PRD_002186
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| O1 | C15 | doub | 1.21Å | 1.21Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | C17 | sing | 1.46Å | 1.45Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | O2 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.53Å | 82.52Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 0.00Å | |
| C20 | H18 | sing | 1.09Å | 0.00Å | |
| C20 | H19 | sing | 1.09Å | 0.00Å | |
| C21 | C22 | sing | 1.53Å | 0.00Å | |
| C21 | H20 | sing | 1.09Å | 0.00Å | |
| C21 | H21 | sing | 1.09Å | 0.00Å | |
| C22 | N2 | sing | 1.47Å | 0.00Å | |
| C22 | H22 | sing | 1.09Å | 0.00Å | |
| C22 | H23 | sing | 1.09Å | 0.00Å | |
| N2 | H24 | sing | 1.01Å | 0.00Å | |
| N2 | H25 | sing | 1.01Å | 0.00Å | |
| N2 | H26 | sing | 1.01Å | 0.00Å | |
| N3 | C23 | sing | 1.47Å | 1.47Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | O3 | doub | 1.21Å | 1.21Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | N4 | sing | 1.47Å | 1.48Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| N4 | H37 | sing | 1.01Å | 1.00Å | |
| N4 | H38 | sing | 1.01Å | 1.00Å | |
| N4 | H39 | sing | 1.01Å | 1.00Å | |
| N5 | C29 | sing | 1.47Å | 1.46Å | |
| N5 | H40 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | O4 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | O5 | doub | 1.21Å | 1.25Å | |
| C33 | O6 | sing | 1.34Å | 1.23Å | |
| O6 | H46 | sing | 0.97Å | 0.95Å | |
| N6 | C34 | sing | 1.47Å | 1.45Å | |
| N6 | H47 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C34 | C36 | sing | 1.53Å | 1.54Å | |
| C34 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | O7 | doub | 1.21Å | 1.22Å | |
| C36 | O8 | sing | 1.43Å | 1.44Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | H49 | sing | 1.09Å | 1.10Å | |
| O8 | H50 | sing | 0.97Å | 0.95Å | |
| C37 | H51 | sing | 1.09Å | 1.10Å | |
| C37 | H52 | sing | 1.09Å | 1.10Å | |
| C37 | H53 | sing | 1.09Å | 1.10Å | |
| N7 | C38 | sing | 1.47Å | 1.46Å | |
| N7 | H54 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.54Å | |
| C38 | C40 | sing | 1.53Å | 1.54Å | |
| C38 | H55 | sing | 1.09Å | 1.10Å | |
| C39 | O9 | doub | 1.21Å | 1.23Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C40 | H56 | sing | 1.09Å | 1.10Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.51Å | 1.55Å | |
| C41 | H58 | sing | 1.09Å | 1.10Å | |
| C41 | H59 | sing | 1.09Å | 1.10Å | |
| C42 | O10 | doub | 1.21Å | 1.25Å | |
| C42 | O11 | sing | 1.34Å | 1.26Å | |
| O11 | H60 | sing | 0.97Å | 0.95Å | |
| N8 | C43 | sing | 1.47Å | 1.46Å | |
| N8 | H61 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.52Å | |
| C43 | C45 | sing | 1.53Å | 1.56Å | |
| C43 | H62 | sing | 1.09Å | 1.10Å | |
| C44 | O12 | doub | 1.21Å | 1.23Å | |
| C44 | O13 | sing | 1.34Å | 1.23Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H63 | sing | 1.09Å | 1.10Å | |
| C46 | H64 | sing | 1.09Å | 1.10Å | |
| C46 | H65 | sing | 1.09Å | 1.10Å | |
| C46 | H66 | sing | 1.09Å | 1.10Å | |
| C47 | H67 | sing | 1.09Å | 1.10Å | |
| C47 | H68 | sing | 1.09Å | 1.10Å | |
| C47 | H69 | sing | 1.09Å | 1.10Å | |
| O13 | H70 | sing | 0.97Å | 0.95Å | |
| C15 | N1 | sing | 1.35Å | 1.42Å | |
| C18 | N3 | sing | 1.35Å | 1.33Å | |
| C24 | N5 | sing | 1.35Å | 1.31Å | |
| C30 | N6 | sing | 1.35Å | 1.33Å | |
| C35 | N7 | sing | 1.35Å | 1.34Å | |
| C39 | N8 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.3° | 120.2° |
| C2 | C3 | C4 | 122.4° | 120.0° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 118.8° | 120.0° |
| C2 | C1 | C6 | 118.1° | 120.1° |
| C2 | C1 | H1 | 120.9° | 119.9° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C3 | C4 | C13 | 133.8° | 131.2° |
| C3 | C4 | C5 | 116.7° | 119.4° |
| C4 | C3 | H3 | 118.8° | 120.0° |
| C11 | C12 | C13 | 122.6° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.2° |
| C12 | C11 | H8 | 120.2° | 119.9° |
| C11 | C12 | H9 | 118.7° | 120.0° |
| C12 | C13 | C4 | 134.0° | 131.2° |
| C12 | C13 | C8 | 117.3° | 119.4° |
| C13 | C12 | H9 | 118.7° | 120.0° |
| C1 | C6 | C5 | 121.5° | 120.0° |
| C6 | C1 | H1 | 121.0° | 120.0° |
| C1 | C6 | H4 | 119.2° | 120.0° |
| C13 | C4 | C5 | 109.5° | 109.5° |
| C4 | C13 | C8 | 108.7° | 109.4° |
| C4 | C5 | C6 | 121.0° | 120.3° |
| C4 | C5 | C7 | 109.2° | 107.5° |
| C11 | C10 | C9 | 118.8° | 120.1° |
| C11 | C10 | H7 | 120.6° | 119.9° |
| C10 | C11 | H8 | 120.1° | 119.9° |
| C13 | C8 | C7 | 109.0° | 107.5° |
| C13 | C8 | C9 | 120.4° | 120.3° |
| C6 | C5 | C7 | 129.9° | 132.2° |
| C5 | C6 | H4 | 119.3° | 120.0° |
| C5 | C7 | C8 | 103.7° | 106.0° |
| C5 | C7 | C14 | 111.1° | 110.2° |
| C5 | C7 | H5 | 109.7° | 110.1° |
| C10 | C9 | C8 | 121.2° | 120.1° |
| C10 | C9 | H6 | 119.4° | 120.0° |
| C9 | C10 | H7 | 120.6° | 120.0° |
| C7 | C8 | C9 | 130.7° | 132.2° |
| C8 | C7 | C14 | 112.9° | 110.2° |
| C8 | C7 | H5 | 109.6° | 110.2° |
| C8 | C9 | H6 | 119.4° | 120.0° |
| C7 | C14 | C16 | 115.8° | 109.5° |
| C14 | C7 | H5 | 109.7° | 110.2° |
| C7 | C14 | H10 | 107.8° | 109.5° |
| C7 | C14 | H11 | 107.9° | 109.5° |
| C14 | C16 | C15 | 111.2° | 109.5° |
| C16 | C14 | H10 | 107.9° | 109.4° |
| C16 | C14 | H11 | 107.9° | 109.5° |
| C14 | C16 | H12 | 109.1° | 109.5° |
| C14 | C16 | H13 | 109.0° | 109.5° |
| C16 | C15 | O1 | 122.4° | 120.0° |
| C15 | C16 | H12 | 109.0° | 109.5° |
| C15 | C16 | H13 | 109.1° | 109.6° |
| C16 | C15 | N1 | 119.1° | 120.0° |
| O1 | C15 | N1 | 118.4° | 119.9° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| C17 | N1 | H14 | 120.4° | 120.0° |
| N1 | C17 | C18 | 109.6° | 109.5° |
| N1 | C17 | C19 | 110.7° | 109.5° |
| N1 | C17 | H15 | 109.2° | 109.5° |
| C17 | N1 | C15 | 119.2° | 120.0° |
| H14 | N1 | C15 | 120.4° | 120.0° |
| C18 | C17 | C19 | 111.2° | 109.5° |
| C18 | C17 | H15 | 108.0° | 109.4° |
| C17 | C18 | O2 | 120.0° | 120.0° |
| C17 | C18 | N3 | 117.2° | 120.0° |
| C19 | C17 | H15 | 108.1° | 109.5° |
| C17 | C19 | C20 | 91.7° | 109.5° |
| C17 | C19 | H16 | 113.7° | 109.5° |
| C17 | C19 | H17 | 113.7° | 109.5° |
| O2 | C18 | N3 | 122.8° | 120.0° |
| C20 | C19 | H16 | 113.7° | 109.5° |
| C20 | C19 | H17 | 113.7° | 109.5° |
| C19 | C20 | C21 | 90.0° | 109.5° |
| C19 | C20 | H18 | 90.0° | 109.4° |
| C19 | C20 | H19 | 90.0° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| C21 | C20 | H18 | 90.0° | 109.4° |
| C21 | C20 | H19 | 90.0° | 109.5° |
| C20 | C21 | C22 | 90.0° | 109.5° |
| C20 | C21 | H20 | 90.0° | 109.5° |
| C20 | C21 | H21 | 90.0° | 109.5° |
| H18 | C20 | H19 | 90.0° | 109.5° |
| C22 | C21 | H20 | 90.0° | 109.5° |
| C22 | C21 | H21 | 90.0° | 109.5° |
| C21 | C22 | N2 | 90.0° | 109.5° |
| C21 | C22 | H22 | 90.0° | 109.4° |
| C21 | C22 | H23 | 90.0° | 109.5° |
| H20 | C21 | H21 | 90.0° | 109.4° |
| N2 | C22 | H22 | 90.0° | 109.5° |
| N2 | C22 | H23 | 90.0° | 109.4° |
| C22 | N2 | H24 | 90.0° | 109.5° |
| C22 | N2 | H25 | 90.0° | 109.5° |
| C22 | N2 | H26 | 90.0° | 109.4° |
| H22 | C22 | H23 | 90.0° | 109.5° |
| H24 | N2 | H25 | 90.0° | 109.5° |
| H24 | N2 | H26 | 90.0° | 109.5° |
| H25 | N2 | H26 | 90.0° | 109.5° |
| C23 | N3 | H27 | 119.0° | 120.0° |
| N3 | C23 | C24 | 115.5° | 109.5° |
| N3 | C23 | C25 | 108.6° | 109.5° |
| N3 | C23 | H28 | 108.3° | 109.5° |
| C23 | N3 | C18 | 121.9° | 120.0° |
| H27 | N3 | C18 | 119.1° | 120.0° |
| C24 | C23 | C25 | 109.0° | 109.4° |
| C24 | C23 | H28 | 107.5° | 109.4° |
| C23 | C24 | O3 | 121.6° | 120.0° |
| C23 | C24 | N5 | 117.8° | 120.0° |
| C25 | C23 | H28 | 107.5° | 109.5° |
| C23 | C25 | C26 | 113.4° | 109.4° |
| C23 | C25 | H29 | 108.5° | 109.5° |
| C23 | C25 | H30 | 108.5° | 109.5° |
| O3 | C24 | N5 | 120.6° | 120.0° |
| C26 | C25 | H29 | 108.5° | 109.5° |
| C26 | C25 | H30 | 108.5° | 109.4° |
| C25 | C26 | C27 | 113.4° | 109.4° |
| C25 | C26 | H31 | 108.5° | 109.5° |
| C25 | C26 | H32 | 108.5° | 109.5° |
| H29 | C25 | H30 | 109.5° | 109.5° |
| C27 | C26 | H31 | 108.5° | 109.5° |
| C27 | C26 | H32 | 108.5° | 109.5° |
| C26 | C27 | C28 | 111.8° | 109.4° |
| C26 | C27 | H33 | 108.9° | 109.5° |
| C26 | C27 | H34 | 108.9° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| C28 | C27 | H33 | 108.9° | 109.5° |
| C28 | C27 | H34 | 108.9° | 109.5° |
| C27 | C28 | N4 | 112.8° | 109.5° |
| C27 | C28 | H35 | 108.7° | 109.5° |
| C27 | C28 | H36 | 108.6° | 109.5° |
| H33 | C27 | H34 | 109.5° | 109.5° |
| N4 | C28 | H35 | 108.6° | 109.4° |
| N4 | C28 | H36 | 108.6° | 109.4° |
| C28 | N4 | H37 | 109.5° | 109.5° |
| C28 | N4 | H38 | 109.5° | 109.4° |
| C28 | N4 | H39 | 109.5° | 109.4° |
| H35 | C28 | H36 | 109.4° | 109.5° |
| H37 | N4 | H38 | 109.5° | 109.5° |
| H37 | N4 | H39 | 109.5° | 109.5° |
| H38 | N4 | H39 | 109.4° | 109.5° |
| C29 | N5 | H40 | 120.2° | 120.0° |
| N5 | C29 | C30 | 108.4° | 109.5° |
| N5 | C29 | C31 | 112.2° | 109.4° |
| N5 | C29 | H41 | 109.1° | 109.5° |
| C29 | N5 | C24 | 119.5° | 120.0° |
| H40 | N5 | C24 | 120.2° | 120.0° |
| C30 | C29 | C31 | 110.9° | 109.5° |
| C30 | C29 | H41 | 108.1° | 109.5° |
| C29 | C30 | O4 | 120.6° | 120.1° |
| C29 | C30 | N6 | 116.3° | 120.0° |
| C31 | C29 | H41 | 108.0° | 109.5° |
| C29 | C31 | C32 | 111.9° | 109.5° |
| C29 | C31 | H42 | 108.8° | 109.5° |
| C29 | C31 | H43 | 108.9° | 109.4° |
| O4 | C30 | N6 | 123.1° | 120.0° |
| C32 | C31 | H42 | 108.9° | 109.5° |
| C32 | C31 | H43 | 108.8° | 109.4° |
| C31 | C32 | C33 | 114.4° | 109.5° |
| C31 | C32 | H44 | 108.2° | 109.5° |
| C31 | C32 | H45 | 108.2° | 109.4° |
| H42 | C31 | H43 | 109.5° | 109.5° |
| C33 | C32 | H44 | 108.2° | 109.5° |
| C33 | C32 | H45 | 108.2° | 109.4° |
| C32 | C33 | O5 | 120.4° | 120.0° |
| C32 | C33 | O6 | 117.6° | 120.0° |
| H44 | C32 | H45 | 109.5° | 109.5° |
| O5 | C33 | O6 | 122.0° | 120.0° |
| C33 | O6 | H46 | 109.5° | 117.0° |
| C34 | N6 | H47 | 119.4° | 120.0° |
| N6 | C34 | C35 | 111.5° | 109.4° |
| N6 | C34 | C36 | 111.2° | 109.5° |
| N6 | C34 | H48 | 109.0° | 109.4° |
| C34 | N6 | C30 | 121.2° | 120.0° |
| H47 | N6 | C30 | 119.4° | 120.0° |
| C35 | C34 | C36 | 109.0° | 109.5° |
| C35 | C34 | H48 | 108.2° | 109.5° |
| C34 | C35 | O7 | 120.4° | 120.0° |
| C34 | C35 | N7 | 115.8° | 120.0° |
| C36 | C34 | H48 | 107.8° | 109.5° |
| C34 | C36 | O8 | 108.8° | 109.5° |
| C34 | C36 | C37 | 110.4° | 109.5° |
| C34 | C36 | H49 | 109.0° | 109.5° |
| O7 | C35 | N7 | 123.8° | 120.0° |
| O8 | C36 | C37 | 108.9° | 109.4° |
| O8 | C36 | H49 | 110.5° | 109.5° |
| C36 | O8 | H50 | 109.5° | 114.0° |
| C37 | C36 | H49 | 109.3° | 109.4° |
| C36 | C37 | H51 | 109.5° | 109.5° |
| C36 | C37 | H52 | 109.4° | 109.5° |
| C36 | C37 | H53 | 109.5° | 109.5° |
| H51 | C37 | H52 | 109.5° | 109.5° |
| H51 | C37 | H53 | 109.5° | 109.5° |
| H52 | C37 | H53 | 109.5° | 109.4° |
| C38 | N7 | H54 | 118.9° | 120.0° |
| N7 | C38 | C39 | 111.2° | 109.5° |
| N7 | C38 | C40 | 110.6° | 109.5° |
| N7 | C38 | H55 | 109.1° | 109.5° |
| C38 | N7 | C35 | 122.1° | 120.0° |
| H54 | N7 | C35 | 118.9° | 120.0° |
| C39 | C38 | C40 | 109.6° | 109.4° |
| C39 | C38 | H55 | 108.2° | 109.5° |
| C38 | C39 | O9 | 120.7° | 120.0° |
| C38 | C39 | N8 | 116.4° | 120.0° |
| C40 | C38 | H55 | 108.1° | 109.4° |
| C38 | C40 | C41 | 114.7° | 109.5° |
| C38 | C40 | H56 | 108.2° | 109.5° |
| C38 | C40 | H57 | 108.1° | 109.5° |
| O9 | C39 | N8 | 122.9° | 120.0° |
| C41 | C40 | H56 | 108.1° | 109.5° |
| C41 | C40 | H57 | 108.1° | 109.5° |
| C40 | C41 | C42 | 113.8° | 109.5° |
| C40 | C41 | H58 | 108.4° | 109.5° |
| C40 | C41 | H59 | 108.4° | 109.5° |
| H56 | C40 | H57 | 109.5° | 109.4° |
| C42 | C41 | H58 | 108.4° | 109.5° |
| C42 | C41 | H59 | 108.4° | 109.4° |
| C41 | C42 | O10 | 117.0° | 120.0° |
| C41 | C42 | O11 | 122.0° | 120.0° |
| H58 | C41 | H59 | 109.4° | 109.4° |
| O10 | C42 | O11 | 121.0° | 120.0° |
| C42 | O11 | H60 | 109.5° | 117.0° |
| C43 | N8 | H61 | 118.1° | 120.0° |
| N8 | C43 | C44 | 109.8° | 109.4° |
| N8 | C43 | C45 | 112.6° | 109.5° |
| N8 | C43 | H62 | 109.6° | 109.5° |
| C43 | N8 | C39 | 123.9° | 120.0° |
| H61 | N8 | C39 | 118.0° | 120.0° |
| C44 | C43 | C45 | 107.5° | 109.5° |
| C44 | C43 | H62 | 108.9° | 109.5° |
| C43 | C44 | O12 | 121.3° | 120.0° |
| C43 | C44 | O13 | 120.2° | 120.0° |
| C45 | C43 | H62 | 108.4° | 109.5° |
| C43 | C45 | C46 | 112.4° | 109.4° |
| C43 | C45 | C47 | 110.4° | 109.4° |
| C43 | C45 | H63 | 107.9° | 109.5° |
| O12 | C44 | O13 | 118.4° | 120.0° |
| C44 | O13 | H70 | 109.5° | 117.0° |
| C46 | C45 | C47 | 109.3° | 109.4° |
| C46 | C45 | H63 | 108.3° | 109.5° |
| C45 | C46 | H64 | 109.5° | 109.5° |
| C45 | C46 | H65 | 109.4° | 109.4° |
| C45 | C46 | H66 | 109.5° | 109.4° |
| C47 | C45 | H63 | 108.4° | 109.5° |
| C45 | C47 | H67 | 109.5° | 109.5° |
| C45 | C47 | H68 | 109.5° | 109.4° |
| C45 | C47 | H69 | 109.5° | 109.5° |
| H64 | C46 | H65 | 109.5° | 109.5° |
| H64 | C46 | H66 | 109.5° | 109.5° |
| H65 | C46 | H66 | 109.5° | 109.5° |
| H67 | C47 | H68 | 109.5° | 109.5° |
| H67 | C47 | H69 | 109.4° | 109.5° |
| H68 | C47 | H69 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C2 | C3 | C4 | C13 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | H4 | 179.7° | 179.7° |
| C3 | C4 | C13 | C12 | 0.6° | 0.1° |
| C3 | C4 | C13 | C5 | 179.9° | 179.9° |
| C3 | C4 | C13 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C4 | 179.3° | 179.9° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H7 | 179.9° | 180.0° |
| C12 | C13 | C4 | C8 | 179.5° | 179.9° |
| C12 | C13 | C4 | C5 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C8 | C7 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 0.4° | 0.0° |
| C13 | C12 | C11 | H8 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 179.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C13 | C4 | C5 | C6 | 179.1° | 180.0° |
| C13 | C4 | C5 | C7 | 0.3° | 0.1° |
| C4 | C13 | C8 | C7 | 0.4° | 0.0° |
| C4 | C13 | C8 | C9 | 179.2° | 179.9° |
| C13 | C4 | C3 | H3 | 0.9° | 0.0° |
| C4 | C13 | C12 | H9 | 0.7° | 0.0° |
| C5 | C4 | C13 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 178.5° | 179.9° |
| C4 | C5 | C7 | C8 | 0.6° | 0.1° |
| C4 | C5 | C7 | C14 | 121.0° | 119.1° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C5 | C6 | H4 | 179.4° | 179.7° |
| C4 | C5 | C7 | H5 | 117.6° | 119.2° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H6 | 179.8° | 180.0° |
| C10 | C11 | C12 | H9 | 179.9° | 180.0° |
| C13 | C8 | C7 | C5 | 0.6° | 0.1° |
| C13 | C8 | C9 | C10 | 0.4° | 0.1° |
| C13 | C8 | C7 | C9 | 179.6° | 179.9° |
| C13 | C8 | C7 | C14 | 119.7° | 119.1° |
| C13 | C8 | C7 | H5 | 117.7° | 119.2° |
| C13 | C8 | C9 | H6 | 179.6° | 180.0° |
| C8 | C13 | C12 | H9 | 179.8° | 179.9° |
| C6 | C5 | C7 | C8 | 179.2° | 180.0° |
| C6 | C5 | C7 | C14 | 57.6° | 60.8° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C7 | H5 | 63.8° | 60.9° |
| C5 | C7 | C8 | C14 | 120.3° | 119.2° |
| C5 | C7 | C8 | H5 | 117.1° | 119.1° |
| C5 | C7 | C8 | C9 | 178.9° | 179.9° |
| C5 | C7 | C14 | H5 | 121.4° | 121.6° |
| C5 | C7 | C14 | C16 | 176.6° | 175.0° |
| C7 | C5 | C6 | H4 | 0.9° | 0.2° |
| C5 | C7 | C14 | H10 | 55.7° | 65.0° |
| C5 | C7 | C14 | H11 | 62.4° | 55.0° |
| C10 | C9 | C8 | C7 | 179.9° | 179.9° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | H8 | 179.9° | 179.9° |
| C8 | C7 | C14 | H5 | 122.6° | 121.7° |
| C8 | C7 | C14 | C16 | 60.6° | 68.4° |
| C7 | C8 | C9 | H6 | 0.1° | 0.1° |
| C8 | C7 | C14 | H10 | 60.3° | 51.6° |
| C8 | C7 | C14 | H11 | 178.4° | 171.6° |
| C9 | C8 | C7 | C14 | 60.7° | 60.8° |
| C9 | C8 | C7 | H5 | 61.8° | 61.0° |
| C8 | C9 | C10 | H7 | 179.8° | 180.0° |
| C7 | C14 | C16 | H10 | 120.9° | 120.0° |
| C7 | C14 | C16 | H11 | 121.0° | 120.0° |
| C7 | C14 | C16 | C15 | 165.4° | 180.0° |
| C7 | C14 | H10 | H11 | 117.1° | 120.0° |
| C7 | C14 | C16 | H12 | 45.2° | 60.0° |
| C7 | C14 | C16 | H13 | 74.3° | 59.9° |
| C14 | C16 | C15 | H12 | 120.2° | 120.0° |
| C14 | C16 | C15 | H13 | 120.3° | 120.1° |
| C14 | C16 | C15 | O1 | 3.2° | 0.0° |
| C16 | C14 | C7 | H5 | 61.9° | 53.4° |
| C16 | C14 | H10 | H11 | 117.1° | 120.0° |
| C14 | C16 | H12 | H13 | 119.2° | 120.0° |
| C14 | C16 | C15 | N1 | 172.4° | 180.0° |
| C16 | C15 | O1 | N1 | 175.6° | 180.0° |
| C15 | C16 | C14 | H10 | 73.7° | 60.0° |
| C15 | C16 | C14 | H11 | 44.5° | 60.0° |
| C15 | C16 | H12 | H13 | 119.3° | 120.1° |
| C16 | C15 | N1 | C17 | 178.4° | 180.0° |
| C16 | C15 | N1 | H14 | 1.7° | 0.0° |
| O1 | C15 | C16 | H12 | 117.0° | 120.0° |
| O1 | C15 | C16 | H13 | 123.5° | 120.0° |
| O1 | C15 | N1 | C17 | 5.9° | 0.0° |
| O1 | C15 | N1 | H14 | 174.1° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C6 | H4 | 0.2° | 0.1° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H5 | C7 | C14 | H10 | 177.1° | 173.3° |
| H5 | C7 | C14 | H11 | 59.0° | 66.6° |
| H6 | C9 | C10 | H7 | 0.2° | 0.1° |
| H7 | C10 | C11 | H8 | 0.1° | 0.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.0° |
| H10 | C14 | C16 | H12 | 166.1° | 180.0° |
| H10 | C14 | C16 | H13 | 46.6° | 60.1° |
| H11 | C14 | C16 | H12 | 75.8° | 60.0° |
| H11 | C14 | C16 | H13 | 164.7° | 179.9° |
| H12 | C16 | C15 | N1 | 67.4° | 60.0° |
| H13 | C16 | C15 | N1 | 52.1° | 59.9° |
| C17 | N1 | H14 | C15 | 180.0° | 180.0° |
| N1 | C17 | C18 | C19 | 122.7° | 120.0° |
| N1 | C17 | C18 | H15 | 118.8° | 120.0° |
| N1 | C17 | C19 | H15 | 119.5° | 120.1° |
| N1 | C17 | C18 | O2 | 135.7° | 0.0° |
| N1 | C17 | C19 | C20 | 40.8° | 65.0° |
| N1 | C17 | C19 | H16 | 76.0° | 55.0° |
| N1 | C17 | C19 | H17 | 157.7° | 175.0° |
| N1 | C17 | C18 | N3 | 41.0° | 180.0° |
| H14 | N1 | C17 | C18 | 119.0° | 25.0° |
| H14 | N1 | C17 | C19 | 4.0° | 95.0° |
| H14 | N1 | C17 | H15 | 122.9° | 144.9° |
| C18 | C17 | C19 | H15 | 118.4° | 120.0° |
| C17 | C18 | O2 | N3 | 176.5° | 179.9° |
| C18 | C17 | C19 | C20 | 162.9° | 175.0° |
| C18 | C17 | C19 | H16 | 46.0° | 65.0° |
| C18 | C17 | C19 | H17 | 80.2° | 55.0° |
| C17 | C18 | N3 | C23 | 166.6° | 180.0° |
| C17 | C18 | N3 | H27 | 13.4° | 0.0° |
| C18 | C17 | N1 | C15 | 61.0° | 155.0° |
| C19 | C17 | C18 | O2 | 101.6° | 120.0° |
| C17 | C19 | C20 | H16 | 116.9° | 120.0° |
| C17 | C19 | C20 | H17 | 116.9° | 120.0° |
| C17 | C19 | H16 | H17 | 128.4° | 120.0° |
| C17 | C19 | C20 | C21 | 90.0° | 180.0° |
| C17 | C19 | C20 | H18 | 90.0° | 60.0° |
| C17 | C19 | C20 | H19 | 90.0° | 60.0° |
| C19 | C17 | N1 | C15 | 176.0° | 85.0° |
| C19 | C17 | C18 | N3 | 81.7° | 60.0° |
| H15 | C17 | C18 | O2 | 16.9° | 120.0° |
| H15 | C17 | C19 | C20 | 78.7° | 55.1° |
| H15 | C17 | C19 | H16 | 164.4° | 175.1° |
| H15 | C17 | C19 | H17 | 38.2° | 64.9° |
| H15 | C17 | N1 | C15 | 57.1° | 35.1° |
| H15 | C17 | C18 | N3 | 159.8° | 60.0° |
| O2 | C18 | N3 | C23 | 16.8° | 0.0° |
| O2 | C18 | N3 | H27 | 163.2° | 180.0° |
| C20 | C19 | H16 | H17 | 128.4° | 120.0° |
| C19 | C20 | C21 | H18 | 90.0° | 120.0° |
| C19 | C20 | C21 | H19 | 90.0° | 120.0° |
| C19 | C20 | H18 | H19 | 90.0° | 120.0° |
| C19 | C20 | C21 | C22 | 90.0° | 180.0° |
| C19 | C20 | C21 | H20 | 90.0° | 60.0° |
| C19 | C20 | C21 | H21 | 90.0° | 60.0° |
| H16 | C19 | C20 | C21 | 90.0° | 60.0° |
| H16 | C19 | C20 | H18 | 90.0° | 180.0° |
| H16 | C19 | C20 | H19 | 90.0° | 60.0° |
| H17 | C19 | C20 | C21 | 90.0° | 60.0° |
| H17 | C19 | C20 | H18 | 90.0° | 60.0° |
| H17 | C19 | C20 | H19 | 90.0° | 180.0° |
| C21 | C20 | H18 | H19 | 90.0° | 120.0° |
| C20 | C21 | C22 | H20 | 90.0° | 120.0° |
| C20 | C21 | C22 | H21 | 90.0° | 120.0° |
| C20 | C21 | H20 | H21 | 90.0° | 120.0° |
| C20 | C21 | C22 | N2 | 90.0° | 180.0° |
| C20 | C21 | C22 | H22 | 90.0° | 60.0° |
| C20 | C21 | C22 | H23 | 90.0° | 60.0° |
| H18 | C20 | C21 | C22 | 90.0° | 60.0° |
| H18 | C20 | C21 | H20 | 90.0° | 179.9° |
| H18 | C20 | C21 | H21 | 90.0° | 60.0° |
| H19 | C20 | C21 | C22 | 90.0° | 60.0° |
| H19 | C20 | C21 | H20 | 90.0° | 60.0° |
| H19 | C20 | C21 | H21 | 90.0° | 180.0° |
| C22 | C21 | H20 | H21 | 90.0° | 120.0° |
| C21 | C22 | N2 | H22 | 90.0° | 120.0° |
| C21 | C22 | N2 | H23 | 90.0° | 120.0° |
| C21 | C22 | H22 | H23 | 90.0° | 120.0° |
| C21 | C22 | N2 | H24 | 90.0° | 60.0° |
| C21 | C22 | N2 | H25 | 90.0° | 60.0° |
| C21 | C22 | N2 | H26 | 90.0° | 180.0° |
| H20 | C21 | C22 | N2 | 90.0° | 60.0° |
| H20 | C21 | C22 | H22 | 90.0° | 180.0° |
| H20 | C21 | C22 | H23 | 90.0° | 60.0° |
| H21 | C21 | C22 | N2 | 90.0° | 60.0° |
| H21 | C21 | C22 | H22 | 90.0° | 60.0° |
| H21 | C21 | C22 | H23 | 90.0° | 179.9° |
| N2 | C22 | H22 | H23 | 90.0° | 120.0° |
| C22 | N2 | H24 | H25 | 90.0° | 120.0° |
| C22 | N2 | H24 | H26 | 90.0° | 120.0° |
| C22 | N2 | H25 | H26 | 90.0° | 120.0° |
| H22 | C22 | N2 | H24 | 90.0° | 180.0° |
| H22 | C22 | N2 | H25 | 90.0° | 59.9° |
| H22 | C22 | N2 | H26 | 90.0° | 60.0° |
| H23 | C22 | N2 | H24 | 90.0° | 60.0° |
| H23 | C22 | N2 | H25 | 90.0° | 180.0° |
| H23 | C22 | N2 | H26 | 90.0° | 60.0° |
| H24 | N2 | H25 | H26 | 90.0° | 120.0° |
| C23 | N3 | H27 | C18 | 180.0° | 180.0° |
| N3 | C23 | C24 | C25 | 122.7° | 120.0° |
| N3 | C23 | C24 | H28 | 121.1° | 120.0° |
| N3 | C23 | C25 | H28 | 117.0° | 120.1° |
| N3 | C23 | C24 | O3 | 46.2° | 0.0° |
| N3 | C23 | C25 | C26 | 82.7° | 65.0° |
| N3 | C23 | C25 | H29 | 37.8° | 55.0° |
| N3 | C23 | C25 | H30 | 156.7° | 175.0° |
| N3 | C23 | C24 | N5 | 133.5° | 180.0° |
| H27 | N3 | C23 | C24 | 74.7° | 25.0° |
| H27 | N3 | C23 | C25 | 48.1° | 95.0° |
| H27 | N3 | C23 | H28 | 164.6° | 145.0° |
| C24 | C23 | C25 | H28 | 116.3° | 119.9° |
| C23 | C24 | O3 | N5 | 179.7° | 180.0° |
| C24 | C23 | C25 | C26 | 150.6° | 175.0° |
| C24 | C23 | C25 | H29 | 88.9° | 65.0° |
| C24 | C23 | C25 | H30 | 30.0° | 55.0° |
| C23 | C24 | N5 | C29 | 165.7° | 180.0° |
| C23 | C24 | N5 | H40 | 14.3° | 0.0° |
| C24 | C23 | N3 | C18 | 105.3° | 155.0° |
| C25 | C23 | C24 | O3 | 76.5° | 120.0° |
| C23 | C25 | C26 | H29 | 120.6° | 120.0° |
| C23 | C25 | C26 | H30 | 120.6° | 120.0° |
| C23 | C25 | H29 | H30 | 118.2° | 120.1° |
| C23 | C25 | C26 | C27 | 158.6° | 180.0° |
| C23 | C25 | C26 | H31 | 80.9° | 60.0° |
| C23 | C25 | C26 | H32 | 38.0° | 60.0° |
| C25 | C23 | N3 | C18 | 131.9° | 85.0° |
| C25 | C23 | C24 | N5 | 103.8° | 60.0° |
| H28 | C23 | C24 | O3 | 167.3° | 120.0° |
| H28 | C23 | C25 | C26 | 34.3° | 55.0° |
| H28 | C23 | C25 | H29 | 154.9° | 175.0° |
| H28 | C23 | C25 | H30 | 86.3° | 64.9° |
| H28 | C23 | N3 | C18 | 15.4° | 35.1° |
| H28 | C23 | C24 | N5 | 12.4° | 60.0° |
| O3 | C24 | N5 | C29 | 14.6° | 0.0° |
| O3 | C24 | N5 | H40 | 165.4° | 180.0° |
| C26 | C25 | H29 | H30 | 118.3° | 119.9° |
| C25 | C26 | C27 | H31 | 120.5° | 120.0° |
| C25 | C26 | C27 | H32 | 120.6° | 120.0° |
| C25 | C26 | H31 | H32 | 118.3° | 120.0° |
| C25 | C26 | C27 | C28 | 67.1° | 180.0° |
| C25 | C26 | C27 | H33 | 53.2° | 60.0° |
| C25 | C26 | C27 | H34 | 172.5° | 60.0° |
| H29 | C25 | C26 | C27 | 38.0° | 60.0° |
| H29 | C25 | C26 | H31 | 158.6° | 180.0° |
| H29 | C25 | C26 | H32 | 82.5° | 60.0° |
| H30 | C25 | C26 | C27 | 80.9° | 60.0° |
| H30 | C25 | C26 | H31 | 39.7° | 60.0° |
| H30 | C25 | C26 | H32 | 158.6° | 180.0° |
| C27 | C26 | H31 | H32 | 118.2° | 120.0° |
| C26 | C27 | C28 | H33 | 120.4° | 120.0° |
| C26 | C27 | C28 | H34 | 120.3° | 120.0° |
| C26 | C27 | H33 | H34 | 119.0° | 120.0° |
| C26 | C27 | C28 | N4 | 165.2° | 180.0° |
| C26 | C27 | C28 | H35 | 44.7° | 60.0° |
| C26 | C27 | C28 | H36 | 74.2° | 60.0° |
| H31 | C26 | C27 | C28 | 172.3° | 60.0° |
| H31 | C26 | C27 | H33 | 67.3° | 180.0° |
| H31 | C26 | C27 | H34 | 52.0° | 60.0° |
| H32 | C26 | C27 | C28 | 53.4° | 60.0° |
| H32 | C26 | C27 | H33 | 173.8° | 60.0° |
| H32 | C26 | C27 | H34 | 66.9° | 180.0° |
| C28 | C27 | H33 | H34 | 118.9° | 120.1° |
| C27 | C28 | N4 | H35 | 120.5° | 120.0° |
| C27 | C28 | N4 | H36 | 120.5° | 120.0° |
| C27 | C28 | H35 | H36 | 118.5° | 120.1° |
| C27 | C28 | N4 | H37 | 180.0° | 180.0° |
| C27 | C28 | N4 | H38 | 60.0° | 60.0° |
| C27 | C28 | N4 | H39 | 60.0° | 60.0° |
| H33 | C27 | C28 | N4 | 74.4° | 60.0° |
| H33 | C27 | C28 | H35 | 165.1° | 180.0° |
| H33 | C27 | C28 | H36 | 46.1° | 59.9° |
| H34 | C27 | C28 | N4 | 44.9° | 60.0° |
| H34 | C27 | C28 | H35 | 75.6° | 59.9° |
| H34 | C27 | C28 | H36 | 165.4° | 180.0° |
| N4 | C28 | H35 | H36 | 118.5° | 119.9° |
| C28 | N4 | H37 | H38 | 120.0° | 120.0° |
| C28 | N4 | H37 | H39 | 120.0° | 120.0° |
| C28 | N4 | H38 | H39 | 120.0° | 119.9° |
| H35 | C28 | N4 | H37 | 59.5° | 60.0° |
| H35 | C28 | N4 | H38 | 179.5° | 180.0° |
| H35 | C28 | N4 | H39 | 60.6° | 60.0° |
| H36 | C28 | N4 | H37 | 59.5° | 60.0° |
| H36 | C28 | N4 | H38 | 60.5° | 60.0° |
| H36 | C28 | N4 | H39 | 179.5° | 180.0° |
| H37 | N4 | H38 | H39 | 120.0° | 120.1° |
| C29 | N5 | H40 | C24 | 180.0° | 180.0° |
| N5 | C29 | C30 | C31 | 123.6° | 119.9° |
| N5 | C29 | C30 | H41 | 118.2° | 120.0° |
| N5 | C29 | C31 | H41 | 120.3° | 120.0° |
| N5 | C29 | C30 | O4 | 46.0° | 0.0° |
| N5 | C29 | C31 | C32 | 172.2° | 65.1° |
| N5 | C29 | C31 | H42 | 51.9° | 55.0° |
| N5 | C29 | C31 | H43 | 67.4° | 175.0° |
| N5 | C29 | C30 | N6 | 132.4° | 180.0° |
| H40 | N5 | C29 | C30 | 50.9° | 25.0° |
| H40 | N5 | C29 | C31 | 71.9° | 95.0° |
| H40 | N5 | C29 | H41 | 168.4° | 145.0° |
| C30 | C29 | C31 | H41 | 118.3° | 120.1° |
| C29 | C30 | O4 | N6 | 178.3° | 180.0° |
| C30 | C29 | C31 | C32 | 66.4° | 175.0° |
| C30 | C29 | C31 | H42 | 173.3° | 65.0° |
| C30 | C29 | C31 | H43 | 54.0° | 55.1° |
| C29 | C30 | N6 | C34 | 177.8° | 180.0° |
| C29 | C30 | N6 | H47 | 2.2° | 0.1° |
| C30 | C29 | N5 | C24 | 129.1° | 155.0° |
| C31 | C29 | C30 | O4 | 77.6° | 120.0° |
| C29 | C31 | C32 | H42 | 120.4° | 120.1° |
| C29 | C31 | C32 | H43 | 120.4° | 119.9° |
| C29 | C31 | H42 | H43 | 118.9° | 120.0° |
| C29 | C31 | C32 | C33 | 161.0° | 180.0° |
| C29 | C31 | C32 | H44 | 78.3° | 59.9° |
| C29 | C31 | C32 | H45 | 40.3° | 60.1° |
| C31 | C29 | N5 | C24 | 108.1° | 85.0° |
| C31 | C29 | C30 | N6 | 104.1° | 60.1° |
| H41 | C29 | C30 | O4 | 164.2° | 120.0° |
| H41 | C29 | C31 | C32 | 51.9° | 54.9° |
| H41 | C29 | C31 | H42 | 68.4° | 175.0° |
| H41 | C29 | C31 | H43 | 172.3° | 65.0° |
| H41 | C29 | N5 | C24 | 11.5° | 35.0° |
| H41 | C29 | C30 | N6 | 14.2° | 60.0° |
| O4 | C30 | N6 | C34 | 0.5° | 0.0° |
| O4 | C30 | N6 | H47 | 179.5° | 180.0° |
| C32 | C31 | H42 | H43 | 118.9° | 120.0° |
| C31 | C32 | C33 | H44 | 120.7° | 120.1° |
| C31 | C32 | C33 | H45 | 120.7° | 120.0° |
| C31 | C32 | H44 | H45 | 117.8° | 120.0° |
| C31 | C32 | C33 | O5 | 162.7° | 0.0° |
| C31 | C32 | C33 | O6 | 18.9° | 180.0° |
| H42 | C31 | C32 | C33 | 40.7° | 59.9° |
| H42 | C31 | C32 | H44 | 161.4° | 180.0° |
| H42 | C31 | C32 | H45 | 80.1° | 60.0° |
| H43 | C31 | C32 | C33 | 78.6° | 60.1° |
| H43 | C31 | C32 | H44 | 42.1° | 60.0° |
| H43 | C31 | C32 | H45 | 160.7° | 179.9° |
| C33 | C32 | H44 | H45 | 117.8° | 120.0° |
| C32 | C33 | O5 | O6 | 178.3° | 180.0° |
| C32 | C33 | O6 | H46 | 178.3° | 179.9° |
| H44 | C32 | C33 | O5 | 42.0° | 120.0° |
| H44 | C32 | C33 | O6 | 139.6° | 60.0° |
| H45 | C32 | C33 | O5 | 76.5° | 120.0° |
| H45 | C32 | C33 | O6 | 101.8° | 60.0° |
| O5 | C33 | O6 | H46 | 0.0° | 0.0° |
| C34 | N6 | H47 | C30 | 180.0° | 180.0° |
| N6 | C34 | C35 | C36 | 123.2° | 120.0° |
| N6 | C34 | C35 | H48 | 119.8° | 119.9° |
| N6 | C34 | C36 | H48 | 119.4° | 120.0° |
| N6 | C34 | C35 | O7 | 49.6° | 0.0° |
| N6 | C34 | C36 | O8 | 60.3° | 64.9° |
| N6 | C34 | C36 | C37 | 179.8° | 55.0° |
| N6 | C34 | C36 | H49 | 60.2° | 175.0° |
| N6 | C34 | C35 | N7 | 131.2° | 180.0° |
| H47 | N6 | C34 | C35 | 56.3° | 25.0° |
| H47 | N6 | C34 | C36 | 65.6° | 95.0° |
| H47 | N6 | C34 | H48 | 175.7° | 145.0° |
| C35 | C34 | C36 | H48 | 117.2° | 120.0° |
| C34 | C35 | O7 | N7 | 179.2° | 180.0° |
| C35 | C34 | C36 | O8 | 176.3° | 55.0° |
| C35 | C34 | C36 | C37 | 56.9° | 175.0° |
| C35 | C34 | C36 | H49 | 63.2° | 65.0° |
| C34 | C35 | N7 | C38 | 168.5° | 180.0° |
| C34 | C35 | N7 | H54 | 11.5° | 0.0° |
| C35 | C34 | N6 | C30 | 123.7° | 155.0° |
| C36 | C34 | C35 | O7 | 73.6° | 120.0° |
| C34 | C36 | O8 | C37 | 120.4° | 120.0° |
| C34 | C36 | O8 | H49 | 119.6° | 120.1° |
| C34 | C36 | C37 | H49 | 119.9° | 120.0° |
| C34 | C36 | O8 | H50 | 180.0° | 180.0° |
| C34 | C36 | C37 | H51 | 180.0° | 60.0° |
| C34 | C36 | C37 | H52 | 60.0° | 179.9° |
| C34 | C36 | C37 | H53 | 60.0° | 60.0° |
| C36 | C34 | N6 | C30 | 114.4° | 85.0° |
| C36 | C34 | C35 | N7 | 105.6° | 60.0° |
| H48 | C34 | C35 | O7 | 169.4° | 120.0° |
| H48 | C34 | C36 | O8 | 59.1° | 175.1° |
| H48 | C34 | C36 | C37 | 60.4° | 65.0° |
| H48 | C34 | C36 | H49 | 179.6° | 55.0° |
| H48 | C34 | N6 | C30 | 4.3° | 35.0° |
| H48 | C34 | C35 | N7 | 11.3° | 60.1° |
| O7 | C35 | N7 | C38 | 10.7° | 0.0° |
| O7 | C35 | N7 | H54 | 169.3° | 180.0° |
| O8 | C36 | C37 | H49 | 120.7° | 120.0° |
| O8 | C36 | C37 | H51 | 60.6° | 60.0° |
| O8 | C36 | C37 | H52 | 179.4° | 60.1° |
| O8 | C36 | C37 | H53 | 59.4° | 180.0° |
| C37 | C36 | O8 | H50 | 59.6° | 60.0° |
| C36 | C37 | H51 | H52 | 120.0° | 120.1° |
| C36 | C37 | H51 | H53 | 120.0° | 120.0° |
| C36 | C37 | H52 | H53 | 120.0° | 119.9° |
| H49 | C36 | O8 | H50 | 60.4° | 59.9° |
| H49 | C36 | C37 | H51 | 60.1° | 180.0° |
| H49 | C36 | C37 | H52 | 59.9° | 59.9° |
| H49 | C36 | C37 | H53 | 179.9° | 60.0° |
| H51 | C37 | H52 | H53 | 120.0° | 120.0° |
| C38 | N7 | H54 | C35 | 180.0° | 179.9° |
| N7 | C38 | C39 | C40 | 122.6° | 120.0° |
| N7 | C38 | C39 | H55 | 119.8° | 120.1° |
| N7 | C38 | C40 | H55 | 119.4° | 120.0° |
| N7 | C38 | C39 | O9 | 47.9° | 0.1° |
| N7 | C38 | C40 | C41 | 157.0° | 65.0° |
| N7 | C38 | C40 | H56 | 36.2° | 55.0° |
| N7 | C38 | C40 | H57 | 82.3° | 175.0° |
| N7 | C38 | C39 | N8 | 135.2° | 180.0° |
| H54 | N7 | C38 | C39 | 101.6° | 24.9° |
| H54 | N7 | C38 | C40 | 20.3° | 95.0° |
| H54 | N7 | C38 | H55 | 139.2° | 145.0° |
| C39 | C38 | C40 | H55 | 117.7° | 120.0° |
| C38 | C39 | O9 | N8 | 176.7° | 180.0° |
| C39 | C38 | C40 | C41 | 80.1° | 175.0° |
| C39 | C38 | C40 | H56 | 159.1° | 65.0° |
| C39 | C38 | C40 | H57 | 40.6° | 55.0° |
| C38 | C39 | N8 | C43 | 179.6° | 179.9° |
| C38 | C39 | N8 | H61 | 0.5° | 0.1° |
| C39 | C38 | N7 | C35 | 78.4° | 155.0° |
| C40 | C38 | C39 | O9 | 74.7° | 120.0° |
| C38 | C40 | C41 | H56 | 120.8° | 120.0° |
| C38 | C40 | C41 | H57 | 120.8° | 120.1° |
| C38 | C40 | H56 | H57 | 117.6° | 120.0° |
| C38 | C40 | C41 | C42 | 151.2° | 180.0° |
| C38 | C40 | C41 | H58 | 88.1° | 60.0° |
| C38 | C40 | C41 | H59 | 30.6° | 60.0° |
| C40 | C38 | N7 | C35 | 159.7° | 85.0° |
| C40 | C38 | C39 | N8 | 102.2° | 60.0° |
| H55 | C38 | C39 | O9 | 167.6° | 120.0° |
| H55 | C38 | C40 | C41 | 37.5° | 55.0° |
| H55 | C38 | C40 | H56 | 83.2° | 175.0° |
| H55 | C38 | C40 | H57 | 158.3° | 65.0° |
| H55 | C38 | N7 | C35 | 40.8° | 35.0° |
| H55 | C38 | C39 | N8 | 15.4° | 59.9° |
| O9 | C39 | N8 | C43 | 3.6° | 0.0° |
| O9 | C39 | N8 | H61 | 176.4° | 180.0° |
| C41 | C40 | H56 | H57 | 117.6° | 120.0° |
| C40 | C41 | C42 | H58 | 120.7° | 120.0° |
| C40 | C41 | C42 | H59 | 120.7° | 120.0° |
| C40 | C41 | H58 | H59 | 118.0° | 120.0° |
| C40 | C41 | C42 | O10 | 169.6° | 0.0° |
| C40 | C41 | C42 | O11 | 10.3° | 180.0° |
| H56 | C40 | C41 | C42 | 30.4° | 60.0° |
| H56 | C40 | C41 | H58 | 151.1° | 180.0° |
| H56 | C40 | C41 | H59 | 90.2° | 60.0° |
| H57 | C40 | C41 | C42 | 88.0° | 60.0° |
| H57 | C40 | C41 | H58 | 32.7° | 60.1° |
| H57 | C40 | C41 | H59 | 151.3° | 179.9° |
| C42 | C41 | H58 | H59 | 118.0° | 119.9° |
| C41 | C42 | O10 | O11 | 179.8° | 180.0° |
| C41 | C42 | O11 | H60 | 179.8° | 180.0° |
| H58 | C41 | C42 | O10 | 69.8° | 120.0° |
| H58 | C41 | C42 | O11 | 110.4° | 60.0° |
| H59 | C41 | C42 | O10 | 48.9° | 120.1° |
| H59 | C41 | C42 | O11 | 130.9° | 60.0° |
| O10 | C42 | O11 | H60 | 0.0° | 0.0° |
| C43 | N8 | H61 | C39 | 180.0° | 180.0° |
| N8 | C43 | C44 | C45 | 122.8° | 120.0° |
| N8 | C43 | C44 | H62 | 120.0° | 120.0° |
| N8 | C43 | C45 | H62 | 121.4° | 120.0° |
| N8 | C43 | C44 | O12 | 163.9° | 0.0° |
| N8 | C43 | C44 | O13 | 18.7° | 180.0° |
| N8 | C43 | C45 | C46 | 63.3° | 180.0° |
| N8 | C43 | C45 | C47 | 59.1° | 60.1° |
| N8 | C43 | C45 | H63 | 177.4° | 60.0° |
| H61 | N8 | C43 | C44 | 40.8° | 95.0° |
| H61 | N8 | C43 | C45 | 78.9° | 25.0° |
| H61 | N8 | C43 | H62 | 160.4° | 145.0° |
| C44 | C43 | C45 | H62 | 117.5° | 120.0° |
| C43 | C44 | O12 | O13 | 177.4° | 180.0° |
| C44 | C43 | C45 | C46 | 175.7° | 60.1° |
| C44 | C43 | C45 | C47 | 62.0° | 180.0° |
| C44 | C43 | C45 | H63 | 56.3° | 60.0° |
| C43 | C44 | O13 | H70 | 177.4° | 179.9° |
| C44 | C43 | N8 | C39 | 139.2° | 85.0° |
| C45 | C43 | C44 | O12 | 73.3° | 120.0° |
| C45 | C43 | C44 | O13 | 104.1° | 60.0° |
| C43 | C45 | C46 | C47 | 123.0° | 119.9° |
| C43 | C45 | C46 | H63 | 119.1° | 120.0° |
| C43 | C45 | C47 | H63 | 118.0° | 120.0° |
| C43 | C45 | C46 | H64 | 180.0° | 60.0° |
| C43 | C45 | C46 | H65 | 60.0° | 180.0° |
| C43 | C45 | C46 | H66 | 60.0° | 60.1° |
| C43 | C45 | C47 | H67 | 180.0° | 60.1° |
| C43 | C45 | C47 | H68 | 60.0° | 180.0° |
| C43 | C45 | C47 | H69 | 60.0° | 60.0° |
| C45 | C43 | N8 | C39 | 101.1° | 155.0° |
| H62 | C43 | C44 | O12 | 43.9° | 120.0° |
| H62 | C43 | C44 | O13 | 138.7° | 60.0° |
| H62 | C43 | C45 | C46 | 58.1° | 60.0° |
| H62 | C43 | C45 | C47 | 179.5° | 59.9° |
| H62 | C43 | C45 | H63 | 61.2° | 180.0° |
| H62 | C43 | N8 | C39 | 19.6° | 35.0° |
| O12 | C44 | O13 | H70 | 0.0° | 0.1° |
| C46 | C45 | C47 | H63 | 117.8° | 120.0° |
| C45 | C46 | H64 | H65 | 120.0° | 120.0° |
| C45 | C46 | H64 | H66 | 120.0° | 120.0° |
| C45 | C46 | H65 | H66 | 120.0° | 119.9° |
| C46 | C45 | C47 | H67 | 55.9° | 180.0° |
| C46 | C45 | C47 | H68 | 64.2° | 60.1° |
| C46 | C45 | C47 | H69 | 175.8° | 60.0° |
| C47 | C45 | C46 | H64 | 57.0° | 60.0° |
| C47 | C45 | C46 | H65 | 177.0° | 60.1° |
| C47 | C45 | C46 | H66 | 63.0° | 180.0° |
| C45 | C47 | H67 | H68 | 120.0° | 119.9° |
| C45 | C47 | H67 | H69 | 120.0° | 120.1° |
| C45 | C47 | H68 | H69 | 120.0° | 120.0° |
| H63 | C45 | C46 | H64 | 60.9° | NaN° |
| H63 | C45 | C46 | H65 | 59.1° | 60.0° |
| H63 | C45 | C46 | H66 | 179.1° | 60.0° |
| H63 | C45 | C47 | H67 | 62.0° | 60.0° |
| H63 | C45 | C47 | H68 | 178.0° | 60.0° |
| H63 | C45 | C47 | H69 | 58.0° | 180.0° |
| H64 | C46 | H65 | H66 | 120.0° | 120.0° |
| H67 | C47 | H68 | H69 | 120.0° | 120.0° |
