C17 | C16 | C18 | H28 | 119.2° | 120.0° |
| C16 | C17 | C19 | H29 | 120.8° | 120.1° |
| C16 | C17 | C19 | H30 | 120.9° | 120.0° |
| C16 | C17 | H29 | H30 | 117.4° | 120.0° |
| C17 | C16 | C18 | H31 | 58.2° | 60.0° |
| C17 | C16 | C18 | H32 | 178.2° | 60.0° |
| C17 | C16 | C18 | H33 | 61.8° | 180.0° |
| C16 | C17 | C19 | H34 | 180.0° | 60.0° |
| C16 | C17 | C19 | H35 | 60.0° | 60.0° |
| C16 | C17 | C19 | H36 | 60.0° | 180.0° |
| C18 | C16 | C17 | C19 | 54.5° | 65.0° |
| C18 | C16 | C17 | H29 | 66.3° | 55.0° |
| C18 | C16 | C17 | H30 | 175.4° | 175.0° |
| C16 | C18 | H31 | H32 | 120.0° | 120.0° |
| C16 | C18 | H31 | H33 | 120.0° | 119.9° |
| C16 | C18 | H32 | H33 | 120.0° | 120.0° |
| H28 | C16 | C17 | C19 | 64.7° | 55.0° |
| H28 | C16 | C17 | H29 | 174.4° | 175.0° |
| H28 | C16 | C17 | H30 | 56.1° | 65.0° |
| H28 | C16 | C18 | H31 | 61.0° | 180.0° |
| H28 | C16 | C18 | H32 | 59.0° | 60.0° |
| H28 | C16 | C18 | H33 | 179.0° | 60.1° |
| C19 | C17 | H29 | H30 | 117.3° | 119.9° |
| C17 | C19 | H34 | H35 | 120.0° | 120.0° |
| C17 | C19 | H34 | H36 | 120.0° | 120.1° |
| C17 | C19 | H35 | H36 | 120.0° | 120.0° |
| H29 | C17 | C19 | H34 | 59.2° | 179.9° |
| H29 | C17 | C19 | H35 | 179.2° | 60.1° |
| H29 | C17 | C19 | H36 | 60.8° | 59.9° |
| H30 | C17 | C19 | H34 | 59.1° | 60.0° |
| H30 | C17 | C19 | H35 | 60.9° | 180.0° |
| H30 | C17 | C19 | H36 | 179.1° | 60.0° |
| H31 | C18 | H32 | H33 | 120.0° | 120.1° |
| H34 | C19 | H35 | H36 | 120.0° | 120.0° |
| C20 | N6 | H37 | C15 | 180.0° | 180.0° |
| N6 | C20 | C21 | C22 | 122.8° | 120.0° |
| N6 | C20 | C21 | H38 | 119.2° | 120.0° |
| N6 | C20 | C22 | H38 | 119.3° | 120.0° |
| N6 | C20 | C21 | O11 | 23.8° | 0.1° |
| N6 | C20 | C22 | C23 | 59.6° | 65.0° |
| N6 | C20 | C22 | H39 | 61.0° | 55.0° |
| N6 | C20 | C22 | H40 | 179.7° | 175.0° |
| N6 | C20 | C21 | N7 | 156.8° | 180.0° |
| H37 | N6 | C20 | C21 | 99.7° | 25.1° |
| H37 | N6 | C20 | C22 | 22.9° | 95.0° |
| H37 | N6 | C20 | H38 | 141.6° | 145.0° |
| C21 | C20 | C22 | H38 | 118.0° | 119.9° |
| C20 | C21 | O11 | N7 | 179.4° | 179.9° |
| C21 | C20 | C22 | C23 | 177.7° | 174.9° |
| C21 | C20 | C22 | H39 | 61.7° | 65.0° |
| C21 | C20 | C22 | H40 | 57.0° | 55.0° |
| C20 | C21 | N7 | C25 | 174.2° | 180.0° |
| C20 | C21 | N7 | H44 | 5.8° | 0.1° |
| C21 | C20 | N6 | C15 | 80.3° | 155.0° |
| C22 | C20 | C21 | O11 | 99.0° | 120.0° |
| C20 | C22 | C23 | H39 | 120.7° | 120.0° |
| C20 | C22 | C23 | H40 | 120.7° | 120.0° |
| C20 | C22 | H39 | H40 | 117.9° | 120.0° |
| C20 | C22 | C23 | C24 | 172.3° | 180.0° |
| C20 | C22 | C23 | H41 | 51.8° | 60.0° |
| C20 | C22 | C23 | H42 | 67.3° | 60.0° |
| C22 | C20 | N6 | C15 | 157.1° | 85.0° |
| C22 | C20 | C21 | N7 | 80.5° | 59.9° |
| H38 | C20 | C21 | O11 | 143.0° | 120.1° |
| H38 | C20 | C22 | C23 | 59.6° | 55.0° |
| H38 | C20 | C22 | H39 | 179.7° | 175.0° |
| H38 | C20 | C22 | H40 | 61.0° | 65.0° |
| H38 | C20 | N6 | C15 | 38.4° | 35.0° |
| H38 | C20 | C21 | N7 | 37.5° | 60.0° |
| O11 | C21 | N7 | C25 | 6.4° | 0.1° |
| O11 | C21 | N7 | H44 | 173.6° | 180.0° |
| C23 | C22 | H39 | H40 | 118.0° | 119.9° |
| C22 | C23 | C24 | H41 | 120.4° | 120.1° |
| C22 | C23 | C24 | H42 | 120.5° | 120.0° |
| C22 | C23 | H41 | H42 | 118.6° | 119.9° |
| C22 | C23 | C24 | O12 | 11.7° | 0.0° |
| C22 | C23 | C24 | O13 | 168.7° | 180.0° |
| H39 | C22 | C23 | C24 | 67.1° | 59.9° |
| H39 | C22 | C23 | H41 | 172.5° | 180.0° |
| H39 | C22 | C23 | H42 | 53.4° | 60.1° |
| H40 | C22 | C23 | C24 | 51.6° | 60.0° |
| H40 | C22 | C23 | H41 | 68.8° | 60.1° |
| H40 | C22 | C23 | H42 | 172.1° | 180.0° |
| C24 | C23 | H41 | H42 | 118.6° | 120.0° |
| C23 | C24 | O12 | O13 | 179.6° | 180.0° |
| C23 | C24 | O13 | H43 | 179.5° | 180.0° |
| H41 | C23 | C24 | O12 | 108.8° | 120.0° |
| H41 | C23 | C24 | O13 | 70.8° | 60.0° |
| H42 | C23 | C24 | O12 | 132.2° | 120.0° |
| H42 | C23 | C24 | O13 | 48.3° | 60.0° |
| O12 | C24 | O13 | H43 | 0.0° | 0.0° |
| C25 | N7 | H44 | C21 | 180.0° | 180.0° |
| N7 | C25 | C26 | C27 | 122.3° | 120.0° |
| N7 | C25 | C26 | H45 | 119.3° | 120.0° |
| N7 | C25 | C27 | H45 | 119.0° | 120.0° |
| N7 | C25 | C26 | O14 | 42.6° | 21.2° |
| N7 | C25 | C27 | C28 | 153.8° | 64.6° |
| N7 | C25 | C27 | C29 | 82.7° | 55.4° |
| N7 | C25 | C27 | H46 | 34.8° | 175.4° |
| N7 | C25 | C26 | N8 | 138.4° | 158.7° |
| H44 | N7 | C25 | C26 | 82.5° | 25.0° |
| H44 | N7 | C25 | C27 | 40.5° | 95.0° |
| H44 | N7 | C25 | H45 | 158.8° | 145.0° |
| C26 | C25 | C27 | H45 | 118.6° | 120.0° |
| C25 | C26 | O14 | N8 | 178.9° | 180.0° |
| C26 | C25 | C27 | C28 | 31.5° | 175.4° |
| C26 | C25 | C27 | C29 | 155.0° | 64.7° |
| C26 | C25 | C27 | H46 | 87.5° | 55.4° |
| C25 | C26 | N8 | C30 | 175.2° | 175.0° |
| C25 | C26 | N8 | H53 | 4.8° | 4.9° |
| C26 | C25 | N7 | C21 | 97.5° | 155.0° |
| C27 | C25 | C26 | O14 | 79.7° | 98.8° |
| C25 | C27 | C28 | C29 | 123.1° | 120.0° |
| C25 | C27 | C28 | H46 | 118.7° | 120.0° |
| C25 | C27 | C29 | H46 | 117.3° | 120.0° |
| C25 | C27 | C28 | H47 | 180.0° | 66.4° |
| C25 | C27 | C28 | H48 | 60.0° | 173.6° |
| C25 | C27 | C28 | H49 | 60.0° | 53.6° |
| C25 | C27 | C29 | H50 | 180.0° | 60.0° |
| C25 | C27 | C29 | H51 | 60.0° | 180.0° |
| C25 | C27 | C29 | H52 | 60.0° | 60.0° |
| C27 | C25 | N7 | C21 | 139.5° | 85.0° |
| C27 | C25 | C26 | N8 | 99.3° | 81.3° |
| H45 | C25 | C26 | O14 | 161.9° | 141.3° |
| H45 | C25 | C27 | C28 | 87.2° | 55.4° |
| H45 | C25 | C27 | C29 | 36.4° | 175.4° |
| H45 | C25 | C27 | H46 | 153.9° | 64.6° |
| H45 | C25 | N7 | C21 | 21.2° | 35.0° |
| H45 | C25 | C26 | N8 | 19.1° | 38.7° |
| O14 | C26 | N8 | C30 | 5.8° | 5.0° |
| O14 | C26 | N8 | H53 | 174.2° | 175.1° |
| C28 | C27 | C29 | H46 | 118.2° | 119.9° |
| C27 | C28 | H47 | H48 | 120.0° | 120.0° |
| C27 | C28 | H47 | H49 | 120.0° | 120.0° |
| C27 | C28 | H48 | H49 | 120.0° | 119.9° |
| C28 | C27 | C29 | H50 | 55.5° | 180.0° |
| C28 | C27 | C29 | H51 | 64.5° | 60.0° |
| C28 | C27 | C29 | H52 | 175.5° | 60.0° |
| C29 | C27 | C28 | H47 | 56.9° | 53.6° |
| C29 | C27 | C28 | H48 | 176.9° | 66.4° |
| C29 | C27 | C28 | H49 | 63.1° | 173.6° |
| C27 | C29 | H50 | H51 | 120.0° | 120.0° |
| C27 | C29 | H50 | H52 | 120.0° | 120.0° |
| C27 | C29 | H51 | H52 | 120.0° | 120.0° |
| H46 | C27 | C28 | H47 | 61.3° | 173.5° |
| H46 | C27 | C28 | H48 | 58.8° | 53.5° |
| H46 | C27 | C28 | H49 | 178.7° | 66.4° |
| H46 | C27 | C29 | H50 | 62.7° | 60.0° |
| H46 | C27 | C29 | H51 | 177.3° | 59.9° |
| H46 | C27 | C29 | H52 | 57.3° | 180.0° |
| H47 | C28 | H48 | H49 | 120.0° | 120.1° |
| H50 | C29 | H51 | H52 | 120.0° | 120.0° |
| C30 | N8 | H53 | C26 | 180.0° | 179.9° |
| N8 | C30 | C31 | H54 | 120.7° | 120.0° |
| N8 | C30 | C31 | H55 | 120.7° | 120.0° |
| N8 | C30 | H54 | H55 | 117.8° | 120.0° |
| N8 | C30 | C31 | O15 | 35.5° | 0.0° |
| N8 | C30 | C31 | N9 | 141.4° | 180.0° |
| H53 | N8 | C30 | C31 | 111.1° | 0.0° |
| H53 | N8 | C30 | H54 | 128.1° | 120.0° |
| H53 | N8 | C30 | H55 | 9.6° | 120.0° |
| C31 | C30 | H54 | H55 | 117.8° | 120.0° |
| C30 | C31 | O15 | N9 | 176.5° | 180.0° |
| C30 | C31 | N9 | C32 | 177.3° | 180.0° |
| C30 | C31 | N9 | H56 | 2.7° | 0.0° |
| C31 | C30 | N8 | C26 | 68.9° | 180.0° |
| H54 | C30 | C31 | O15 | 156.2° | 120.0° |
| H54 | C30 | N8 | C26 | 51.9° | 60.0° |
| H54 | C30 | C31 | N9 | 20.7° | 60.0° |
| H55 | C30 | C31 | O15 | 85.3° | 120.0° |
| H55 | C30 | N8 | C26 | 170.4° | 59.9° |
| H55 | C30 | C31 | N9 | 97.8° | 60.0° |
| O15 | C31 | N9 | C32 | 6.1° | 0.0° |
| O15 | C31 | N9 | H56 | 173.9° | 180.0° |
| C32 | N9 | H56 | C31 | 180.0° | 180.0° |
| N9 | C32 | C33 | C34 | 160.7° | 120.0° |
| N9 | C32 | C33 | H57 | 100.9° | 120.1° |
| N9 | C32 | C34 | H57 | 106.1° | 120.1° |
| N9 | C32 | C33 | O16 | 148.7° | 20.0° |
| N9 | C32 | C34 | C35 | 19.2° | 65.1° |
| N9 | C32 | C34 | H58 | 101.1° | 175.0° |
| N9 | C32 | C34 | H59 | 139.4° | 54.9° |
| N9 | C32 | C33 | C38 | 44.6° | 160.0° |
| H56 | N9 | C32 | C33 | 118.5° | 25.0° |
| H56 | N9 | C32 | C34 | 88.5° | 95.0° |
| H56 | N9 | C32 | H57 | 17.5° | 145.0° |
| C33 | C32 | C34 | H57 | 98.5° | 120.0° |
| C32 | C33 | O16 | C38 | 163.2° | 180.0° |
| C33 | C32 | C34 | C35 | 136.3° | 175.0° |
| C33 | C32 | C34 | H58 | 103.5° | 55.0° |
| C33 | C32 | C34 | H59 | 16.0° | 65.0° |
| C32 | C33 | C38 | H69 | 174.2° | 60.0° |
| C32 | C33 | C38 | H70 | 50.5° | 60.0° |
| C32 | C33 | C38 | C39 | 61.9° | 180.0° |
| C33 | C32 | N9 | C31 | 61.5° | 155.0° |
| C34 | C32 | C33 | O16 | 11.9° | 100.0° |
| C32 | C34 | C35 | H58 | 120.3° | 120.0° |
| C32 | C34 | C35 | H59 | 120.2° | 120.0° |
| C32 | C34 | H58 | H59 | 119.2° | 120.1° |
| C32 | C34 | C35 | C36 | 125.5° | 180.0° |
| C32 | C34 | C35 | H60 | 4.9° | 60.0° |
| C32 | C34 | C35 | H61 | 114.0° | 60.0° |
| C34 | C32 | N9 | C31 | 91.5° | 85.1° |
| C34 | C32 | C33 | C38 | 154.7° | 80.0° |
| H57 | C32 | C33 | O16 | 110.3° | 140.0° |
| H57 | C32 | C34 | C35 | 125.3° | 55.0° |
| H57 | C32 | C34 | H58 | 5.0° | 65.0° |
| H57 | C32 | C34 | H59 | 114.5° | 175.0° |
| H57 | C32 | N9 | C31 | 162.5° | 35.0° |
| H57 | C32 | C33 | C38 | 56.3° | 40.0° |
| O16 | C33 | C38 | H69 | 7.9° | 120.0° |
| O16 | C33 | C38 | H70 | 143.3° | 120.0° |
| O16 | C33 | C38 | C39 | 104.4° | 0.0° |
| C35 | C34 | H58 | H59 | 119.2° | 120.0° |
| C34 | C35 | C36 | H60 | 120.6° | 120.0° |
| C34 | C35 | C36 | H61 | 120.6° | 120.0° |
| C34 | C35 | H60 | H61 | 118.2° | 119.9° |
| C34 | C35 | C36 | N10 | 62.6° | 180.0° |
| C34 | C35 | C36 | H62 | 57.9° | 60.0° |
| C34 | C35 | C36 | H63 | 177.0° | 60.0° |
| H58 | C34 | C35 | C36 | 114.2° | 60.0° |
| H58 | C34 | C35 | H60 | 125.2° | 179.9° |
| H58 | C34 | C35 | H61 | 6.3° | 60.0° |
| H59 | C34 | C35 | C36 | 5.2° | 60.0° |
| H59 | C34 | C35 | H60 | 115.4° | 60.0° |
| H59 | C34 | C35 | H61 | 125.8° | 180.0° |
| C36 | C35 | H60 | H61 | 118.2° | 120.0° |
| C35 | C36 | N10 | H62 | 120.5° | 120.0° |
| C35 | C36 | N10 | H63 | 120.4° | 120.0° |
| C35 | C36 | H62 | H63 | 118.5° | 120.0° |
| C35 | C36 | N10 | C37 | 96.1° | 180.0° |
| C35 | C36 | N10 | H64 | 83.9° | 0.0° |
| H60 | C35 | C36 | N10 | 176.8° | 60.0° |
| H60 | C35 | C36 | H62 | 62.7° | 180.0° |
| H60 | C35 | C36 | H63 | 56.4° | 60.0° |
| H61 | C35 | C36 | N10 | 58.0° | 60.0° |
| H61 | C35 | C36 | H62 | 178.5° | 59.9° |
| H61 | C35 | C36 | H63 | 62.5° | 180.0° |
| N10 | C36 | H62 | H63 | 118.6° | 120.0° |
| C36 | N10 | C37 | H64 | 180.0° | 180.0° |
| C36 | N10 | C37 | N11 | 6.0° | 0.0° |
| C36 | N10 | C37 | N12 | 173.5° | 180.0° |
| H62 | C36 | N10 | C37 | 143.4° | 60.0° |
| H62 | C36 | N10 | H64 | 36.6° | 120.0° |
| H63 | C36 | N10 | C37 | 24.4° | 60.0° |
| H63 | C36 | N10 | H64 | 155.6° | 120.0° |
| N10 | C37 | N11 | N12 | 179.6° | 180.0° |
| N10 | C37 | N11 | H65 | 179.6° | 0.1° |
| N10 | C37 | N11 | H66 | 0.4° | 180.0° |
| N10 | C37 | N12 | H67 | 179.6° | 0.0° |
| N10 | C37 | N12 | H68 | 0.4° | 180.0° |
| H64 | N10 | C37 | N11 | 174.0° | 180.0° |
| H64 | N10 | C37 | N12 | 6.5° | 0.0° |
| C37 | N11 | H65 | H66 | 180.0° | 179.9° |
| N11 | C37 | N12 | H67 | 0.0° | 180.0° |
| N11 | C37 | N12 | H68 | 180.0° | 0.0° |
| N12 | C37 | N11 | H65 | 0.0° | 179.9° |
| N12 | C37 | N11 | H66 | 180.0° | 0.0° |
| C37 | N12 | H67 | H68 | 180.0° | 179.9° |
| H69 | C38 | H70 | C39 | 138.9° | 120.0° |
| H69 | C38 | H70 | C33 | 138.9° | 120.0° |
| H69 | C38 | C39 | C33 | 112.3° | 120.0° |
| H69 | C38 | C39 | C40 | 90.0° | 35.0° |
| H69 | C38 | C39 | C44 | 90.0° | 144.7° |
| H70 | C38 | C39 | C33 | 112.3° | 120.0° |
| H70 | C38 | C39 | C40 | 90.0° | 155.0° |
| H70 | C38 | C39 | C44 | 90.0° | 24.7° |
| C38 | C39 | C40 | C44 | 90.0° | 179.7° |
| C38 | C39 | C40 | C41 | 90.0° | 180.0° |
| C38 | C39 | C44 | C43 | 90.0° | 179.7° |
| C38 | C39 | C40 | C47 | 90.0° | 0.1° |
| C38 | C39 | C44 | H72 | 90.0° | 0.3° |
| C39 | C40 | C41 | C47 | 90.0° | 179.9° |
| C39 | C40 | C41 | C42 | 90.0° | 0.0° |
| C40 | C39 | C44 | C43 | 90.0° | 0.6° |
| C39 | C40 | C41 | C45 | 90.0° | 179.9° |
| C39 | C40 | C47 | O17 | 90.0° | 90.1° |
| C39 | C40 | C47 | O18 | 90.0° | 90.0° |
| C40 | C39 | C44 | H72 | 90.0° | 180.0° |
| C40 | C39 | C38 | C33 | 90.0° | 85.0° |
| C40 | C41 | C42 | C45 | 90.0° | 180.0° |
| C40 | C41 | C42 | C43 | 90.0° | 0.0° |
| C41 | C40 | C39 | C44 | 90.0° | 0.3° |
| C41 | C40 | C47 | O17 | 90.0° | 90.0° |
| C41 | C40 | C47 | O18 | 90.0° | 89.9° |
| C40 | C41 | C42 | H71 | 90.0° | 180.0° |
| C40 | C41 | C45 | H73 | 90.0° | 90.0° |
| C40 | C41 | C45 | H74 | 90.0° | 150.0° |
| C40 | C41 | C45 | H75 | 90.0° | 30.0° |
| C41 | C42 | C43 | H71 | 90.0° | 180.0° |
| C41 | C42 | C43 | C44 | 90.0° | 0.3° |
| C41 | C42 | C43 | C46 | 90.0° | 180.0° |
| C42 | C41 | C40 | C47 | 90.0° | 179.9° |
| C42 | C41 | C45 | H73 | 90.0° | 90.0° |
| C42 | C41 | C45 | H74 | 90.0° | 29.9° |
| C42 | C41 | C45 | H75 | 90.0° | 149.9° |
| C42 | C43 | C44 | C46 | 90.0° | 179.7° |
| C42 | C43 | C44 | C39 | 90.0° | 0.6° |
| C43 | C42 | C41 | C45 | 90.0° | 180.0° |
| C42 | C43 | C44 | H72 | 90.0° | 180.0° |
| C42 | C43 | C46 | H76 | 90.0° | 90.0° |
| C42 | C43 | C46 | H77 | 90.0° | 150.0° |
| C42 | C43 | C46 | H78 | 90.0° | 29.9° |
| C43 | C44 | C39 | H72 | 90.0° | 179.5° |
| C44 | C43 | C42 | H71 | 90.0° | 179.7° |
| C44 | C43 | C46 | H76 | 90.0° | 89.8° |
| C44 | C43 | C46 | H77 | 90.0° | 30.3° |
| C44 | C43 | C46 | H78 | 90.0° | 150.3° |
| C39 | C44 | C43 | C46 | 90.0° | 179.7° |
| C44 | C39 | C40 | C47 | 90.0° | 179.8° |
| C44 | C39 | C38 | C33 | 90.0° | 95.3° |
| C45 | C41 | C40 | C47 | 90.0° | 0.0° |
| C45 | C41 | C42 | H71 | 90.0° | 0.1° |
| C41 | C45 | H73 | H74 | 90.0° | 120.0° |
| C41 | C45 | H73 | H75 | 90.0° | 120.1° |
| C41 | C45 | H74 | H75 | 90.0° | 120.1° |
| C46 | C43 | C42 | H71 | 90.0° | 0.0° |
| C46 | C43 | C44 | H72 | 90.0° | 0.2° |
| C43 | C46 | H76 | H77 | 90.0° | 120.1° |
| C43 | C46 | H76 | H78 | 90.0° | 120.0° |
| C43 | C46 | H77 | H78 | 90.0° | 120.0° |
| C40 | C47 | O17 | O18 | 90.0° | 179.9° |
| C40 | C47 | O18 | C48 | 90.0° | 180.0° |
| O17 | C47 | O18 | C48 | 90.0° | 0.1° |
| C47 | O18 | C48 | H79 | 90.0° | 60.0° |
| C47 | O18 | C48 | H80 | 90.0° | 60.1° |
| C47 | O18 | C48 | H81 | 90.0° | 180.0° |
| O18 | C48 | H79 | H80 | 90.0° | 120.0° |
| O18 | C48 | H79 | H81 | 90.0° | 120.0° |
| O18 | C48 | H80 | H81 | 90.0° | 119.9° |
| H73 | C45 | H74 | H75 | 90.0° | 120.0° |
| H76 | C46 | H77 | H78 | 90.0° | 119.9° |
| H79 | C48 | H80 | H81 | 90.0° | 120.0° |
