PRD_000674
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.36Å | |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.45Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.24Å | |
| C12 | O5 | sing | 1.34Å | 1.25Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| N2 | C13 | sing | 1.46Å | 1.46Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | O6 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.25Å | |
| C17 | O8 | sing | 1.34Å | 1.25Å | |
| O8 | H19 | sing | 0.97Å | 0.95Å | |
| N3 | C18 | sing | 1.46Å | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | O9 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | N4 | sing | 1.35Å | 1.39Å | |
| C23 | O10 | doub | 1.21Å | 1.25Å | |
| C23 | C26 | sing | 1.51Å | 1.52Å | |
| N4 | N5 | sing | 1.40Å | 1.44Å | |
| N4 | C24 | sing | 1.46Å | 1.46Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.48Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | O11 | sing | 1.34Å | 1.34Å | |
| C25 | O12 | doub | 1.21Å | 1.22Å | |
| O11 | H32 | sing | 0.97Å | 0.95Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | O13 | sing | 1.43Å | 1.45Å | |
| C27 | C28 | sing | 1.51Å | 1.58Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| O13 | H36 | sing | 0.97Å | 0.95Å | |
| C28 | N6 | sing | 1.35Å | 1.45Å | |
| C28 | O14 | doub | 1.21Å | 1.25Å | |
| N6 | C29 | sing | 1.47Å | 1.50Å | |
| N6 | C30 | sing | 1.47Å | 1.50Å | |
| C29 | C37 | sing | 1.51Å | 1.53Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.50Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | doub | 1.38Å | 1.43Å | Aromatic |
| C31 | C36 | sing | 1.38Å | 1.47Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.43Å | Aromatic |
| C32 | H41 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.38Å | 1.45Å | Aromatic |
| C33 | H42 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | sing | 1.38Å | 1.43Å | Aromatic |
| C34 | H43 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | doub | 1.38Å | 1.44Å | Aromatic |
| C35 | H44 | sing | 1.08Å | 1.08Å | |
| C36 | H45 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | doub | 1.38Å | 1.44Å | Aromatic |
| C37 | C42 | sing | 1.38Å | 1.47Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.44Å | Aromatic |
| C38 | H46 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.44Å | Aromatic |
| C39 | H47 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | sing | 1.38Å | 1.44Å | Aromatic |
| C40 | H48 | sing | 1.08Å | 1.08Å | |
| C41 | C42 | doub | 1.38Å | 1.45Å | Aromatic |
| C41 | H49 | sing | 1.08Å | 1.08Å | |
| C42 | H50 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C19 | N5 | sing | 1.35Å | 1.33Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 126.3° | 120.0° |
| O1 | C1 | N1 | 132.3° | 120.0° |
| C1 | O2 | C2 | 116.6° | 117.0° |
| O2 | C1 | N1 | 100.1° | 120.0° |
| O2 | C2 | C3 | 113.5° | 109.5° |
| O2 | C2 | H1 | 108.5° | 109.5° |
| O2 | C2 | H2 | 108.4° | 109.5° |
| C3 | C2 | H1 | 108.4° | 109.4° |
| C3 | C2 | H2 | 108.4° | 109.4° |
| C2 | C3 | C4 | 123.2° | 120.1° |
| C2 | C3 | C8 | 117.5° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 119.3° | 119.9° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H3 | 119.9° | 119.9° |
| C3 | C8 | C7 | 120.4° | 120.0° |
| C3 | C8 | H7 | 119.8° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H4 | 119.9° | 119.9° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H6 | 120.1° | 120.0° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 119.8° | 120.0° |
| C9 | N1 | H8 | 118.9° | 120.0° |
| N1 | C9 | C10 | 112.9° | 109.5° |
| N1 | C9 | C11 | 110.3° | 109.4° |
| N1 | C9 | H9 | 108.5° | 109.5° |
| C9 | N1 | C1 | 122.1° | 120.0° |
| H8 | N1 | C1 | 119.0° | 120.0° |
| C10 | C9 | C11 | 109.6° | 109.5° |
| C10 | C9 | H9 | 107.7° | 109.5° |
| C9 | C10 | O3 | 121.3° | 120.0° |
| C9 | C10 | N2 | 115.7° | 120.0° |
| C11 | C9 | H9 | 107.6° | 109.4° |
| C9 | C11 | C12 | 112.3° | 109.5° |
| C9 | C11 | H10 | 108.8° | 109.5° |
| C9 | C11 | H11 | 108.8° | 109.5° |
| O3 | C10 | N2 | 123.1° | 120.0° |
| C12 | C11 | H10 | 108.8° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | O4 | 117.5° | 120.0° |
| C11 | C12 | O5 | 119.3° | 120.0° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| O4 | C12 | O5 | 123.1° | 120.0° |
| C12 | O5 | H12 | 109.5° | 117.0° |
| C13 | N2 | H13 | 119.0° | 120.0° |
| N2 | C13 | C14 | 105.9° | 109.4° |
| N2 | C13 | C15 | 110.8° | 109.5° |
| N2 | C13 | H14 | 110.6° | 109.4° |
| C13 | N2 | C10 | 122.1° | 120.0° |
| H13 | N2 | C10 | 118.9° | 120.0° |
| C14 | C13 | C15 | 110.2° | 109.5° |
| C14 | C13 | H14 | 109.7° | 109.5° |
| C13 | C14 | O6 | 120.3° | 120.0° |
| C13 | C14 | N3 | 117.2° | 120.0° |
| C15 | C13 | H14 | 109.6° | 109.5° |
| C13 | C15 | C16 | 113.9° | 109.5° |
| C13 | C15 | H15 | 108.3° | 109.5° |
| C13 | C15 | H16 | 108.4° | 109.5° |
| O6 | C14 | N3 | 122.5° | 120.0° |
| C16 | C15 | H15 | 108.4° | 109.4° |
| C16 | C15 | H16 | 108.4° | 109.5° |
| C15 | C16 | C17 | 113.1° | 109.5° |
| C15 | C16 | H17 | 108.6° | 109.5° |
| C15 | C16 | H18 | 108.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| C17 | C16 | H17 | 108.6° | 109.4° |
| C17 | C16 | H18 | 108.6° | 109.5° |
| C16 | C17 | O7 | 119.3° | 120.0° |
| C16 | C17 | O8 | 118.0° | 120.0° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| O7 | C17 | O8 | 122.7° | 119.9° |
| C17 | O8 | H19 | 109.5° | 117.1° |
| C18 | N3 | H20 | 119.8° | 120.0° |
| N3 | C18 | C19 | 112.6° | 109.5° |
| N3 | C18 | C20 | 111.4° | 109.5° |
| N3 | C18 | H21 | 108.6° | 109.5° |
| C18 | N3 | C14 | 120.5° | 120.0° |
| H20 | N3 | C14 | 119.8° | 120.0° |
| C19 | C18 | C20 | 109.0° | 109.4° |
| C19 | C18 | H21 | 107.7° | 109.4° |
| C18 | C19 | O9 | 121.2° | 120.0° |
| C18 | C19 | N5 | 122.9° | 120.0° |
| C20 | C18 | H21 | 107.4° | 109.5° |
| C18 | C20 | C21 | 110.2° | 109.5° |
| C18 | C20 | C22 | 110.1° | 109.5° |
| C18 | C20 | H22 | 108.4° | 109.5° |
| O9 | C19 | N5 | 115.3° | 120.0° |
| C21 | C20 | C22 | 110.3° | 109.4° |
| C21 | C20 | H22 | 108.8° | 109.5° |
| C20 | C21 | H23 | 109.5° | 109.4° |
| C20 | C21 | H24 | 109.5° | 109.5° |
| C20 | C21 | H25 | 109.5° | 109.4° |
| C22 | C20 | H22 | 108.9° | 109.4° |
| C20 | C22 | H26 | 109.5° | 109.4° |
| C20 | C22 | H27 | 109.5° | 109.5° |
| C20 | C22 | H28 | 109.5° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.5° |
| H23 | C21 | H25 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H26 | C22 | H27 | 109.4° | 109.4° |
| H26 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| N4 | C23 | O10 | 120.4° | 120.0° |
| N4 | C23 | C26 | 119.6° | 120.0° |
| C23 | N4 | N5 | 117.6° | 120.0° |
| C23 | N4 | C24 | 127.6° | 120.0° |
| O10 | C23 | C26 | 120.0° | 120.0° |
| C23 | C26 | C27 | 119.0° | 109.4° |
| C23 | C26 | H33 | 107.0° | 109.5° |
| C23 | C26 | H34 | 107.0° | 109.4° |
| N5 | N4 | C24 | 114.7° | 120.0° |
| N4 | N5 | H29 | 108.9° | 120.0° |
| N4 | N5 | C19 | 142.1° | 120.0° |
| N4 | C24 | C25 | 116.9° | 109.4° |
| N4 | C24 | H30 | 107.6° | 109.5° |
| N4 | C24 | H31 | 107.6° | 109.5° |
| H29 | N5 | C19 | 109.0° | 120.0° |
| C25 | C24 | H30 | 107.6° | 109.5° |
| C25 | C24 | H31 | 107.6° | 109.5° |
| C24 | C25 | O11 | 110.3° | 120.0° |
| C24 | C25 | O12 | 127.8° | 120.0° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| O11 | C25 | O12 | 121.8° | 120.0° |
| C25 | O11 | H32 | 109.5° | 117.0° |
| C27 | C26 | H33 | 107.0° | 109.5° |
| C27 | C26 | H34 | 107.0° | 109.4° |
| C26 | C27 | O13 | 108.7° | 109.5° |
| C26 | C27 | C28 | 109.8° | 109.4° |
| C26 | C27 | H35 | 109.0° | 109.4° |
| H33 | C26 | H34 | 109.5° | 109.5° |
| O13 | C27 | C28 | 110.8° | 109.5° |
| O13 | C27 | H35 | 110.1° | 109.5° |
| C27 | O13 | H36 | 109.5° | 114.0° |
| C28 | C27 | H35 | 108.4° | 109.5° |
| C27 | C28 | N6 | 123.7° | 120.0° |
| C27 | C28 | O14 | 114.8° | 120.0° |
| N6 | C28 | O14 | 121.5° | 120.0° |
| C28 | N6 | C29 | 116.7° | 120.0° |
| C28 | N6 | C30 | 126.2° | 120.0° |
| C29 | N6 | C30 | 117.2° | 120.0° |
| N6 | C29 | C37 | 116.1° | 109.4° |
| N6 | C29 | H37 | 107.8° | 109.5° |
| N6 | C29 | H38 | 107.8° | 109.5° |
| N6 | C30 | C31 | 116.9° | 109.5° |
| N6 | C30 | H39 | 107.6° | 109.5° |
| N6 | C30 | H40 | 107.6° | 109.4° |
| C37 | C29 | H37 | 107.8° | 109.4° |
| C37 | C29 | H38 | 107.8° | 109.5° |
| C29 | C37 | C38 | 118.7° | 120.0° |
| C29 | C37 | C42 | 122.5° | 120.0° |
| H37 | C29 | H38 | 109.5° | 109.5° |
| C31 | C30 | H39 | 107.6° | 109.5° |
| C31 | C30 | H40 | 107.6° | 109.5° |
| C30 | C31 | C32 | 118.7° | 120.0° |
| C30 | C31 | C36 | 122.1° | 120.0° |
| H39 | C30 | H40 | 109.5° | 109.5° |
| C32 | C31 | C36 | 119.1° | 120.0° |
| C31 | C32 | C33 | 120.0° | 120.0° |
| C31 | C32 | H41 | 120.0° | 120.0° |
| C31 | C36 | C35 | 120.8° | 120.0° |
| C31 | C36 | H45 | 119.6° | 120.0° |
| C33 | C32 | H41 | 120.0° | 120.0° |
| C32 | C33 | C34 | 120.4° | 120.0° |
| C32 | C33 | H42 | 119.8° | 120.0° |
| C34 | C33 | H42 | 119.8° | 120.1° |
| C33 | C34 | C35 | 120.5° | 120.0° |
| C33 | C34 | H43 | 119.7° | 119.9° |
| C35 | C34 | H43 | 119.7° | 120.1° |
| C34 | C35 | C36 | 119.1° | 120.0° |
| C34 | C35 | H44 | 120.5° | 120.0° |
| C36 | C35 | H44 | 120.5° | 120.0° |
| C35 | C36 | H45 | 119.6° | 120.0° |
| C38 | C37 | C42 | 118.8° | 120.0° |
| C37 | C38 | C39 | 120.6° | 120.0° |
| C37 | C38 | H46 | 119.7° | 120.0° |
| C37 | C42 | C41 | 120.1° | 120.0° |
| C37 | C42 | H50 | 120.0° | 120.0° |
| C39 | C38 | H46 | 119.7° | 120.0° |
| C38 | C39 | C40 | 120.5° | 120.0° |
| C38 | C39 | H47 | 119.8° | 120.0° |
| C40 | C39 | H47 | 119.8° | 119.9° |
| C39 | C40 | C41 | 119.9° | 119.9° |
| C39 | C40 | H48 | 120.1° | 120.0° |
| C41 | C40 | H48 | 120.0° | 120.0° |
| C40 | C41 | C42 | 120.1° | 120.0° |
| C40 | C41 | H49 | 119.9° | 120.0° |
| C42 | C41 | H49 | 119.9° | 119.9° |
| C41 | C42 | H50 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 168.4° | 179.7° |
| O1 | C1 | O2 | C2 | 0.8° | 0.0° |
| O1 | C1 | N1 | C9 | 5.7° | 5.1° |
| O1 | C1 | N1 | H8 | 174.3° | 175.0° |
| C1 | O2 | C2 | C3 | 179.6° | 180.0° |
| C1 | O2 | C2 | H1 | 59.8° | 60.0° |
| C1 | O2 | C2 | H2 | 59.1° | 60.1° |
| O2 | C1 | N1 | C9 | 173.0° | 174.7° |
| O2 | C1 | N1 | H8 | 7.0° | 5.3° |
| O2 | C2 | C3 | H1 | 120.6° | 120.0° |
| O2 | C2 | C3 | H2 | 120.6° | 120.0° |
| O2 | C2 | H1 | H2 | 118.2° | 120.1° |
| O2 | C2 | C3 | C4 | 0.7° | 90.0° |
| O2 | C2 | C3 | C8 | 179.0° | 90.3° |
| C2 | O2 | C1 | N1 | 167.5° | 179.7° |
| C3 | C2 | H1 | H2 | 118.2° | 120.0° |
| C2 | C3 | C4 | C8 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 0.1° | 0.1° |
| C2 | C3 | C8 | C7 | 179.7° | 179.8° |
| C2 | C3 | C8 | H7 | 0.3° | 0.0° |
| H1 | C2 | C3 | C4 | 119.9° | 30.0° |
| H1 | C2 | C3 | C8 | 60.4° | 149.7° |
| H2 | C2 | C3 | C4 | 121.3° | 150.0° |
| H2 | C2 | C3 | C8 | 58.5° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 179.8° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | H7 | 180.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.1° | 0.3° |
| C8 | C3 | C4 | H3 | 179.9° | 179.8° |
| C3 | C8 | C7 | C6 | 0.2° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.8° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| H3 | C4 | C5 | C6 | 179.8° | 180.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.8° | 179.8° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.1° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 123.4° | 120.0° |
| N1 | C9 | C10 | H9 | 119.8° | 120.0° |
| N1 | C9 | C11 | H9 | 118.3° | 120.0° |
| N1 | C9 | C10 | O3 | 39.4° | 0.0° |
| N1 | C9 | C11 | C12 | 67.7° | 66.0° |
| N1 | C9 | C11 | H10 | 52.8° | 54.0° |
| N1 | C9 | C11 | H11 | 171.9° | 174.0° |
| N1 | C9 | C10 | N2 | 139.3° | 180.0° |
| H8 | N1 | C9 | C10 | 70.6° | 97.3° |
| H8 | N1 | C9 | C11 | 52.4° | 22.7° |
| H8 | N1 | C9 | H9 | 170.1° | 142.7° |
| C10 | C9 | C11 | H9 | 116.8° | 120.0° |
| C9 | C10 | O3 | N2 | 178.7° | 180.0° |
| C10 | C9 | C11 | C12 | 167.4° | 173.9° |
| C10 | C9 | C11 | H10 | 72.2° | 66.0° |
| C10 | C9 | C11 | H11 | 47.0° | 53.9° |
| C9 | C10 | N2 | C13 | 178.6° | 180.0° |
| C9 | C10 | N2 | H13 | 1.4° | 0.0° |
| C10 | C9 | N1 | C1 | 109.4° | 82.7° |
| C11 | C9 | C10 | O3 | 84.0° | 120.0° |
| C9 | C11 | C12 | H10 | 120.4° | 120.0° |
| C9 | C11 | C12 | H11 | 120.4° | 120.0° |
| C9 | C11 | H10 | H11 | 118.7° | 120.0° |
| C9 | C11 | C12 | O4 | 42.7° | 5.8° |
| C9 | C11 | C12 | O5 | 137.5° | 174.3° |
| C11 | C9 | N1 | C1 | 127.6° | 157.3° |
| C11 | C9 | C10 | N2 | 97.3° | 60.0° |
| H9 | C9 | C10 | O3 | 159.3° | 120.1° |
| H9 | C9 | C11 | C12 | 50.6° | 53.9° |
| H9 | C9 | C11 | H10 | 171.0° | 174.0° |
| H9 | C9 | C11 | H11 | 69.8° | 66.0° |
| H9 | C9 | N1 | C1 | 9.9° | 37.4° |
| H9 | C9 | C10 | N2 | 19.5° | 60.0° |
| O3 | C10 | N2 | C13 | 2.6° | 0.0° |
| O3 | C10 | N2 | H13 | 177.4° | 180.0° |
| C12 | C11 | H10 | H11 | 118.7° | 120.0° |
| C11 | C12 | O4 | O5 | 179.7° | 180.0° |
| C11 | C12 | O5 | H12 | 179.7° | 179.9° |
| H10 | C11 | C12 | O4 | 163.2° | 125.8° |
| H10 | C11 | C12 | O5 | 17.1° | 54.2° |
| H11 | C11 | C12 | O4 | 77.7° | 114.2° |
| H11 | C11 | C12 | O5 | 102.0° | 65.8° |
| O4 | C12 | O5 | H12 | 0.0° | 0.1° |
| C13 | N2 | H13 | C10 | 180.0° | 180.0° |
| N2 | C13 | C14 | C15 | 119.9° | 120.0° |
| N2 | C13 | C14 | H14 | 119.4° | 119.9° |
| N2 | C13 | C15 | H14 | 122.4° | 120.0° |
| N2 | C13 | C14 | O6 | 24.3° | 0.1° |
| N2 | C13 | C15 | C16 | 52.2° | 65.0° |
| N2 | C13 | C15 | H15 | 68.5° | 55.0° |
| N2 | C13 | C15 | H16 | 172.8° | 175.0° |
| N2 | C13 | C14 | N3 | 155.1° | 180.0° |
| H13 | N2 | C13 | C14 | 49.4° | 25.0° |
| H13 | N2 | C13 | C15 | 70.1° | 95.0° |
| H13 | N2 | C13 | H14 | 168.2° | 145.0° |
| C14 | C13 | C15 | H14 | 120.8° | 120.0° |
| C13 | C14 | O6 | N3 | 179.4° | 179.9° |
| C14 | C13 | C15 | C16 | 169.0° | 175.0° |
| C14 | C13 | C15 | H15 | 48.4° | 65.0° |
| C14 | C13 | C15 | H16 | 70.3° | 55.0° |
| C13 | C14 | N3 | C18 | 179.4° | 174.4° |
| C13 | C14 | N3 | H20 | 0.6° | 5.5° |
| C14 | C13 | N2 | C10 | 130.6° | 155.0° |
| C15 | C13 | C14 | O6 | 95.5° | 119.9° |
| C13 | C15 | C16 | H15 | 120.6° | 120.0° |
| C13 | C15 | C16 | H16 | 120.7° | 120.0° |
| C13 | C15 | H15 | H16 | 118.0° | 120.1° |
| C13 | C15 | C16 | C17 | 172.7° | 180.0° |
| C13 | C15 | C16 | H17 | 52.2° | 60.0° |
| C13 | C15 | C16 | H18 | 66.7° | 60.0° |
| C15 | C13 | N2 | C10 | 109.9° | 85.0° |
| C15 | C13 | C14 | N3 | 85.1° | 60.0° |
| H14 | C13 | C14 | O6 | 143.7° | 120.0° |
| H14 | C13 | C15 | C16 | 70.2° | 55.0° |
| H14 | C13 | C15 | H15 | 169.2° | 175.0° |
| H14 | C13 | C15 | H16 | 50.5° | 65.0° |
| H14 | C13 | N2 | C10 | 11.8° | 35.0° |
| H14 | C13 | C14 | N3 | 35.7° | 60.1° |
| O6 | C14 | N3 | C18 | 0.0° | 5.7° |
| O6 | C14 | N3 | H20 | 180.0° | 174.4° |
| C16 | C15 | H15 | H16 | 118.0° | 119.9° |
| C15 | C16 | C17 | H17 | 120.5° | 120.0° |
| C15 | C16 | C17 | H18 | 120.5° | 120.0° |
| C15 | C16 | H17 | H18 | 118.3° | 120.0° |
| C15 | C16 | C17 | O7 | 49.9° | 0.0° |
| C15 | C16 | C17 | O8 | 130.5° | 180.0° |
| H15 | C15 | C16 | C17 | 66.6° | 60.0° |
| H15 | C15 | C16 | H17 | 172.9° | 180.0° |
| H15 | C15 | C16 | H18 | 53.9° | 60.0° |
| H16 | C15 | C16 | C17 | 52.1° | 60.0° |
| H16 | C15 | C16 | H17 | 68.5° | 60.0° |
| H16 | C15 | C16 | H18 | 172.6° | 180.0° |
| C17 | C16 | H17 | H18 | 118.4° | 120.0° |
| C16 | C17 | O7 | O8 | 179.6° | 180.0° |
| C16 | C17 | O8 | H19 | 179.6° | 180.0° |
| H17 | C16 | C17 | O7 | 170.4° | 120.0° |
| H17 | C16 | C17 | O8 | 10.0° | 60.0° |
| H18 | C16 | C17 | O7 | 70.6° | 120.0° |
| H18 | C16 | C17 | O8 | 109.0° | 60.0° |
| O7 | C17 | O8 | H19 | 0.0° | 0.0° |
| C18 | N3 | H20 | C14 | 180.0° | 179.9° |
| N3 | C18 | C19 | C20 | 124.1° | 120.1° |
| N3 | C18 | C19 | H21 | 119.6° | 120.0° |
| N3 | C18 | C20 | H21 | 118.8° | 120.0° |
| N3 | C18 | C19 | O9 | 21.3° | 12.6° |
| N3 | C18 | C20 | C21 | 68.5° | 179.1° |
| N3 | C18 | C20 | C22 | 53.5° | 59.0° |
| N3 | C18 | C20 | H22 | 172.5° | 60.9° |
| N3 | C18 | C19 | N5 | 149.8° | 167.4° |
| H20 | N3 | C18 | C19 | 85.0° | 34.4° |
| H20 | N3 | C18 | C20 | 37.8° | 85.6° |
| H20 | N3 | C18 | H21 | 155.8° | 154.4° |
| C19 | C18 | C20 | H21 | 116.5° | 119.9° |
| C18 | C19 | O9 | N5 | 171.8° | 180.0° |
| C19 | C18 | C20 | C21 | 166.7° | 60.9° |
| C19 | C18 | C20 | C22 | 71.3° | 179.1° |
| C19 | C18 | C20 | H22 | 47.7° | 59.1° |
| C18 | C19 | N5 | N4 | 175.9° | 175.2° |
| C18 | C19 | N5 | H29 | 4.1° | 4.8° |
| C19 | C18 | N3 | C14 | 95.0° | 145.6° |
| C20 | C18 | C19 | O9 | 102.8° | 107.5° |
| C18 | C20 | C21 | C22 | 121.8° | 120.0° |
| C18 | C20 | C21 | H22 | 118.8° | 120.0° |
| C18 | C20 | C22 | H22 | 118.8° | 120.0° |
| C18 | C20 | C21 | H23 | 180.0° | 59.1° |
| C18 | C20 | C21 | H24 | 60.0° | 179.1° |
| C18 | C20 | C21 | H25 | 60.0° | 60.9° |
| C18 | C20 | C22 | H26 | 180.0° | 60.0° |
| C18 | C20 | C22 | H27 | 60.0° | 179.9° |
| C18 | C20 | C22 | H28 | 60.0° | 60.0° |
| C20 | C18 | C19 | N5 | 86.1° | 72.6° |
| C20 | C18 | N3 | C14 | 142.2° | 94.3° |
| H21 | C18 | C19 | O9 | 141.0° | 132.6° |
| H21 | C18 | C20 | C21 | 50.3° | 59.0° |
| H21 | C18 | C20 | C22 | 172.2° | 61.0° |
| H21 | C18 | C20 | H22 | 68.8° | 179.1° |
| H21 | C18 | C19 | N5 | 30.2° | 47.4° |
| H21 | C18 | N3 | C14 | 24.1° | 25.7° |
| O9 | C19 | N5 | N4 | 12.4° | 4.7° |
| O9 | C19 | N5 | H29 | 167.6° | 175.2° |
| C21 | C20 | C22 | H22 | 119.4° | 120.0° |
| C20 | C21 | H23 | H24 | 120.0° | 120.0° |
| C20 | C21 | H23 | H25 | 120.0° | 119.9° |
| C20 | C21 | H24 | H25 | 120.0° | 120.0° |
| C21 | C20 | C22 | H26 | 58.1° | 179.9° |
| C21 | C20 | C22 | H27 | 61.9° | 60.0° |
| C21 | C20 | C22 | H28 | 178.1° | 60.0° |
| C22 | C20 | C21 | H23 | 58.2° | 60.9° |
| C22 | C20 | C21 | H24 | 178.2° | 59.1° |
| C22 | C20 | C21 | H25 | 61.8° | 179.1° |
| C20 | C22 | H26 | H27 | 120.0° | 120.0° |
| C20 | C22 | H26 | H28 | 120.0° | 120.0° |
| C20 | C22 | H27 | H28 | 120.0° | 120.0° |
| H22 | C20 | C21 | H23 | 61.2° | 179.1° |
| H22 | C20 | C21 | H24 | 58.8° | 60.8° |
| H22 | C20 | C21 | H25 | 178.8° | 59.2° |
| H22 | C20 | C22 | H26 | 61.3° | 60.0° |
| H22 | C20 | C22 | H27 | 178.8° | 60.0° |
| H22 | C20 | C22 | H28 | 58.8° | 180.0° |
| H23 | C21 | H24 | H25 | 120.0° | 120.1° |
| H26 | C22 | H27 | H28 | 120.0° | 120.0° |
| N4 | C23 | O10 | C26 | 178.9° | 180.0° |
| C23 | N4 | N5 | C24 | 179.4° | 179.9° |
| C23 | N4 | N5 | H29 | 107.4° | 77.6° |
| C23 | N4 | C24 | C25 | 104.6° | 90.0° |
| C23 | N4 | C24 | H30 | 134.3° | 150.0° |
| C23 | N4 | C24 | H31 | 16.4° | 30.0° |
| N4 | C23 | C26 | C27 | 131.5° | 174.0° |
| N4 | C23 | C26 | H33 | 107.1° | 66.0° |
| N4 | C23 | C26 | H34 | 10.2° | 54.0° |
| C23 | N4 | N5 | C19 | 72.6° | 102.5° |
| O10 | C23 | N4 | N5 | 179.7° | 175.0° |
| O10 | C23 | N4 | C24 | 0.4° | 5.0° |
| O10 | C23 | C26 | C27 | 49.6° | 6.0° |
| O10 | C23 | C26 | H33 | 71.8° | 114.0° |
| O10 | C23 | C26 | H34 | 170.9° | 125.9° |
| C26 | C23 | N4 | N5 | 0.8° | 5.1° |
| C26 | C23 | N4 | C24 | 178.5° | 175.0° |
| C23 | C26 | C27 | H33 | 121.3° | 120.0° |
| C23 | C26 | C27 | H34 | 121.4° | 119.9° |
| C23 | C26 | H33 | H34 | 115.7° | 120.0° |
| C23 | C26 | C27 | O13 | 77.6° | 66.5° |
| C23 | C26 | C27 | C28 | 161.0° | 173.4° |
| C23 | C26 | C27 | H35 | 42.4° | 53.5° |
| N4 | N5 | H29 | C19 | 180.0° | 179.9° |
| N5 | N4 | C24 | C25 | 76.0° | 90.0° |
| N5 | N4 | C24 | H30 | 45.1° | 30.0° |
| N5 | N4 | C24 | H31 | 162.9° | 150.0° |
| C24 | N4 | N5 | H29 | 72.0° | 102.5° |
| N4 | C24 | C25 | H30 | 121.1° | 120.0° |
| N4 | C24 | C25 | H31 | 121.0° | 120.0° |
| N4 | C24 | H30 | H31 | 116.6° | 120.1° |
| N4 | C24 | C25 | O11 | 159.8° | 180.0° |
| N4 | C24 | C25 | O12 | 20.6° | 0.0° |
| C24 | N4 | N5 | C19 | 107.9° | 77.5° |
| C25 | C24 | H30 | H31 | 116.7° | 120.0° |
| C24 | C25 | O11 | O12 | 179.6° | 180.0° |
| C24 | C25 | O11 | H32 | 179.6° | 180.0° |
| H30 | C24 | C25 | O11 | 38.7° | 60.0° |
| H30 | C24 | C25 | O12 | 141.7° | 120.1° |
| H31 | C24 | C25 | O11 | 79.2° | 60.0° |
| H31 | C24 | C25 | O12 | 100.4° | 120.0° |
| O12 | C25 | O11 | H32 | 0.0° | 0.1° |
| C27 | C26 | H33 | H34 | 115.7° | 120.0° |
| C26 | C27 | O13 | C28 | 120.8° | 120.0° |
| C26 | C27 | O13 | H35 | 119.4° | 120.0° |
| C26 | C27 | C28 | H35 | 119.0° | 119.9° |
| C26 | C27 | O13 | H36 | 180.0° | 60.0° |
| C26 | C27 | C28 | N6 | 134.4° | 103.6° |
| C26 | C27 | C28 | O14 | 45.5° | 76.3° |
| H33 | C26 | C27 | O13 | 161.0° | 173.5° |
| H33 | C26 | C27 | C28 | 39.7° | 53.4° |
| H33 | C26 | C27 | H35 | 78.9° | 66.5° |
| H34 | C26 | C27 | O13 | 43.7° | 53.4° |
| H34 | C26 | C27 | C28 | 77.6° | 66.6° |
| H34 | C26 | C27 | H35 | 163.8° | 173.4° |
| O13 | C27 | C28 | H35 | 120.9° | 120.0° |
| O13 | C27 | C28 | N6 | 105.5° | 136.3° |
| O13 | C27 | C28 | O14 | 74.6° | 43.7° |
| C28 | C27 | O13 | H36 | 59.2° | 60.0° |
| C27 | C28 | N6 | O14 | 179.9° | 180.0° |
| C27 | C28 | N6 | C29 | 179.7° | 5.8° |
| C27 | C28 | N6 | C30 | 0.5° | 174.2° |
| H35 | C27 | O13 | H36 | 60.7° | 180.0° |
| H35 | C27 | C28 | N6 | 15.4° | 16.3° |
| H35 | C27 | C28 | O14 | 164.5° | 163.7° |
| C28 | N6 | C29 | C30 | 179.8° | 180.0° |
| C28 | N6 | C29 | C37 | 129.2° | 94.5° |
| C28 | N6 | C29 | H37 | 8.2° | 145.6° |
| C28 | N6 | C29 | H38 | 109.8° | 25.5° |
| C28 | N6 | C30 | C31 | 75.7° | 90.0° |
| C28 | N6 | C30 | H39 | 45.4° | 150.0° |
| C28 | N6 | C30 | H40 | 163.3° | 30.0° |
| O14 | C28 | N6 | C29 | 0.2° | 174.2° |
| O14 | C28 | N6 | C30 | 179.6° | 5.8° |
| N6 | C29 | C37 | H37 | 121.0° | 120.0° |
| N6 | C29 | C37 | H38 | 121.0° | 120.0° |
| N6 | C29 | H37 | H38 | 117.0° | 120.1° |
| C29 | N6 | C30 | C31 | 104.2° | 89.9° |
| C29 | N6 | C30 | H39 | 134.7° | 30.0° |
| C29 | N6 | C30 | H40 | 16.9° | 150.1° |
| N6 | C29 | C37 | C38 | 131.9° | 91.2° |
| N6 | C29 | C37 | C42 | 48.2° | 89.2° |
| C30 | N6 | C29 | C37 | 51.0° | 85.5° |
| C30 | N6 | C29 | H37 | 171.9° | 34.4° |
| C30 | N6 | C29 | H38 | 70.0° | 154.5° |
| N6 | C30 | C31 | H39 | 121.1° | 120.0° |
| N6 | C30 | C31 | H40 | 121.0° | 120.0° |
| N6 | C30 | H39 | H40 | 116.6° | 120.0° |
| N6 | C30 | C31 | C32 | 157.5° | 90.0° |
| N6 | C30 | C31 | C36 | 22.4° | 90.3° |
| C37 | C29 | H37 | H38 | 117.0° | 120.0° |
| C29 | C37 | C38 | C42 | 179.9° | 179.6° |
| C29 | C37 | C38 | C39 | 179.9° | 180.0° |
| C29 | C37 | C38 | H46 | 0.1° | 0.1° |
| C29 | C37 | C42 | C41 | 180.0° | 179.8° |
| C29 | C37 | C42 | H50 | 0.0° | 0.1° |
| H37 | C29 | C37 | C38 | 107.2° | 28.8° |
| H37 | C29 | C37 | C42 | 72.7° | 150.9° |
| H38 | C29 | C37 | C38 | 10.9° | 148.8° |
| H38 | C29 | C37 | C42 | 169.2° | 30.8° |
| C31 | C30 | H39 | H40 | 116.7° | 120.0° |
| C30 | C31 | C32 | C36 | 179.9° | 179.8° |
| C30 | C31 | C32 | C33 | 179.9° | 180.0° |
| C30 | C31 | C32 | H41 | 0.1° | 0.0° |
| C30 | C31 | C36 | C35 | 179.9° | 179.8° |
| C30 | C31 | C36 | H45 | 0.1° | 0.0° |
| H39 | C30 | C31 | C32 | 36.4° | 30.0° |
| H39 | C30 | C31 | C36 | 143.5° | 149.7° |
| H40 | C30 | C31 | C32 | 81.5° | 150.1° |
| H40 | C30 | C31 | C36 | 98.6° | 29.7° |
| C31 | C32 | C33 | H41 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.0° | 0.0° |
| C31 | C32 | C33 | H42 | 179.9° | 180.0° |
| C32 | C31 | C36 | C35 | 0.0° | 0.4° |
| C32 | C31 | C36 | H45 | 180.0° | 179.8° |
| C36 | C31 | C32 | C33 | 0.0° | 0.2° |
| C36 | C31 | C32 | H41 | 180.0° | 179.7° |
| C31 | C36 | C35 | C34 | 0.1° | 0.4° |
| C31 | C36 | C35 | H45 | 180.0° | 179.8° |
| C31 | C36 | C35 | H44 | 179.9° | 179.7° |
| C32 | C33 | C34 | H42 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.0° | 0.1° |
| C32 | C33 | C34 | H43 | 180.0° | 180.0° |
| H41 | C32 | C33 | C34 | 180.0° | 180.0° |
| H41 | C32 | C33 | H42 | 0.1° | 0.0° |
| C33 | C34 | C35 | H43 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.0° | 0.1° |
| C33 | C34 | C35 | H44 | 179.9° | 180.0° |
| H42 | C33 | C34 | C35 | 180.0° | 179.9° |
| H42 | C33 | C34 | H43 | 0.0° | 0.0° |
| C34 | C35 | C36 | H44 | 180.0° | 179.9° |
| C34 | C35 | C36 | H45 | 180.0° | 179.8° |
| H43 | C34 | C35 | C36 | 180.0° | 179.8° |
| H43 | C34 | C35 | H44 | 0.0° | 0.1° |
| H44 | C35 | C36 | H45 | 0.1° | 0.1° |
| C37 | C38 | C39 | H46 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.1° | 0.0° |
| C37 | C38 | C39 | H47 | 179.9° | 179.9° |
| C38 | C37 | C42 | C41 | 0.1° | 0.5° |
| C38 | C37 | C42 | H50 | 179.9° | 179.7° |
| C42 | C37 | C38 | C39 | 0.0° | 0.3° |
| C42 | C37 | C38 | H46 | 180.0° | 179.8° |
| C37 | C42 | C41 | C40 | 0.2° | 0.4° |
| C37 | C42 | C41 | H50 | 180.0° | 179.8° |
| C37 | C42 | C41 | H49 | 179.8° | 179.7° |
| C38 | C39 | C40 | H47 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.1° | 0.1° |
| C38 | C39 | C40 | H48 | 179.9° | 179.9° |
| H46 | C38 | C39 | C40 | 179.9° | 179.9° |
| H46 | C38 | C39 | H47 | 0.1° | 0.0° |
| C39 | C40 | C41 | H48 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.1° | 0.1° |
| C39 | C40 | C41 | H49 | 179.9° | 180.0° |
| H47 | C39 | C40 | C41 | 179.9° | 180.0° |
| H47 | C39 | C40 | H48 | 0.1° | 0.0° |
| C40 | C41 | C42 | H49 | 180.0° | 179.9° |
| C40 | C41 | C42 | H50 | 179.8° | 179.8° |
| H48 | C40 | C41 | C42 | 179.9° | 179.9° |
| H48 | C40 | C41 | H49 | 0.1° | 0.0° |
| H49 | C41 | C42 | H50 | 0.2° | 0.1° |
