PRD_000899
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.50Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.49Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.50Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.49Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.49Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.50Å | Aromatic |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | S1 | sing | 1.82Å | 1.80Å | |
| O1 | C13 | doub | 1.22Å | 1.23Å | |
| O2 | C14 | doub | 1.21Å | 1.22Å | |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| O4 | S1 | doub | 1.42Å | 1.47Å | |
| C10 | C15 | doub | 1.39Å | 1.51Å | Aromatic |
| C10 | C16 | sing | 1.40Å | 1.50Å | Aromatic |
| C11 | C15 | sing | 1.39Å | 1.50Å | Aromatic |
| C11 | C17 | doub | 1.40Å | 1.47Å | Aromatic |
| C12 | C16 | doub | 1.39Å | 1.49Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.50Å | Aromatic |
| N2 | C15 | sing | 1.40Å | 1.44Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| C13 | C16 | sing | 1.48Å | 1.52Å | |
| C14 | C17 | sing | 1.48Å | 1.50Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | C18 | sing | 1.46Å | 1.45Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | C26 | sing | 1.53Å | 1.53Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.50Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.48Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.49Å | Aromatic |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.48Å | Aromatic |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.38Å | 1.49Å | Aromatic |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.48Å | Aromatic |
| C24 | H25 | sing | 1.08Å | 1.08Å | |
| C25 | H26 | sing | 1.08Å | 1.08Å | |
| C26 | O5 | sing | 1.43Å | 1.39Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| O5 | H28 | sing | 0.97Å | 0.95Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | O6 | doub | 1.21Å | 1.23Å | |
| N4 | C29 | sing | 1.47Å | 1.43Å | |
| N4 | H31 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.49Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | O7 | doub | 1.21Å | 1.21Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.50Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| N5 | C35 | sing | 1.47Å | 1.43Å | |
| N5 | H42 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.51Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | O8 | doub | 1.21Å | 1.22Å | |
| C37 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| N6 | C38 | sing | 1.46Å | 1.45Å | |
| N6 | C47 | sing | 1.47Å | 1.44Å | |
| C38 | C39 | sing | 1.51Å | 1.49Å | |
| C38 | C40 | sing | 1.53Å | 1.52Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C39 | O9 | doub | 1.21Å | 1.21Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | doub | 1.38Å | 1.49Å | Aromatic |
| C41 | C43 | sing | 1.38Å | 1.50Å | Aromatic |
| C42 | C44 | sing | 1.38Å | 1.50Å | Aromatic |
| C42 | H50 | sing | 1.08Å | 1.08Å | |
| C43 | C45 | doub | 1.38Å | 1.50Å | Aromatic |
| C43 | H51 | sing | 1.08Å | 1.08Å | |
| C44 | C46 | doub | 1.38Å | 1.49Å | Aromatic |
| C44 | H52 | sing | 1.08Å | 1.08Å | |
| C45 | C46 | sing | 1.38Å | 1.49Å | Aromatic |
| C45 | H53 | sing | 1.08Å | 1.08Å | |
| C46 | H54 | sing | 1.08Å | 1.08Å | |
| C47 | H55 | sing | 1.09Å | 1.10Å | |
| C47 | H56 | sing | 1.09Å | 1.10Å | |
| C47 | H57 | sing | 1.09Å | 1.10Å | |
| C48 | O11 | sing | 1.45Å | 1.40Å | |
| O10 | C52 | doub | 1.21Å | 1.23Å | |
| C49 | C50 | sing | 1.55Å | 1.51Å | |
| C49 | C51 | sing | 1.55Å | 1.51Å | |
| C50 | C53 | sing | 1.54Å | 1.48Å | |
| C51 | N7 | sing | 1.47Å | 1.45Å | |
| O11 | C52 | sing | 1.34Å | 1.39Å | |
| C52 | C53 | sing | 1.51Å | 1.51Å | |
| C53 | N7 | sing | 1.47Å | 1.46Å | |
| C48 | H58 | sing | 1.09Å | 1.10Å | |
| C48 | H59 | sing | 1.09Å | 1.10Å | |
| C48 | H60 | sing | 1.09Å | 1.10Å | |
| C49 | H61 | sing | 1.09Å | 1.10Å | |
| C49 | H62 | sing | 1.09Å | 1.10Å | |
| C50 | H63 | sing | 1.09Å | 1.10Å | |
| C50 | H64 | sing | 1.09Å | 1.10Å | |
| C51 | H65 | sing | 1.09Å | 1.10Å | |
| C51 | H66 | sing | 1.09Å | 1.10Å | |
| C53 | H67 | sing | 1.09Å | 1.10Å | |
| N1 | C13 | sing | 1.35Å | 1.44Å | |
| C14 | N3 | sing | 1.35Å | 1.45Å | |
| C28 | N4 | sing | 1.35Å | 1.47Å | |
| C30 | N5 | sing | 1.35Å | 1.45Å | |
| C36 | N6 | sing | 1.35Å | 1.45Å | |
| C39 | N7 | sing | 1.35Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C8 | N1 | 111.5° | 109.5° |
| C1 | C8 | C7 | 109.9° | 109.5° |
| C8 | C1 | H1 | 109.5° | 109.5° |
| C8 | C1 | H2 | 109.5° | 109.5° |
| C8 | C1 | H3 | 109.5° | 109.5° |
| C1 | C8 | H10 | 109.8° | 109.5° |
| C3 | C2 | C4 | 121.6° | 120.0° |
| C2 | C3 | C5 | 119.3° | 120.0° |
| C3 | C2 | H4 | 119.2° | 120.0° |
| C2 | C3 | H5 | 120.3° | 120.0° |
| C2 | C4 | C6 | 119.2° | 120.0° |
| C4 | C2 | H4 | 119.2° | 120.0° |
| C2 | C4 | H6 | 120.4° | 120.0° |
| C3 | C5 | C7 | 119.2° | 120.0° |
| C5 | C3 | H5 | 120.4° | 120.0° |
| C3 | C5 | H7 | 120.4° | 120.0° |
| C4 | C6 | C7 | 119.4° | 120.0° |
| C6 | C4 | H6 | 120.4° | 120.0° |
| C4 | C6 | H8 | 120.3° | 120.0° |
| C5 | C7 | C6 | 121.3° | 120.0° |
| C5 | C7 | C8 | 118.3° | 120.0° |
| C7 | C5 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | H8 | 120.3° | 120.0° |
| N1 | C8 | C7 | 105.6° | 109.4° |
| C8 | N1 | H9 | 119.9° | 120.0° |
| N1 | C8 | H10 | 110.4° | 109.4° |
| C8 | N1 | C13 | 120.1° | 120.0° |
| C7 | C8 | H10 | 109.6° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H9 | N1 | C13 | 120.0° | 119.9° |
| C9 | S1 | O3 | 108.2° | 110.5° |
| C9 | S1 | O4 | 108.9° | 110.5° |
| C9 | S1 | N2 | 109.4° | 104.4° |
| S1 | C9 | H11 | 109.5° | 109.4° |
| S1 | C9 | H12 | 109.4° | 109.5° |
| S1 | C9 | H13 | 109.4° | 109.4° |
| O1 | C13 | C16 | 119.7° | 120.0° |
| O1 | C13 | N1 | 123.4° | 120.0° |
| O2 | C14 | C17 | 117.8° | 120.0° |
| O2 | C14 | N3 | 125.9° | 120.0° |
| O3 | S1 | O4 | 115.3° | 121.0° |
| O3 | S1 | N2 | 110.7° | 104.3° |
| O4 | S1 | N2 | 104.2° | 104.3° |
| C15 | C10 | C16 | 118.8° | 120.1° |
| C10 | C15 | C11 | 122.6° | 120.1° |
| C10 | C15 | N2 | 122.1° | 119.9° |
| C15 | C10 | H14 | 120.6° | 120.0° |
| C10 | C16 | C12 | 119.7° | 119.9° |
| C10 | C16 | C13 | 123.0° | 120.0° |
| C16 | C10 | H14 | 120.6° | 120.0° |
| C15 | C11 | C17 | 116.1° | 120.1° |
| C11 | C15 | N2 | 115.2° | 120.0° |
| C15 | C11 | H15 | 121.9° | 120.0° |
| C11 | C17 | C12 | 123.7° | 119.9° |
| C11 | C17 | C14 | 121.2° | 120.0° |
| C17 | C11 | H15 | 121.9° | 119.9° |
| C16 | C12 | C17 | 119.1° | 119.8° |
| C12 | C16 | C13 | 117.3° | 120.0° |
| C16 | C12 | H16 | 120.5° | 120.0° |
| C12 | C17 | C14 | 115.1° | 120.0° |
| C17 | C12 | H16 | 120.4° | 120.1° |
| C15 | N2 | S1 | 119.0° | 120.0° |
| C15 | N2 | H17 | 107.0° | 120.0° |
| S1 | N2 | H17 | 107.0° | 120.0° |
| C16 | C13 | N1 | 116.9° | 120.0° |
| C17 | C14 | N3 | 116.1° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| C18 | N3 | H18 | 120.0° | 120.0° |
| N3 | C18 | C19 | 105.2° | 109.4° |
| N3 | C18 | C26 | 108.6° | 109.5° |
| N3 | C18 | H19 | 110.7° | 109.5° |
| C18 | N3 | C14 | 120.0° | 120.0° |
| H18 | N3 | C14 | 120.0° | 120.0° |
| C19 | C18 | C26 | 113.1° | 109.5° |
| C19 | C18 | H19 | 109.7° | 109.5° |
| C18 | C19 | C20 | 111.8° | 109.5° |
| C18 | C19 | H20 | 108.9° | 109.5° |
| C18 | C19 | H21 | 108.9° | 109.5° |
| C26 | C18 | H19 | 109.5° | 109.5° |
| C18 | C26 | O5 | 113.5° | 109.5° |
| C18 | C26 | C27 | 114.5° | 109.5° |
| C18 | C26 | H27 | 102.7° | 109.5° |
| C20 | C19 | H20 | 108.9° | 109.4° |
| C20 | C19 | H21 | 108.9° | 109.5° |
| C19 | C20 | C21 | 123.4° | 120.0° |
| C19 | C20 | C22 | 119.4° | 120.0° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| C21 | C20 | C22 | 117.2° | 120.0° |
| C20 | C21 | C23 | 120.2° | 120.0° |
| C20 | C21 | H22 | 119.9° | 120.0° |
| C20 | C22 | C24 | 122.6° | 120.0° |
| C20 | C22 | H23 | 118.7° | 120.0° |
| C23 | C21 | H22 | 119.9° | 120.0° |
| C21 | C23 | C25 | 121.4° | 120.0° |
| C21 | C23 | H24 | 119.3° | 120.0° |
| C24 | C22 | H23 | 118.7° | 120.0° |
| C22 | C24 | C25 | 120.0° | 120.0° |
| C22 | C24 | H25 | 120.0° | 120.0° |
| C25 | C23 | H24 | 119.3° | 120.0° |
| C23 | C25 | C24 | 118.5° | 120.0° |
| C23 | C25 | H26 | 120.7° | 120.0° |
| C25 | C24 | H25 | 120.0° | 120.0° |
| C24 | C25 | H26 | 120.7° | 120.0° |
| O5 | C26 | C27 | 117.1° | 109.5° |
| O5 | C26 | H27 | 104.0° | 109.5° |
| C26 | O5 | H28 | 109.5° | 114.0° |
| C27 | C26 | H27 | 102.6° | 109.4° |
| C26 | C27 | C28 | 111.9° | 109.5° |
| C26 | C27 | H29 | 108.8° | 109.4° |
| C26 | C27 | H30 | 108.9° | 109.5° |
| C28 | C27 | H29 | 108.9° | 109.4° |
| C28 | C27 | H30 | 108.8° | 109.5° |
| C27 | C28 | O6 | 123.9° | 120.0° |
| C27 | C28 | N4 | 114.3° | 119.9° |
| H29 | C27 | H30 | 109.5° | 109.5° |
| O6 | C28 | N4 | 121.9° | 120.0° |
| C29 | N4 | H31 | 120.6° | 120.0° |
| N4 | C29 | C30 | 107.2° | 109.5° |
| N4 | C29 | C31 | 108.2° | 109.4° |
| N4 | C29 | H32 | 111.7° | 109.5° |
| C29 | N4 | C28 | 118.9° | 119.9° |
| H31 | N4 | C28 | 120.5° | 120.1° |
| C30 | C29 | C31 | 108.7° | 109.5° |
| C30 | C29 | H32 | 110.8° | 109.5° |
| C29 | C30 | O7 | 121.7° | 120.0° |
| C29 | C30 | N5 | 117.8° | 120.0° |
| C31 | C29 | H32 | 110.3° | 109.4° |
| C29 | C31 | C32 | 111.5° | 109.4° |
| C29 | C31 | H33 | 108.9° | 109.4° |
| C29 | C31 | H34 | 109.0° | 109.5° |
| O7 | C30 | N5 | 120.4° | 120.0° |
| C32 | C31 | H33 | 109.0° | 109.5° |
| C32 | C31 | H34 | 109.0° | 109.5° |
| C31 | C32 | C33 | 109.4° | 109.5° |
| C31 | C32 | C34 | 107.0° | 109.4° |
| C31 | C32 | H35 | 110.1° | 109.5° |
| H33 | C31 | H34 | 109.4° | 109.5° |
| C33 | C32 | C34 | 109.6° | 109.5° |
| C33 | C32 | H35 | 110.5° | 109.5° |
| C32 | C33 | H36 | 109.5° | 109.5° |
| C32 | C33 | H37 | 109.4° | 109.4° |
| C32 | C33 | H38 | 109.4° | 109.5° |
| C34 | C32 | H35 | 110.2° | 109.4° |
| C32 | C34 | H39 | 109.5° | 109.4° |
| C32 | C34 | H40 | 109.5° | 109.5° |
| C32 | C34 | H41 | 109.5° | 109.4° |
| H36 | C33 | H37 | 109.5° | 109.5° |
| H36 | C33 | H38 | 109.5° | 109.5° |
| H37 | C33 | H38 | 109.5° | 109.5° |
| H39 | C34 | H40 | 109.4° | 109.5° |
| H39 | C34 | H41 | 109.5° | 109.5° |
| H40 | C34 | H41 | 109.5° | 109.5° |
| C35 | N5 | H42 | 119.6° | 120.0° |
| N5 | C35 | C36 | 109.2° | 109.4° |
| N5 | C35 | C37 | 108.3° | 109.5° |
| N5 | C35 | H43 | 111.9° | 109.5° |
| C35 | N5 | C30 | 120.8° | 120.0° |
| H42 | N5 | C30 | 119.6° | 120.0° |
| C36 | C35 | C37 | 106.1° | 109.4° |
| C36 | C35 | H43 | 110.5° | 109.5° |
| C35 | C36 | O8 | 119.3° | 120.0° |
| C35 | C36 | N6 | 121.0° | 120.0° |
| C37 | C35 | H43 | 110.7° | 109.5° |
| C35 | C37 | H44 | 109.5° | 109.5° |
| C35 | C37 | H45 | 109.5° | 109.4° |
| C35 | C37 | H46 | 109.4° | 109.5° |
| O8 | C36 | N6 | 119.6° | 120.0° |
| H44 | C37 | H45 | 109.5° | 109.5° |
| H44 | C37 | H46 | 109.5° | 109.5° |
| H45 | C37 | H46 | 109.5° | 109.5° |
| C38 | N6 | C47 | 120.1° | 120.0° |
| N6 | C38 | C39 | 113.5° | 109.5° |
| N6 | C38 | C40 | 110.3° | 109.5° |
| N6 | C38 | H47 | 109.0° | 109.4° |
| C38 | N6 | C36 | 118.7° | 120.0° |
| N6 | C47 | H55 | 109.5° | 109.5° |
| N6 | C47 | H56 | 109.5° | 109.5° |
| N6 | C47 | H57 | 109.5° | 109.5° |
| C47 | N6 | C36 | 121.1° | 120.0° |
| C39 | C38 | C40 | 107.3° | 109.5° |
| C39 | C38 | H47 | 108.5° | 109.4° |
| C38 | C39 | O9 | 121.8° | 120.0° |
| C38 | C39 | N7 | 118.3° | 120.0° |
| C40 | C38 | H47 | 108.1° | 109.5° |
| C38 | C40 | C41 | 110.1° | 109.5° |
| C38 | C40 | H48 | 109.3° | 109.5° |
| C38 | C40 | H49 | 109.3° | 109.4° |
| O9 | C39 | N7 | 120.0° | 120.0° |
| C41 | C40 | H48 | 109.3° | 109.5° |
| C41 | C40 | H49 | 109.3° | 109.5° |
| C40 | C41 | C42 | 120.5° | 120.0° |
| C40 | C41 | C43 | 120.0° | 119.9° |
| H48 | C40 | H49 | 109.4° | 109.4° |
| C42 | C41 | C43 | 119.5° | 120.0° |
| C41 | C42 | C44 | 120.6° | 120.0° |
| C41 | C42 | H50 | 119.7° | 120.0° |
| C41 | C43 | C45 | 119.5° | 119.9° |
| C41 | C43 | H51 | 120.3° | 120.1° |
| C44 | C42 | H50 | 119.7° | 119.9° |
| C42 | C44 | C46 | 120.3° | 120.0° |
| C42 | C44 | H52 | 119.8° | 120.0° |
| C45 | C43 | H51 | 120.2° | 120.0° |
| C43 | C45 | C46 | 120.8° | 120.0° |
| C43 | C45 | H53 | 119.6° | 120.0° |
| C46 | C44 | H52 | 119.9° | 120.0° |
| C44 | C46 | C45 | 119.4° | 120.0° |
| C44 | C46 | H54 | 120.3° | 120.0° |
| C46 | C45 | H53 | 119.6° | 120.0° |
| C45 | C46 | H54 | 120.3° | 120.0° |
| H55 | C47 | H56 | 109.5° | 109.5° |
| H55 | C47 | H57 | 109.4° | 109.4° |
| H56 | C47 | H57 | 109.4° | 109.4° |
| C48 | O11 | C52 | 120.0° | 117.0° |
| O11 | C48 | H58 | 109.5° | 109.5° |
| O11 | C48 | H59 | 109.4° | 109.5° |
| O11 | C48 | H60 | 109.5° | 109.5° |
| O10 | C52 | O11 | 118.8° | 120.0° |
| O10 | C52 | C53 | 121.8° | 120.0° |
| C50 | C49 | C51 | 105.2° | 101.6° |
| C49 | C50 | C53 | 104.6° | 102.9° |
| C50 | C49 | H61 | 110.5° | 111.0° |
| C50 | C49 | H62 | 110.5° | 110.9° |
| C49 | C50 | H63 | 110.7° | 110.8° |
| C49 | C50 | H64 | 110.7° | 110.7° |
| C49 | C51 | N7 | 103.6° | 104.8° |
| C51 | C49 | H61 | 110.5° | 111.0° |
| C51 | C49 | H62 | 110.5° | 111.1° |
| C49 | C51 | H65 | 110.9° | 110.4° |
| C49 | C51 | H66 | 110.9° | 110.3° |
| C50 | C53 | C52 | 111.9° | 109.9° |
| C50 | C53 | N7 | 105.7° | 107.3° |
| C53 | C50 | H63 | 110.7° | 110.7° |
| C53 | C50 | H64 | 110.7° | 110.7° |
| C50 | C53 | H67 | 108.1° | 109.9° |
| C51 | N7 | C53 | 111.3° | 108.7° |
| N7 | C51 | H65 | 110.9° | 110.4° |
| N7 | C51 | H66 | 110.9° | 110.3° |
| C51 | N7 | C39 | 125.6° | 125.6° |
| O11 | C52 | C53 | 118.8° | 120.0° |
| C52 | C53 | N7 | 115.0° | 109.9° |
| C52 | C53 | H67 | 107.6° | 109.8° |
| N7 | C53 | H67 | 108.2° | 110.1° |
| C53 | N7 | C39 | 123.1° | 125.7° |
| H58 | C48 | H59 | 109.5° | 109.5° |
| H58 | C48 | H60 | 109.4° | 109.5° |
| H59 | C48 | H60 | 109.5° | 109.4° |
| H61 | C49 | H62 | 109.5° | 110.9° |
| H63 | C50 | H64 | 109.5° | 110.7° |
| H65 | C51 | H66 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C8 | C7 | C5 | 67.4° | 100.0° |
| C1 | C8 | C7 | C6 | 113.8° | 80.0° |
| C1 | C8 | N1 | C7 | 119.3° | 120.0° |
| C1 | C8 | N1 | H10 | 122.3° | 120.0° |
| C1 | C8 | C7 | H10 | 120.8° | 120.0° |
| C8 | C1 | H1 | H2 | 120.0° | 120.0° |
| C8 | C1 | H1 | H3 | 120.1° | 120.0° |
| C8 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C8 | N1 | H9 | 46.5° | 95.0° |
| C1 | C8 | N1 | C13 | 133.5° | 85.0° |
| C3 | C2 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C5 | H5 | 180.0° | 180.0° |
| C3 | C2 | C4 | C6 | 0.2° | 0.1° |
| C2 | C3 | C5 | C7 | 0.6° | 0.0° |
| C3 | C2 | C4 | H6 | 179.8° | 180.0° |
| C2 | C3 | C5 | H7 | 179.3° | 180.0° |
| C4 | C2 | C3 | C5 | 0.3° | 0.1° |
| C2 | C4 | C6 | H6 | 180.0° | 179.9° |
| C2 | C4 | C6 | C7 | 0.5° | 0.0° |
| C4 | C2 | C3 | H5 | 179.8° | 180.0° |
| C2 | C4 | C6 | H8 | 179.5° | 179.9° |
| C3 | C5 | C7 | H7 | 180.0° | 180.0° |
| C3 | C5 | C7 | C6 | 1.0° | 0.0° |
| C3 | C5 | C7 | C8 | 179.8° | 180.0° |
| C5 | C3 | C2 | H4 | 179.8° | 179.7° |
| C4 | C6 | C7 | C5 | 0.9° | 0.0° |
| C4 | C6 | C7 | H8 | 180.0° | 179.9° |
| C4 | C6 | C7 | C8 | 179.7° | 180.0° |
| C6 | C4 | C2 | H4 | 179.8° | 179.7° |
| C5 | C7 | C6 | C8 | 178.8° | 180.0° |
| C5 | C7 | C8 | N1 | 52.9° | 140.0° |
| C7 | C5 | C3 | H5 | 179.4° | 180.0° |
| C5 | C7 | C6 | H8 | 179.1° | 180.0° |
| C5 | C7 | C8 | H10 | 171.8° | 20.0° |
| C6 | C7 | C8 | N1 | 125.9° | 40.0° |
| C7 | C6 | C4 | H6 | 179.5° | 179.9° |
| C6 | C7 | C5 | H7 | 179.0° | 179.9° |
| C6 | C7 | C8 | H10 | 7.0° | 160.0° |
| N1 | C8 | C7 | H10 | 118.9° | 120.0° |
| N1 | C8 | C1 | H1 | 180.0° | 60.0° |
| N1 | C8 | C1 | H2 | 60.0° | 60.0° |
| N1 | C8 | C1 | H3 | 60.0° | 180.0° |
| C8 | N1 | H9 | C13 | 180.0° | 180.0° |
| C8 | N1 | C13 | O1 | 2.2° | 0.1° |
| C8 | N1 | C13 | C16 | 179.4° | 180.0° |
| C7 | C8 | C1 | H1 | 63.3° | 60.0° |
| C7 | C8 | C1 | H2 | 56.7° | 180.0° |
| C7 | C8 | C1 | H3 | 176.7° | 60.0° |
| C8 | C7 | C5 | H7 | 0.2° | 0.1° |
| C8 | C7 | C6 | H8 | 0.3° | 0.0° |
| C7 | C8 | N1 | H9 | 72.8° | 25.0° |
| C7 | C8 | N1 | C13 | 107.2° | 155.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C8 | H10 | 57.4° | 180.0° |
| H2 | C1 | C8 | H10 | 177.4° | 60.0° |
| H3 | C1 | C8 | H10 | 62.6° | 60.0° |
| H4 | C2 | C3 | H5 | 0.2° | 0.3° |
| H4 | C2 | C4 | H6 | 0.2° | 0.4° |
| H5 | C3 | C5 | H7 | 0.7° | 0.1° |
| H6 | C4 | C6 | H8 | 0.5° | 0.0° |
| H9 | N1 | C8 | H10 | 168.8° | 145.0° |
| H9 | N1 | C13 | O1 | 177.8° | 180.0° |
| H9 | N1 | C13 | C16 | 0.6° | 0.1° |
| H10 | C8 | N1 | C13 | 11.2° | 35.0° |
| C9 | S1 | O3 | O4 | 122.2° | 131.5° |
| C9 | S1 | O3 | N2 | 119.9° | 111.7° |
| C9 | S1 | O4 | N2 | 116.7° | 111.7° |
| C9 | S1 | N2 | C15 | 84.7° | 65.0° |
| S1 | C9 | H11 | H12 | 120.0° | 120.0° |
| S1 | C9 | H11 | H13 | 120.0° | 119.9° |
| S1 | C9 | H12 | H13 | 120.0° | 119.9° |
| C9 | S1 | N2 | H17 | 36.6° | 114.9° |
| O1 | C13 | C16 | C10 | 42.5° | 0.1° |
| O1 | C13 | C16 | C12 | 138.0° | 180.0° |
| O1 | C13 | C16 | N1 | 178.4° | 179.9° |
| O2 | C14 | C17 | C11 | 46.1° | 0.0° |
| O2 | C14 | C17 | C12 | 131.5° | 179.9° |
| O2 | C14 | C17 | N3 | 176.2° | 180.0° |
| O2 | C14 | N3 | C18 | 0.1° | 0.0° |
| O2 | C14 | N3 | H18 | 179.9° | 179.9° |
| O3 | S1 | O4 | N2 | 121.5° | 116.8° |
| O3 | S1 | N2 | C15 | 34.4° | 51.1° |
| O3 | S1 | C9 | H11 | 180.0° | 51.6° |
| O3 | S1 | C9 | H12 | 60.0° | 171.7° |
| O3 | S1 | C9 | H13 | 60.0° | 68.4° |
| O3 | S1 | N2 | H17 | 155.8° | 129.0° |
| O4 | S1 | N2 | C15 | 158.9° | 179.0° |
| O4 | S1 | C9 | H11 | 54.0° | 171.7° |
| O4 | S1 | C9 | H12 | 66.0° | 51.6° |
| O4 | S1 | C9 | H13 | 174.0° | 68.4° |
| O4 | S1 | N2 | H17 | 79.7° | 1.1° |
| C15 | C10 | C16 | H14 | 180.0° | 179.8° |
| C10 | C15 | C11 | N2 | 178.0° | 180.0° |
| C10 | C15 | C11 | C17 | 2.3° | 0.0° |
| C15 | C10 | C16 | C12 | 0.4° | 0.1° |
| C10 | C15 | N2 | S1 | 26.0° | 45.0° |
| C15 | C10 | C16 | C13 | 179.1° | 180.0° |
| C10 | C15 | C11 | H15 | 177.7° | 180.0° |
| C10 | C15 | N2 | H17 | 95.4° | 135.1° |
| C16 | C10 | C15 | C11 | 1.8° | 0.1° |
| C10 | C16 | C12 | C13 | 179.5° | 179.9° |
| C10 | C16 | C12 | C17 | 0.4° | 0.1° |
| C16 | C10 | C15 | N2 | 179.7° | 179.9° |
| C10 | C16 | C12 | H16 | 179.6° | 179.9° |
| C10 | C16 | C13 | N1 | 139.0° | 180.0° |
| C15 | C11 | C17 | H15 | 180.0° | 180.0° |
| C15 | C11 | C17 | C12 | 1.5° | 0.0° |
| C11 | C15 | N2 | S1 | 156.0° | 135.0° |
| C15 | C11 | C17 | C14 | 178.8° | 180.0° |
| C11 | C15 | C10 | H14 | 178.2° | 179.8° |
| C11 | C15 | N2 | H17 | 82.6° | 44.9° |
| C11 | C17 | C12 | C16 | 0.2° | 0.0° |
| C11 | C17 | C12 | C14 | 177.5° | 180.0° |
| C17 | C11 | C15 | N2 | 179.7° | 180.0° |
| C11 | C17 | C12 | H16 | 179.8° | 179.9° |
| C11 | C17 | C14 | N3 | 137.6° | 180.0° |
| C16 | C12 | C17 | H16 | 180.0° | 180.0° |
| C16 | C12 | C17 | C14 | 177.7° | 179.9° |
| C12 | C16 | C10 | H14 | 179.6° | 179.7° |
| C12 | C16 | C13 | N1 | 40.5° | 0.1° |
| C17 | C12 | C16 | C13 | 179.9° | 179.9° |
| C12 | C17 | C11 | H15 | 178.5° | 180.0° |
| C12 | C17 | C14 | N3 | 44.8° | 0.0° |
| C15 | N2 | S1 | H17 | 121.4° | 179.9° |
| N2 | C15 | C10 | H14 | 0.3° | 0.3° |
| N2 | C15 | C11 | H15 | 0.3° | 0.0° |
| N2 | S1 | C9 | H11 | 59.3° | 60.0° |
| N2 | S1 | C9 | H12 | 179.3° | 60.0° |
| N2 | S1 | C9 | H13 | 60.7° | 180.0° |
| C13 | C16 | C10 | H14 | 0.9° | 0.1° |
| C13 | C16 | C12 | H16 | 0.1° | 0.0° |
| C14 | C17 | C11 | H15 | 1.2° | 0.0° |
| C14 | C17 | C12 | H16 | 2.3° | 0.1° |
| C17 | C14 | N3 | C18 | 175.9° | 179.9° |
| C17 | C14 | N3 | H18 | 4.1° | 0.1° |
| H11 | C9 | H12 | H13 | 120.0° | 120.1° |
| C18 | N3 | H18 | C14 | 180.0° | 179.9° |
| N3 | C18 | C19 | C26 | 118.4° | 120.0° |
| N3 | C18 | C19 | H19 | 119.1° | 120.0° |
| N3 | C18 | C26 | H19 | 120.9° | 120.0° |
| N3 | C18 | C19 | C20 | 44.4° | 65.0° |
| N3 | C18 | C19 | H20 | 76.0° | 55.0° |
| N3 | C18 | C19 | H21 | 164.7° | 175.0° |
| N3 | C18 | C26 | O5 | 57.9° | 60.0° |
| N3 | C18 | C26 | C27 | 80.1° | 60.1° |
| N3 | C18 | C26 | H27 | 169.6° | 180.0° |
| H18 | N3 | C18 | C19 | 52.1° | 95.1° |
| H18 | N3 | C18 | C26 | 69.3° | 24.9° |
| H18 | N3 | C18 | H19 | 170.6° | 144.9° |
| C19 | C18 | C26 | H19 | 122.7° | 120.0° |
| C18 | C19 | C20 | H20 | 120.3° | 120.0° |
| C18 | C19 | C20 | H21 | 120.4° | 120.0° |
| C18 | C19 | H20 | H21 | 118.9° | 120.0° |
| C18 | C19 | C20 | C21 | 41.7° | 90.0° |
| C18 | C19 | C20 | C22 | 140.7° | 90.3° |
| C19 | C18 | C26 | O5 | 58.5° | 60.0° |
| C19 | C18 | C26 | C27 | 163.5° | 180.0° |
| C19 | C18 | C26 | H27 | 53.2° | 60.0° |
| C19 | C18 | N3 | C14 | 127.9° | 85.0° |
| C26 | C18 | C19 | C20 | 162.7° | 175.0° |
| C26 | C18 | C19 | H20 | 42.4° | 65.0° |
| C26 | C18 | C19 | H21 | 76.9° | 55.0° |
| C18 | C26 | O5 | C27 | 136.9° | 120.1° |
| C18 | C26 | O5 | H27 | 110.8° | 120.0° |
| C18 | C26 | C27 | H27 | 110.4° | 120.0° |
| C18 | C26 | O5 | H28 | 180.0° | 60.0° |
| C18 | C26 | C27 | C28 | 65.5° | 175.0° |
| C18 | C26 | C27 | H29 | 174.1° | 65.1° |
| C18 | C26 | C27 | H30 | 54.8° | 55.0° |
| C26 | C18 | N3 | C14 | 110.7° | 155.0° |
| H19 | C18 | C19 | C20 | 74.7° | 55.0° |
| H19 | C18 | C19 | H20 | 164.9° | 175.0° |
| H19 | C18 | C19 | H21 | 45.7° | 65.0° |
| H19 | C18 | C26 | O5 | 178.8° | 180.0° |
| H19 | C18 | C26 | C27 | 40.8° | 59.9° |
| H19 | C18 | C26 | H27 | 69.5° | 60.0° |
| H19 | C18 | N3 | C14 | 9.5° | 35.0° |
| C20 | C19 | H20 | H21 | 118.9° | 120.0° |
| C19 | C20 | C21 | C22 | 177.7° | 179.7° |
| C19 | C20 | C21 | C23 | 178.1° | 180.0° |
| C19 | C20 | C21 | H22 | 1.9° | 0.0° |
| C19 | C20 | C22 | C24 | 178.5° | 180.0° |
| C19 | C20 | C22 | H23 | 1.5° | 0.0° |
| H20 | C19 | C20 | C21 | 162.1° | 30.0° |
| H20 | C19 | C20 | C22 | 20.3° | 149.7° |
| H21 | C19 | C20 | C21 | 78.6° | 150.0° |
| H21 | C19 | C20 | C22 | 99.0° | 29.7° |
| C20 | C21 | C23 | H22 | 180.0° | 180.0° |
| C21 | C20 | C22 | C24 | 0.7° | 0.3° |
| C21 | C20 | C22 | H23 | 179.3° | 179.7° |
| C20 | C21 | C23 | C25 | 0.3° | 0.0° |
| C20 | C21 | C23 | H24 | 179.7° | 179.9° |
| C22 | C20 | C21 | C23 | 0.5° | 0.3° |
| C22 | C20 | C21 | H22 | 179.5° | 179.7° |
| C20 | C22 | C24 | H23 | 180.0° | 180.0° |
| C20 | C22 | C24 | C25 | 0.8° | 0.0° |
| C20 | C22 | C24 | H25 | 179.2° | 179.9° |
| C21 | C23 | C25 | H24 | 180.0° | 179.9° |
| C21 | C23 | C25 | C24 | 0.3° | 0.2° |
| C21 | C23 | C25 | H26 | 179.7° | 180.0° |
| H22 | C21 | C23 | C25 | 179.7° | 180.0° |
| H22 | C21 | C23 | H24 | 0.3° | 0.1° |
| C22 | C24 | C25 | C23 | 0.6° | 0.2° |
| C22 | C24 | C25 | H25 | 180.0° | 179.9° |
| C22 | C24 | C25 | H26 | 179.4° | 180.0° |
| H23 | C22 | C24 | C25 | 179.2° | 179.9° |
| H23 | C22 | C24 | H25 | 0.8° | 0.0° |
| C23 | C25 | C24 | H26 | 180.0° | 179.8° |
| C23 | C25 | C24 | H25 | 179.4° | 179.7° |
| H24 | C23 | C25 | C24 | 179.6° | 179.8° |
| H24 | C23 | C25 | H26 | 0.3° | 0.1° |
| H25 | C24 | C25 | H26 | 0.6° | 0.1° |
| O5 | C26 | C27 | H27 | 113.2° | 120.0° |
| O5 | C26 | C27 | C28 | 158.0° | 64.9° |
| O5 | C26 | C27 | H29 | 37.7° | 55.0° |
| O5 | C26 | C27 | H30 | 81.6° | 175.0° |
| C27 | C26 | O5 | H28 | 43.1° | 60.1° |
| C26 | C27 | C28 | H29 | 120.4° | 119.9° |
| C26 | C27 | C28 | H30 | 120.4° | 120.0° |
| C26 | C27 | H29 | H30 | 118.9° | 120.0° |
| C26 | C27 | C28 | O6 | 98.3° | 0.1° |
| C26 | C27 | C28 | N4 | 81.9° | 180.0° |
| H27 | C26 | O5 | H28 | 69.2° | 180.0° |
| H27 | C26 | C27 | C28 | 44.9° | 55.0° |
| H27 | C26 | C27 | H29 | 75.5° | 174.9° |
| H27 | C26 | C27 | H30 | 165.2° | 65.0° |
| C28 | C27 | H29 | H30 | 118.9° | 120.0° |
| C27 | C28 | O6 | N4 | 179.8° | 180.0° |
| C27 | C28 | N4 | C29 | 179.0° | 174.9° |
| C27 | C28 | N4 | H31 | 1.0° | 5.1° |
| H29 | C27 | C28 | O6 | 141.4° | 120.0° |
| H29 | C27 | C28 | N4 | 38.4° | 60.1° |
| H30 | C27 | C28 | O6 | 22.1° | 120.0° |
| H30 | C27 | C28 | N4 | 157.7° | 60.0° |
| O6 | C28 | N4 | C29 | 0.8° | 5.0° |
| O6 | C28 | N4 | H31 | 179.2° | 175.0° |
| C29 | N4 | H31 | C28 | 180.0° | 180.0° |
| N4 | C29 | C30 | C31 | 116.7° | 120.0° |
| N4 | C29 | C30 | H32 | 122.0° | 120.1° |
| N4 | C29 | C31 | H32 | 122.4° | 120.0° |
| N4 | C29 | C30 | O7 | 42.1° | 13.9° |
| N4 | C29 | C31 | C32 | 176.7° | 174.4° |
| N4 | C29 | C31 | H33 | 63.0° | 54.4° |
| N4 | C29 | C31 | H34 | 56.4° | 65.7° |
| N4 | C29 | C30 | N5 | 140.5° | 166.1° |
| H31 | N4 | C29 | C30 | 120.8° | 28.7° |
| H31 | N4 | C29 | C31 | 3.8° | 91.3° |
| H31 | N4 | C29 | H32 | 117.7° | 148.7° |
| C30 | C29 | C31 | H32 | 121.6° | 120.0° |
| C29 | C30 | O7 | N5 | 177.3° | 180.0° |
| C30 | C29 | C31 | C32 | 60.7° | 65.7° |
| C30 | C29 | C31 | H33 | 179.0° | 174.4° |
| C30 | C29 | C31 | H34 | 59.6° | 54.3° |
| C29 | C30 | N5 | C35 | 176.7° | 175.0° |
| C29 | C30 | N5 | H42 | 3.3° | 5.0° |
| C30 | C29 | N4 | C28 | 59.2° | 151.3° |
| C31 | C29 | C30 | O7 | 74.6° | 106.0° |
| C29 | C31 | C32 | H33 | 120.3° | 119.9° |
| C29 | C31 | C32 | H34 | 120.3° | 120.0° |
| C29 | C31 | H33 | H34 | 119.1° | 120.0° |
| C29 | C31 | C32 | C33 | 74.1° | 66.8° |
| C29 | C31 | C32 | C34 | 167.2° | 173.2° |
| C29 | C31 | C32 | H35 | 47.4° | 53.2° |
| C31 | C29 | N4 | C28 | 176.2° | 88.7° |
| C31 | C29 | C30 | N5 | 102.8° | 73.9° |
| H32 | C29 | C30 | O7 | 164.1° | 134.0° |
| H32 | C29 | C31 | C32 | 60.9° | 54.3° |
| H32 | C29 | C31 | H33 | 59.4° | 65.6° |
| H32 | C29 | C31 | H34 | 178.8° | 174.3° |
| H32 | C29 | N4 | C28 | 62.3° | 31.3° |
| H32 | C29 | C30 | N5 | 18.5° | 46.1° |
| O7 | C30 | N5 | C35 | 0.7° | 5.1° |
| O7 | C30 | N5 | H42 | 179.3° | 175.0° |
| C32 | C31 | H33 | H34 | 119.1° | 120.1° |
| C31 | C32 | C33 | C34 | 117.0° | 120.0° |
| C31 | C32 | C33 | H35 | 121.3° | 120.0° |
| C31 | C32 | C34 | H35 | 119.7° | 120.0° |
| C31 | C32 | C33 | H36 | 180.0° | 64.3° |
| C31 | C32 | C33 | H37 | 60.0° | 175.8° |
| C31 | C32 | C33 | H38 | 60.0° | 55.8° |
| C31 | C32 | C34 | H39 | 180.0° | 60.0° |
| C31 | C32 | C34 | H40 | 60.0° | 180.0° |
| C31 | C32 | C34 | H41 | 60.0° | 60.0° |
| H33 | C31 | C32 | C33 | 46.2° | 53.1° |
| H33 | C31 | C32 | C34 | 72.5° | 66.9° |
| H33 | C31 | C32 | H35 | 167.7° | 173.1° |
| H34 | C31 | C32 | C33 | 165.5° | 173.2° |
| H34 | C31 | C32 | C34 | 46.9° | 53.2° |
| H34 | C31 | C32 | H35 | 72.9° | 66.8° |
| C33 | C32 | C34 | H35 | 121.8° | 120.0° |
| C32 | C33 | H36 | H37 | 120.0° | 120.0° |
| C32 | C33 | H36 | H38 | 120.0° | 120.0° |
| C32 | C33 | H37 | H38 | 120.0° | 120.0° |
| C33 | C32 | C34 | H39 | 61.5° | 180.0° |
| C33 | C32 | C34 | H40 | 58.5° | 60.0° |
| C33 | C32 | C34 | H41 | 178.5° | 60.0° |
| C34 | C32 | C33 | H36 | 63.0° | 55.7° |
| C34 | C32 | C33 | H37 | 177.0° | 64.3° |
| C34 | C32 | C33 | H38 | 57.1° | 175.7° |
| C32 | C34 | H39 | H40 | 120.0° | 120.0° |
| C32 | C34 | H39 | H41 | 120.0° | 119.9° |
| C32 | C34 | H40 | H41 | 120.0° | 119.9° |
| H35 | C32 | C33 | H36 | 58.7° | 175.7° |
| H35 | C32 | C33 | H37 | 61.3° | 55.7° |
| H35 | C32 | C33 | H38 | 178.7° | 64.3° |
| H35 | C32 | C34 | H39 | 60.3° | 60.0° |
| H35 | C32 | C34 | H40 | 179.7° | 60.0° |
| H35 | C32 | C34 | H41 | 59.7° | 180.0° |
| H36 | C33 | H37 | H38 | 120.0° | 120.0° |
| H39 | C34 | H40 | H41 | 120.0° | 120.1° |
| C35 | N5 | H42 | C30 | 180.0° | 179.9° |
| N5 | C35 | C36 | C37 | 116.5° | 120.0° |
| N5 | C35 | C36 | H43 | 123.5° | 120.0° |
| N5 | C35 | C37 | H43 | 123.1° | 120.0° |
| N5 | C35 | C36 | O8 | 29.6° | 0.1° |
| N5 | C35 | C37 | H44 | 180.0° | 60.0° |
| N5 | C35 | C37 | H45 | 60.0° | 180.0° |
| N5 | C35 | C37 | H46 | 60.0° | 60.0° |
| N5 | C35 | C36 | N6 | 151.9° | 179.9° |
| H42 | N5 | C35 | C36 | 72.3° | 25.0° |
| H42 | N5 | C35 | C37 | 42.7° | 95.0° |
| H42 | N5 | C35 | H43 | 165.0° | 145.0° |
| C36 | C35 | C37 | H43 | 119.9° | 120.0° |
| C35 | C36 | O8 | N6 | 178.5° | 179.9° |
| C36 | C35 | C37 | H44 | 62.9° | 60.0° |
| C36 | C35 | C37 | H45 | 177.0° | 60.0° |
| C36 | C35 | C37 | H46 | 57.1° | 180.0° |
| C35 | C36 | N6 | C38 | 177.1° | 180.0° |
| C35 | C36 | N6 | C47 | 1.8° | 0.1° |
| C36 | C35 | N5 | C30 | 107.7° | 155.1° |
| C37 | C35 | C36 | O8 | 86.9° | 120.0° |
| C35 | C37 | H44 | H45 | 120.0° | 119.9° |
| C35 | C37 | H44 | H46 | 120.0° | 120.0° |
| C35 | C37 | H45 | H46 | 120.0° | 120.0° |
| C37 | C35 | N5 | C30 | 137.3° | 85.0° |
| C37 | C35 | C36 | N6 | 91.6° | 60.1° |
| H43 | C35 | C36 | O8 | 153.1° | 119.9° |
| H43 | C35 | C37 | H44 | 56.9° | NaN° |
| H43 | C35 | C37 | H45 | 63.1° | 60.0° |
| H43 | C35 | C37 | H46 | 177.0° | 60.0° |
| H43 | C35 | N5 | C30 | 15.0° | 35.1° |
| H43 | C35 | C36 | N6 | 28.4° | 59.9° |
| O8 | C36 | N6 | C38 | 1.4° | 0.1° |
| O8 | C36 | N6 | C47 | 179.7° | 180.0° |
| H44 | C37 | H45 | H46 | 120.0° | 120.0° |
| C38 | N6 | C47 | C36 | 178.9° | 179.9° |
| N6 | C38 | C39 | C40 | 122.1° | 120.1° |
| N6 | C38 | C39 | H47 | 121.3° | 119.9° |
| N6 | C38 | C40 | H47 | 119.1° | 120.0° |
| N6 | C38 | C39 | O9 | 108.2° | 23.8° |
| N6 | C38 | C40 | C41 | 57.3° | 65.5° |
| N6 | C38 | C40 | H48 | 177.4° | 174.4° |
| N6 | C38 | C40 | H49 | 62.8° | 54.5° |
| C38 | N6 | C47 | H55 | 180.0° | 90.0° |
| C38 | N6 | C47 | H56 | 60.0° | 30.1° |
| C38 | N6 | C47 | H57 | 60.0° | 150.0° |
| N6 | C38 | C39 | N7 | 71.5° | 156.1° |
| C47 | N6 | C38 | C39 | 52.9° | 60.1° |
| C47 | N6 | C38 | C40 | 67.5° | 60.0° |
| C47 | N6 | C38 | H47 | 174.0° | 180.0° |
| N6 | C47 | H55 | H56 | 120.0° | 120.1° |
| N6 | C47 | H55 | H57 | 120.0° | 120.0° |
| N6 | C47 | H56 | H57 | 120.0° | 120.0° |
| C39 | C38 | C40 | H47 | 116.8° | 120.0° |
| C38 | C39 | O9 | N7 | 179.7° | 180.0° |
| C39 | C38 | C40 | C41 | 178.6° | 174.5° |
| C39 | C38 | C40 | H48 | 58.5° | 54.4° |
| C39 | C38 | C40 | H49 | 61.3° | 65.5° |
| C38 | C39 | N7 | C51 | 0.5° | 4.9° |
| C38 | C39 | N7 | C53 | 179.0° | 175.1° |
| C39 | C38 | N6 | C36 | 128.2° | 120.0° |
| C40 | C38 | C39 | O9 | 13.9° | 96.2° |
| C38 | C40 | C41 | H48 | 120.1° | 120.0° |
| C38 | C40 | C41 | H49 | 120.1° | 120.0° |
| C38 | C40 | H48 | H49 | 119.7° | 119.9° |
| C38 | C40 | C41 | C42 | 75.3° | 90.0° |
| C38 | C40 | C41 | C43 | 105.4° | 90.2° |
| C40 | C38 | N6 | C36 | 111.4° | 119.9° |
| C40 | C38 | C39 | N7 | 166.4° | 83.8° |
| H47 | C38 | C39 | O9 | 130.5° | 143.7° |
| H47 | C38 | C40 | C41 | 61.8° | 54.5° |
| H47 | C38 | C40 | H48 | 58.3° | 65.6° |
| H47 | C38 | C40 | H49 | 178.1° | 174.5° |
| H47 | C38 | N6 | C36 | 7.1° | 0.1° |
| H47 | C38 | C39 | N7 | 49.8° | 36.2° |
| O9 | C39 | N7 | C51 | 179.8° | 175.1° |
| O9 | C39 | N7 | C53 | 1.3° | 4.9° |
| C41 | C40 | H48 | H49 | 119.7° | 120.0° |
| C40 | C41 | C42 | C43 | 179.3° | 179.8° |
| C40 | C41 | C42 | C44 | 179.7° | 180.0° |
| C40 | C41 | C42 | H50 | 0.3° | 0.0° |
| C40 | C41 | C43 | C45 | 179.7° | 180.0° |
| C40 | C41 | C43 | H51 | 0.3° | 0.1° |
| H48 | C40 | C41 | C42 | 44.8° | 30.0° |
| H48 | C40 | C41 | C43 | 134.5° | 149.7° |
| H49 | C40 | C41 | C42 | 164.6° | 150.0° |
| H49 | C40 | C41 | C43 | 14.7° | 29.8° |
| C41 | C42 | C44 | H50 | 180.0° | 180.0° |
| C42 | C41 | C43 | C45 | 0.4° | 0.2° |
| C42 | C41 | C43 | H51 | 179.6° | 179.7° |
| C41 | C42 | C44 | C46 | 0.8° | 0.0° |
| C41 | C42 | C44 | H52 | 179.2° | 179.9° |
| C43 | C41 | C42 | C44 | 1.0° | 0.3° |
| C43 | C41 | C42 | H50 | 179.0° | 179.7° |
| C41 | C43 | C45 | H51 | 180.0° | 179.9° |
| C41 | C43 | C45 | C46 | 0.3° | 0.0° |
| C41 | C43 | C45 | H53 | 179.7° | 180.0° |
| C42 | C44 | C46 | H52 | 180.0° | 180.0° |
| C42 | C44 | C46 | C45 | 0.1° | 0.2° |
| C42 | C44 | C46 | H54 | 180.0° | 180.0° |
| H50 | C42 | C44 | C46 | 179.2° | 180.0° |
| H50 | C42 | C44 | H52 | 0.8° | 0.1° |
| C43 | C45 | C46 | C44 | 0.5° | 0.2° |
| C43 | C45 | C46 | H53 | 180.0° | 180.0° |
| C43 | C45 | C46 | H54 | 179.5° | 180.0° |
| H51 | C43 | C45 | C46 | 179.7° | 179.9° |
| H51 | C43 | C45 | H53 | 0.3° | 0.0° |
| C44 | C46 | C45 | H54 | 180.0° | 179.8° |
| C44 | C46 | C45 | H53 | 179.5° | 179.8° |
| H52 | C44 | C46 | C45 | 179.9° | 179.8° |
| H52 | C44 | C46 | H54 | 0.0° | 0.0° |
| H53 | C45 | C46 | H54 | 0.5° | 0.0° |
| H55 | C47 | H56 | H57 | 119.9° | 119.9° |
| H55 | C47 | N6 | C36 | 1.2° | 89.9° |
| H56 | C47 | N6 | C36 | 118.9° | 150.0° |
| H57 | C47 | N6 | C36 | 121.1° | 30.1° |
| C48 | O11 | C52 | O10 | 8.4° | 0.0° |
| C48 | O11 | C52 | C53 | 179.7° | 180.0° |
| O11 | C48 | H58 | H59 | 120.0° | 120.0° |
| O11 | C48 | H58 | H60 | 120.0° | 120.0° |
| O11 | C48 | H59 | H60 | 120.0° | 120.0° |
| O10 | C52 | C53 | C50 | 79.2° | 118.6° |
| O10 | C52 | O11 | C53 | 171.2° | 179.9° |
| O10 | C52 | C53 | N7 | 41.5° | 0.8° |
| O10 | C52 | C53 | H67 | 162.2° | 120.4° |
| C50 | C49 | C51 | H61 | 119.3° | 118.0° |
| C50 | C49 | C51 | H62 | 119.3° | 118.0° |
| C49 | C50 | C53 | H63 | 119.2° | 118.4° |
| C49 | C50 | C53 | H64 | 119.2° | 118.3° |
| C50 | C49 | C51 | N7 | 26.7° | 37.0° |
| C49 | C50 | C53 | C52 | 149.8° | 141.6° |
| C49 | C50 | C53 | N7 | 23.9° | 22.2° |
| C50 | C49 | H61 | H62 | 121.9° | 123.8° |
| C49 | C50 | H63 | H64 | 122.3° | 123.3° |
| C50 | C49 | C51 | H65 | 92.4° | 81.9° |
| C50 | C49 | C51 | H66 | 145.7° | 155.8° |
| C49 | C50 | C53 | H67 | 91.8° | 97.5° |
| C51 | C49 | C50 | C53 | 31.6° | 35.5° |
| C49 | C51 | N7 | H65 | 119.1° | 118.9° |
| C49 | C51 | N7 | H66 | 119.1° | 118.8° |
| C49 | C51 | N7 | C53 | 12.2° | 24.1° |
| C51 | C49 | H61 | H62 | 122.0° | 124.0° |
| C51 | C49 | C50 | H63 | 150.8° | 153.9° |
| C51 | C49 | C50 | H64 | 87.6° | 82.8° |
| C49 | C51 | H65 | H66 | 122.7° | 122.3° |
| C49 | C51 | N7 | C39 | 166.5° | 155.9° |
| C50 | C53 | N7 | C51 | 7.4° | 1.1° |
| C50 | C53 | C52 | O11 | 109.8° | 61.5° |
| C50 | C53 | C52 | N7 | 120.7° | 117.8° |
| C50 | C53 | C52 | H67 | 118.6° | 121.0° |
| C50 | C53 | N7 | H67 | 115.6° | 119.5° |
| C53 | C50 | C49 | H61 | 150.9° | 153.6° |
| C53 | C50 | C49 | H62 | 87.8° | 82.6° |
| C53 | C50 | H63 | H64 | 122.3° | 123.2° |
| C50 | C53 | N7 | C39 | 173.9° | 178.9° |
| C51 | N7 | C53 | C52 | 131.4° | 118.3° |
| C51 | N7 | C53 | C39 | 178.7° | 180.0° |
| N7 | C51 | C49 | H61 | 146.0° | 155.1° |
| N7 | C51 | C49 | H62 | 92.7° | 81.0° |
| N7 | C51 | H65 | H66 | 122.7° | 122.3° |
| C51 | N7 | C53 | H67 | 108.2° | 120.6° |
| O11 | C52 | C53 | N7 | 129.5° | 179.3° |
| C52 | O11 | C48 | H58 | 180.0° | 180.0° |
| C52 | O11 | C48 | H59 | 60.0° | 60.0° |
| C52 | O11 | C48 | H60 | 60.0° | 60.0° |
| O11 | C52 | C53 | H67 | 8.8° | 59.5° |
| C52 | C53 | N7 | H67 | 120.4° | 121.1° |
| C52 | C53 | C50 | H63 | 91.0° | 100.0° |
| C52 | C53 | C50 | H64 | 30.6° | 23.2° |
| C52 | C53 | N7 | C39 | 49.9° | 61.7° |
| N7 | C53 | C50 | H63 | 143.1° | 140.6° |
| N7 | C53 | C50 | H64 | 95.3° | 96.2° |
| C53 | N7 | C51 | H65 | 106.9° | 94.8° |
| C53 | N7 | C51 | H66 | 131.2° | 142.9° |
| H58 | C48 | H59 | H60 | 120.0° | 120.0° |
| H61 | C49 | C50 | H63 | 89.9° | 88.0° |
| H61 | C49 | C50 | H64 | 31.7° | 35.3° |
| H61 | C49 | C51 | H65 | 26.9° | 36.2° |
| H61 | C49 | C51 | H66 | 95.0° | 86.1° |
| H62 | C49 | C50 | H63 | 31.4° | 35.8° |
| H62 | C49 | C50 | H64 | 153.0° | 159.1° |
| H62 | C49 | C51 | H65 | 148.3° | 160.1° |
| H62 | C49 | C51 | H66 | 26.4° | 37.8° |
| H63 | C50 | C53 | H67 | 27.4° | 21.0° |
| H64 | C50 | C53 | H67 | 149.0° | 144.2° |
| H65 | C51 | N7 | C39 | 74.5° | 85.2° |
| H66 | C51 | N7 | C39 | 47.4° | 37.1° |
| H67 | C53 | N7 | C39 | 70.5° | 59.4° |
