PRD_000776
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.32Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.34Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | O3 | doub | 1.21Å | 1.22Å | |
| C11 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | C12 | sing | 1.46Å | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.56Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.22Å | 1.23Å | |
| C14 | O5 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H22 | sing | 1.11Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| N4 | C16 | sing | 1.42Å | 1.36Å | |
| N4 | H26 | sing | 0.98Å | 1.00Å | |
| C16 | C17 | doub | 1.33Å | 1.36Å | |
| C16 | C19 | sing | 1.48Å | 1.46Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.22Å | 1.24Å | |
| N5 | C20 | sing | 1.48Å | 1.48Å | |
| N5 | H31 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | C22 | sing | 1.52Å | 1.53Å | |
| C20 | H32 | sing | 1.08Å | 1.10Å | |
| C21 | O7 | doub | 1.21Å | 1.40Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.52Å | 1.55Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | O8 | sing | 1.43Å | 1.41Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å | |
| N6 | C25 | sing | 1.47Å | 1.49Å | |
| C25 | C26 | sing | 1.50Å | 1.54Å | |
| C25 | C27 | sing | 1.53Å | 1.56Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | O9 | doub | 1.22Å | 1.40Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | H42 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H43 | sing | 1.08Å | 1.08Å | |
| C31 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | H44 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | H45 | sing | 1.08Å | 1.08Å | |
| C33 | H46 | sing | 1.08Å | 1.08Å | |
| N7 | C34 | sing | 1.48Å | 1.46Å | |
| N7 | C43 | sing | 1.47Å | 1.45Å | |
| C34 | C35 | sing | 1.50Å | 1.52Å | |
| C34 | C36 | sing | 1.53Å | 1.55Å | |
| C35 | O10 | doub | 1.21Å | 1.42Å | |
| C36 | C37 | sing | 1.51Å | 1.51Å | |
| C37 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C38 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C40 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
| C41 | C42 | doub | 1.39Å | 1.40Å | Aromatic |
| O11 | C42 | sing | 1.36Å | 1.36Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C43 | H48 | sing | 1.09Å | 1.10Å | |
| C43 | H49 | sing | 1.09Å | 1.10Å | |
| C43 | H50 | sing | 1.09Å | 1.10Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | H52 | sing | 1.09Å | 1.10Å | |
| C38 | H53 | sing | 1.08Å | 1.08Å | |
| C39 | H54 | sing | 1.08Å | 1.08Å | |
| C40 | H55 | sing | 1.08Å | 1.08Å | |
| C41 | H56 | sing | 1.08Å | 1.08Å | |
| O11 | H57 | sing | 0.97Å | 0.95Å | |
| N8 | C44 | sing | 1.48Å | 1.42Å | |
| N8 | H58 | sing | 0.98Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.52Å | |
| C44 | H59 | sing | 1.09Å | 1.10Å | |
| C45 | O12 | doub | 1.21Å | 1.40Å | |
| C46 | C47 | sing | 1.53Å | 1.53Å | |
| C46 | C48 | sing | 1.53Å | 1.53Å | |
| C46 | H60 | sing | 1.09Å | 1.10Å | |
| C47 | H61 | sing | 1.09Å | 1.10Å | |
| C47 | H62 | sing | 1.09Å | 1.10Å | |
| C47 | H63 | sing | 1.09Å | 1.10Å | |
| C48 | H64 | sing | 1.09Å | 1.10Å | |
| C48 | H65 | sing | 1.09Å | 1.10Å | |
| C48 | H66 | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.35Å | 1.26Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C13 | N4 | sing | 1.36Å | 1.36Å | |
| O5 | C45 | sing | 1.33Å | 1.37Å | |
| C19 | N5 | sing | 1.35Å | 1.34Å | |
| C21 | N6 | sing | 1.33Å | 1.43Å | |
| C24 | N6 | sing | 1.46Å | 1.46Å | |
| C26 | N7 | sing | 1.36Å | 1.44Å | |
| C35 | N8 | sing | 1.37Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 113.0° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | O1 | 119.8° | 120.0° |
| C1 | C2 | N1 | 117.1° | 120.1° |
| C3 | C1 | H1 | 108.6° | 109.4° |
| C3 | C1 | H2 | 108.6° | 109.5° |
| C1 | C3 | C4 | 107.8° | 109.5° |
| C1 | C3 | H3 | 109.9° | 109.4° |
| C1 | C3 | H4 | 109.9° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| O1 | C2 | N1 | 123.1° | 120.0° |
| C4 | C3 | H3 | 109.9° | 109.4° |
| C4 | C3 | H4 | 109.9° | 109.5° |
| C3 | C4 | C5 | 112.3° | 109.5° |
| C3 | C4 | H5 | 108.8° | 109.5° |
| C3 | C4 | H6 | 108.7° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C5 | C4 | H5 | 108.8° | 109.5° |
| C5 | C4 | H6 | 108.8° | 109.5° |
| C4 | C5 | C6 | 111.7° | 109.5° |
| C4 | C5 | H7 | 108.9° | 109.5° |
| C4 | C5 | H8 | 108.9° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| C6 | C5 | H7 | 108.9° | 109.5° |
| C6 | C5 | H8 | 108.9° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.4° |
| C5 | C6 | H10 | 109.5° | 109.4° |
| C5 | C6 | H11 | 109.4° | 109.4° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.4° | 109.5° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| C7 | N1 | H12 | 118.2° | 120.0° |
| N1 | C7 | C8 | 107.7° | 109.5° |
| N1 | C7 | C9 | 109.6° | 109.5° |
| N1 | C7 | H13 | 110.1° | 109.4° |
| C7 | N1 | C2 | 123.5° | 120.1° |
| H12 | N1 | C2 | 118.3° | 120.0° |
| C8 | C7 | C9 | 110.3° | 109.5° |
| C8 | C7 | H13 | 109.7° | 109.5° |
| C7 | C8 | O2 | 121.0° | 120.0° |
| C7 | C8 | N3 | 114.7° | 120.0° |
| C9 | C7 | H13 | 109.4° | 109.4° |
| C7 | C9 | C10 | 111.3° | 109.5° |
| C7 | C9 | H14 | 109.0° | 109.4° |
| C7 | C9 | H15 | 109.0° | 109.5° |
| O2 | C8 | N3 | 124.4° | 119.9° |
| C10 | C9 | H14 | 109.0° | 109.5° |
| C10 | C9 | H15 | 109.0° | 109.5° |
| C9 | C10 | C11 | 118.7° | 109.5° |
| C9 | C10 | H16 | 107.1° | 109.5° |
| C9 | C10 | H17 | 107.1° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| C11 | C10 | H16 | 107.1° | 109.5° |
| C11 | C10 | H17 | 107.1° | 109.5° |
| C10 | C11 | O3 | 118.5° | 120.0° |
| C10 | C11 | N2 | 121.3° | 120.0° |
| H16 | C10 | H17 | 109.5° | 109.4° |
| O3 | C11 | N2 | 120.2° | 120.0° |
| C11 | N2 | H18 | 120.0° | 120.0° |
| C11 | N2 | H19 | 120.0° | 120.0° |
| H18 | N2 | H19 | 120.0° | 120.0° |
| C12 | N3 | H20 | 122.9° | 120.0° |
| N3 | C12 | C13 | 110.8° | 110.1° |
| N3 | C12 | C14 | 108.7° | 110.4° |
| N3 | C12 | H21 | 109.5° | 109.3° |
| C12 | N3 | C8 | 114.3° | 120.0° |
| H20 | N3 | C8 | 122.9° | 120.0° |
| C13 | C12 | C14 | 110.7° | 108.9° |
| C13 | C12 | H21 | 108.7° | 108.9° |
| C12 | C13 | O4 | 122.5° | 118.9° |
| C12 | C13 | N4 | 116.9° | 118.5° |
| C14 | C12 | H21 | 108.3° | 109.1° |
| C12 | C14 | O5 | 111.1° | 113.1° |
| C12 | C14 | C15 | 113.6° | 110.0° |
| C12 | C14 | H22 | 108.9° | 106.8° |
| O4 | C13 | N4 | 120.5° | 122.6° |
| O5 | C14 | C15 | 103.2° | 112.2° |
| O5 | C14 | H22 | 110.5° | 107.5° |
| C14 | O5 | C45 | 119.5° | 125.1° |
| C15 | C14 | H22 | 109.5° | 106.9° |
| C14 | C15 | H23 | 109.5° | 109.5° |
| C14 | C15 | H24 | 109.5° | 109.5° |
| C14 | C15 | H25 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H23 | C15 | H25 | 109.4° | 109.4° |
| H24 | C15 | H25 | 109.4° | 109.4° |
| C16 | N4 | H26 | 116.4° | 119.5° |
| N4 | C16 | C17 | 122.6° | 124.1° |
| N4 | C16 | C19 | 121.8° | 115.3° |
| C16 | N4 | C13 | 127.2° | 119.3° |
| H26 | N4 | C13 | 116.4° | 121.2° |
| C17 | C16 | C19 | 115.6° | 120.6° |
| C16 | C17 | C18 | 123.2° | 120.0° |
| C16 | C17 | H27 | 118.4° | 120.0° |
| C16 | C19 | O6 | 118.0° | 117.9° |
| C16 | C19 | N5 | 119.9° | 123.4° |
| C18 | C17 | H27 | 118.4° | 120.0° |
| C17 | C18 | H28 | 109.5° | 109.5° |
| C17 | C18 | H29 | 109.5° | 109.5° |
| C17 | C18 | H30 | 109.5° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| H28 | C18 | H30 | 109.5° | 109.4° |
| H29 | C18 | H30 | 109.4° | 109.5° |
| O6 | C19 | N5 | 121.9° | 118.7° |
| C20 | N5 | H31 | 120.3° | 122.2° |
| N5 | C20 | C21 | 114.3° | 106.6° |
| N5 | C20 | C22 | 108.9° | 110.2° |
| N5 | C20 | H32 | 106.5° | 109.5° |
| C20 | N5 | C19 | 119.4° | 114.4° |
| H31 | N5 | C19 | 120.3° | 123.5° |
| C21 | C20 | C22 | 114.5° | 109.7° |
| C21 | C20 | H32 | 105.9° | 110.1° |
| C20 | C21 | O7 | 114.8° | 117.3° |
| C20 | C21 | N6 | 121.9° | 123.1° |
| C22 | C20 | H32 | 106.0° | 110.8° |
| C20 | C22 | C23 | 106.0° | 108.7° |
| C20 | C22 | H33 | 110.4° | 109.6° |
| C20 | C22 | H34 | 110.4° | 109.7° |
| O7 | C21 | N6 | 110.4° | 119.6° |
| C23 | C22 | H33 | 110.3° | 109.5° |
| C23 | C22 | H34 | 110.3° | 109.7° |
| C22 | C23 | C24 | 111.1° | 109.6° |
| C22 | C23 | H35 | 109.0° | 109.5° |
| C22 | C23 | H36 | 109.1° | 109.3° |
| H33 | C22 | H34 | 109.5° | 109.7° |
| C24 | C23 | H35 | 109.1° | 109.7° |
| C24 | C23 | H36 | 109.0° | 109.5° |
| C23 | C24 | O8 | 111.0° | 109.2° |
| C23 | C24 | H37 | 108.1° | 108.9° |
| C23 | C24 | N6 | 109.8° | 112.0° |
| H35 | C23 | H36 | 109.5° | 109.2° |
| O8 | C24 | H37 | 109.9° | 108.6° |
| C24 | O8 | H38 | 109.5° | 114.0° |
| O8 | C24 | N6 | 108.9° | 109.3° |
| H37 | C24 | N6 | 109.1° | 108.7° |
| N6 | C25 | C26 | 100.5° | 110.5° |
| N6 | C25 | C27 | 106.2° | 108.3° |
| N6 | C25 | H39 | 112.8° | 108.5° |
| C25 | N6 | C21 | 117.8° | 118.1° |
| C25 | N6 | C24 | 121.9° | 117.6° |
| C26 | C25 | C27 | 113.1° | 110.7° |
| C26 | C25 | H39 | 112.0° | 109.7° |
| C25 | C26 | O9 | 114.6° | 118.7° |
| C25 | C26 | N7 | 120.7° | 123.6° |
| C27 | C25 | H39 | 111.7° | 109.1° |
| C25 | C27 | C28 | 111.9° | 109.5° |
| C25 | C27 | H40 | 108.8° | 109.5° |
| C25 | C27 | H41 | 108.9° | 109.5° |
| O9 | C26 | N7 | 115.2° | 117.7° |
| C28 | C27 | H40 | 108.9° | 109.4° |
| C28 | C27 | H41 | 108.9° | 109.5° |
| C27 | C28 | C29 | 120.8° | 120.0° |
| C27 | C28 | C30 | 119.5° | 119.9° |
| H40 | C27 | H41 | 109.5° | 109.5° |
| C29 | C28 | C30 | 119.7° | 120.0° |
| C28 | C29 | C31 | 118.6° | 120.0° |
| C28 | C29 | H42 | 120.7° | 120.0° |
| C28 | C30 | C32 | 120.9° | 120.0° |
| C28 | C30 | H43 | 119.5° | 120.0° |
| C31 | C29 | H42 | 120.7° | 120.0° |
| C29 | C31 | C33 | 121.7° | 120.0° |
| C29 | C31 | H44 | 119.1° | 120.0° |
| C32 | C30 | H43 | 119.5° | 120.0° |
| C30 | C32 | C33 | 119.9° | 120.0° |
| C30 | C32 | H45 | 120.1° | 120.0° |
| C33 | C31 | H44 | 119.2° | 120.0° |
| C31 | C33 | C32 | 119.2° | 120.0° |
| C31 | C33 | H46 | 120.4° | 120.0° |
| C33 | C32 | H45 | 120.1° | 120.0° |
| C32 | C33 | H46 | 120.4° | 119.9° |
| C34 | N7 | C43 | 124.0° | 120.7° |
| N7 | C34 | C35 | 110.4° | 109.7° |
| N7 | C34 | C36 | 109.3° | 109.4° |
| N7 | C34 | H47 | 108.7° | 109.5° |
| C34 | N7 | C26 | 117.1° | 115.7° |
| N7 | C43 | H48 | 109.5° | 109.5° |
| N7 | C43 | H49 | 109.5° | 109.4° |
| N7 | C43 | H50 | 109.5° | 109.5° |
| C43 | N7 | C26 | 118.7° | 123.7° |
| C35 | C34 | C36 | 113.0° | 109.5° |
| C34 | C35 | O10 | 118.4° | 119.7° |
| C35 | C34 | H47 | 107.8° | 109.3° |
| C34 | C35 | N8 | 117.7° | 120.0° |
| C34 | C36 | C37 | 105.7° | 109.5° |
| C36 | C34 | H47 | 107.5° | 109.5° |
| C34 | C36 | H51 | 110.4° | 109.5° |
| C34 | C36 | H52 | 110.4° | 109.5° |
| O10 | C35 | N8 | 110.8° | 120.3° |
| C36 | C37 | C38 | 119.7° | 119.9° |
| C36 | C37 | C39 | 120.7° | 120.0° |
| C37 | C36 | H51 | 110.4° | 109.4° |
| C37 | C36 | H52 | 110.4° | 109.5° |
| C38 | C37 | C39 | 119.5° | 120.1° |
| C37 | C38 | C40 | 121.1° | 120.1° |
| C37 | C38 | H53 | 119.5° | 120.0° |
| C37 | C39 | C41 | 119.4° | 120.1° |
| C37 | C39 | H54 | 120.3° | 120.0° |
| C38 | C40 | C42 | 118.9° | 119.9° |
| C40 | C38 | H53 | 119.4° | 120.0° |
| C38 | C40 | H55 | 120.5° | 120.0° |
| C39 | C41 | C42 | 120.4° | 120.0° |
| C41 | C39 | H54 | 120.3° | 120.0° |
| C39 | C41 | H56 | 119.8° | 120.0° |
| C40 | C42 | C41 | 120.6° | 119.9° |
| C40 | C42 | O11 | 118.5° | 120.0° |
| C42 | C40 | H55 | 120.5° | 120.1° |
| C41 | C42 | O11 | 120.9° | 120.1° |
| C42 | C41 | H56 | 119.8° | 120.0° |
| C42 | O11 | H57 | 109.5° | 114.0° |
| H48 | C43 | H49 | 109.5° | 109.5° |
| H48 | C43 | H50 | 109.5° | 109.5° |
| H49 | C43 | H50 | 109.5° | 109.5° |
| H51 | C36 | H52 | 109.5° | 109.5° |
| C44 | N8 | H58 | 121.8° | 122.2° |
| N8 | C44 | C45 | 106.0° | 109.2° |
| N8 | C44 | C46 | 112.9° | 109.7° |
| N8 | C44 | H59 | 107.3° | 110.0° |
| C44 | N8 | C35 | 116.4° | 115.4° |
| H58 | N8 | C35 | 121.8° | 122.4° |
| C45 | C44 | C46 | 117.8° | 108.9° |
| C45 | C44 | H59 | 106.2° | 109.1° |
| C44 | C45 | O12 | 114.3° | 116.6° |
| C44 | C45 | O5 | 114.7° | 120.4° |
| C46 | C44 | H59 | 106.1° | 110.0° |
| C44 | C46 | C47 | 105.7° | 109.4° |
| C44 | C46 | C48 | 116.3° | 109.5° |
| C44 | C46 | H60 | 107.3° | 109.4° |
| O12 | C45 | O5 | 114.4° | 123.0° |
| C47 | C46 | C48 | 112.6° | 109.5° |
| C47 | C46 | H60 | 107.2° | 109.5° |
| C46 | C47 | H61 | 109.5° | 109.5° |
| C46 | C47 | H62 | 109.5° | 109.5° |
| C46 | C47 | H63 | 109.4° | 109.5° |
| C48 | C46 | H60 | 107.3° | 109.5° |
| C46 | C48 | H64 | 109.5° | 109.5° |
| C46 | C48 | H65 | 109.4° | 109.5° |
| C46 | C48 | H66 | 109.5° | 109.5° |
| H61 | C47 | H62 | 109.5° | 109.4° |
| H61 | C47 | H63 | 109.5° | 109.5° |
| H62 | C47 | H63 | 109.5° | 109.5° |
| H64 | C48 | H65 | 109.5° | 109.5° |
| H64 | C48 | H66 | 109.5° | 109.4° |
| H65 | C48 | H66 | 109.5° | 109.5° |
| C21 | N6 | C24 | 120.2° | 124.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 120.5° | 120.0° |
| C2 | C1 | C3 | H2 | 120.5° | 120.1° |
| C2 | C1 | H1 | H2 | 118.4° | 120.0° |
| C1 | C2 | O1 | N1 | 178.1° | 179.9° |
| C2 | C1 | C3 | C4 | 66.3° | 180.0° |
| C2 | C1 | C3 | H3 | 173.9° | 60.1° |
| C2 | C1 | C3 | H4 | 53.4° | 60.0° |
| C1 | C2 | N1 | C7 | 179.4° | 180.0° |
| C1 | C2 | N1 | H12 | 0.6° | 0.0° |
| C3 | C1 | H1 | H2 | 118.4° | 120.0° |
| C3 | C1 | C2 | O1 | 35.6° | 0.1° |
| C1 | C3 | C4 | H3 | 119.7° | 119.9° |
| C1 | C3 | C4 | H4 | 119.8° | 120.0° |
| C1 | C3 | H3 | H4 | 120.8° | 120.0° |
| C1 | C3 | C4 | C5 | 169.5° | 180.0° |
| C1 | C3 | C4 | H5 | 70.1° | 60.0° |
| C1 | C3 | C4 | H6 | 49.0° | 59.9° |
| C3 | C1 | C2 | N1 | 146.2° | 180.0° |
| H1 | C1 | C2 | O1 | 156.1° | 120.0° |
| H1 | C1 | C3 | C4 | 54.2° | 60.0° |
| H1 | C1 | C3 | H3 | 65.5° | 179.9° |
| H1 | C1 | C3 | H4 | 173.9° | 60.0° |
| H1 | C1 | C2 | N1 | 25.7° | 60.0° |
| H2 | C1 | C2 | O1 | 85.0° | 120.0° |
| H2 | C1 | C3 | C4 | 173.1° | 59.9° |
| H2 | C1 | C3 | H3 | 53.4° | 60.0° |
| H2 | C1 | C3 | H4 | 67.1° | 180.0° |
| H2 | C1 | C2 | N1 | 93.2° | 60.0° |
| O1 | C2 | N1 | C7 | 2.5° | 0.0° |
| O1 | C2 | N1 | H12 | 177.5° | 180.0° |
| C4 | C3 | H3 | H4 | 120.8° | 120.0° |
| C3 | C4 | C5 | H5 | 120.4° | 120.0° |
| C3 | C4 | C5 | H6 | 120.4° | 120.1° |
| C3 | C4 | H5 | H6 | 118.7° | 120.0° |
| C3 | C4 | C5 | C6 | 54.5° | 179.9° |
| C3 | C4 | C5 | H7 | 174.8° | 60.0° |
| C3 | C4 | C5 | H8 | 65.9° | 60.0° |
| H3 | C3 | C4 | C5 | 49.7° | 60.1° |
| H3 | C3 | C4 | H5 | 170.2° | 180.0° |
| H3 | C3 | C4 | H6 | 70.7° | 60.0° |
| H4 | C3 | C4 | C5 | 70.8° | 60.0° |
| H4 | C3 | C4 | H5 | 49.6° | 60.0° |
| H4 | C3 | C4 | H6 | 168.8° | 180.0° |
| C5 | C4 | H5 | H6 | 118.7° | 120.0° |
| C4 | C5 | C6 | H7 | 120.3° | 120.0° |
| C4 | C5 | C6 | H8 | 120.4° | 119.9° |
| C4 | C5 | H7 | H8 | 119.0° | 120.0° |
| C4 | C5 | C6 | H9 | 180.0° | 60.0° |
| C4 | C5 | C6 | H10 | 60.0° | 60.0° |
| C4 | C5 | C6 | H11 | 60.0° | 180.0° |
| H5 | C4 | C5 | C6 | 65.9° | 60.0° |
| H5 | C4 | C5 | H7 | 54.4° | 180.0° |
| H5 | C4 | C5 | H8 | 173.7° | 60.0° |
| H6 | C4 | C5 | C6 | 174.9° | 60.0° |
| H6 | C4 | C5 | H7 | 64.8° | 60.0° |
| H6 | C4 | C5 | H8 | 54.5° | 180.0° |
| C6 | C5 | H7 | H8 | 119.0° | 120.0° |
| C5 | C6 | H9 | H10 | 120.0° | 119.9° |
| C5 | C6 | H9 | H11 | 120.0° | 119.9° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| H7 | C5 | C6 | H9 | 59.7° | 180.0° |
| H7 | C5 | C6 | H10 | 179.6° | 60.0° |
| H7 | C5 | C6 | H11 | 60.3° | 60.0° |
| H8 | C5 | C6 | H9 | 59.6° | 59.9° |
| H8 | C5 | C6 | H10 | 60.3° | 180.0° |
| H8 | C5 | C6 | H11 | 179.6° | 60.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.1° |
| C7 | N1 | H12 | C2 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 119.6° | 120.1° |
| N1 | C7 | C8 | H13 | 119.9° | 120.0° |
| N1 | C7 | C9 | H13 | 120.8° | 120.0° |
| N1 | C7 | C8 | O2 | 57.4° | 0.0° |
| N1 | C7 | C9 | C10 | 179.8° | 64.9° |
| N1 | C7 | C9 | H14 | 59.5° | 55.0° |
| N1 | C7 | C9 | H15 | 59.9° | 175.0° |
| N1 | C7 | C8 | N3 | 123.0° | 180.0° |
| H12 | N1 | C7 | C8 | 39.3° | 25.0° |
| H12 | N1 | C7 | C9 | 80.7° | 95.0° |
| H12 | N1 | C7 | H13 | 158.9° | 145.0° |
| C8 | C7 | C9 | H13 | 120.7° | 120.0° |
| C7 | C8 | O2 | N3 | 179.6° | 180.0° |
| C8 | C7 | C9 | C10 | 61.8° | 175.0° |
| C8 | C7 | C9 | H14 | 178.0° | 65.0° |
| C8 | C7 | C9 | H15 | 58.5° | 54.9° |
| C7 | C8 | N3 | C12 | 178.7° | 179.9° |
| C7 | C8 | N3 | H20 | 1.3° | 0.0° |
| C8 | C7 | N1 | C2 | 140.7° | 155.0° |
| C9 | C7 | C8 | O2 | 62.3° | 120.0° |
| C7 | C9 | C10 | H14 | 120.3° | 120.0° |
| C7 | C9 | C10 | H15 | 120.3° | 120.0° |
| C7 | C9 | H14 | H15 | 119.2° | 120.0° |
| C7 | C9 | C10 | C11 | 167.1° | 180.0° |
| C7 | C9 | C10 | H16 | 71.6° | 60.0° |
| C7 | C9 | C10 | H17 | 45.8° | 59.9° |
| C9 | C7 | N1 | C2 | 99.2° | 85.0° |
| C9 | C7 | C8 | N3 | 117.4° | 60.0° |
| H13 | C7 | C8 | O2 | 177.2° | 120.0° |
| H13 | C7 | C9 | C10 | 58.9° | 55.0° |
| H13 | C7 | C9 | H14 | 61.3° | 175.0° |
| H13 | C7 | C9 | H15 | 179.2° | 65.1° |
| H13 | C7 | N1 | C2 | 21.1° | 35.0° |
| H13 | C7 | C8 | N3 | 3.1° | 60.0° |
| O2 | C8 | N3 | C12 | 1.0° | 0.0° |
| O2 | C8 | N3 | H20 | 179.0° | 180.0° |
| C10 | C9 | H14 | H15 | 119.2° | 120.0° |
| C9 | C10 | C11 | H16 | 121.3° | 120.0° |
| C9 | C10 | C11 | H17 | 121.3° | 120.0° |
| C9 | C10 | H16 | H17 | 115.8° | 119.9° |
| C9 | C10 | C11 | O3 | 0.4° | 0.0° |
| C9 | C10 | C11 | N2 | 178.4° | 180.0° |
| H14 | C9 | C10 | C11 | 46.9° | 60.0° |
| H14 | C9 | C10 | H16 | 168.2° | 180.0° |
| H14 | C9 | C10 | H17 | 74.4° | 60.1° |
| H15 | C9 | C10 | C11 | 72.6° | 60.0° |
| H15 | C9 | C10 | H16 | 48.7° | 60.0° |
| H15 | C9 | C10 | H17 | 166.1° | 180.0° |
| C11 | C10 | H16 | H17 | 115.8° | 120.0° |
| C10 | C11 | O3 | N2 | 178.0° | 179.9° |
| C10 | C11 | N2 | H18 | 178.0° | 0.0° |
| C10 | C11 | N2 | H19 | 2.0° | 180.0° |
| H16 | C10 | C11 | O3 | 120.9° | 120.0° |
| H16 | C10 | C11 | N2 | 57.1° | 60.0° |
| H17 | C10 | C11 | O3 | 121.7° | 120.0° |
| H17 | C10 | C11 | N2 | 60.3° | 60.0° |
| O3 | C11 | N2 | H18 | 0.0° | 180.0° |
| O3 | C11 | N2 | H19 | 180.0° | 0.0° |
| C11 | N2 | H18 | H19 | 180.0° | 180.0° |
| C12 | N3 | H20 | C8 | 180.0° | 179.9° |
| N3 | C12 | C13 | C14 | 120.7° | 121.1° |
| N3 | C12 | C13 | H21 | 120.4° | 119.9° |
| N3 | C12 | C14 | H21 | 118.9° | 120.2° |
| N3 | C12 | C13 | O4 | 24.6° | 146.7° |
| N3 | C12 | C14 | O5 | 40.9° | 62.0° |
| N3 | C12 | C14 | C15 | 74.9° | 64.4° |
| N3 | C12 | C14 | H22 | 162.8° | 180.0° |
| N3 | C12 | C13 | N4 | 156.6° | 32.7° |
| H20 | N3 | C12 | C13 | 118.4° | 94.9° |
| H20 | N3 | C12 | C14 | 3.5° | 25.4° |
| H20 | N3 | C12 | H21 | 121.7° | 145.4° |
| C13 | C12 | C14 | H21 | 119.1° | 118.8° |
| C12 | C13 | O4 | N4 | 178.8° | 179.3° |
| C13 | C12 | C14 | O5 | 81.1° | 59.0° |
| C13 | C12 | C14 | C15 | 163.1° | 174.6° |
| C13 | C12 | C14 | H22 | 40.8° | 59.0° |
| C12 | C13 | N4 | C16 | 175.4° | 179.6° |
| C12 | C13 | N4 | H26 | 4.6° | 0.9° |
| C13 | C12 | N3 | C8 | 61.6° | 85.0° |
| C14 | C12 | C13 | O4 | 96.2° | 25.5° |
| C12 | C14 | O5 | C15 | 122.1° | 125.2° |
| C12 | C14 | O5 | H22 | 121.0° | 117.6° |
| C12 | C14 | C15 | H22 | 122.0° | 115.6° |
| C12 | C14 | C15 | H23 | 180.0° | 59.9° |
| C12 | C14 | C15 | H24 | 60.0° | 180.0° |
| C12 | C14 | C15 | H25 | 60.0° | 60.0° |
| C14 | C12 | N3 | C8 | 176.5° | 154.7° |
| C14 | C12 | C13 | N4 | 82.6° | 153.8° |
| C12 | C14 | O5 | C45 | 78.9° | 77.4° |
| H21 | C12 | C13 | O4 | 145.0° | 93.4° |
| H21 | C12 | C14 | O5 | 159.8° | 177.9° |
| H21 | C12 | C14 | C15 | 44.0° | 55.8° |
| H21 | C12 | C14 | H22 | 78.3° | 59.8° |
| H21 | C12 | N3 | C8 | 58.3° | 34.6° |
| H21 | C12 | C13 | N4 | 36.2° | 87.2° |
| O4 | C13 | N4 | C16 | 5.8° | 0.3° |
| O4 | C13 | N4 | H26 | 174.2° | 179.8° |
| O5 | C14 | C15 | H22 | 117.6° | 117.6° |
| O5 | C14 | C15 | H23 | 59.6° | 66.9° |
| O5 | C14 | C15 | H24 | 179.6° | 53.2° |
| O5 | C14 | C15 | H25 | 60.4° | 173.2° |
| C14 | O5 | C45 | C44 | 163.0° | 176.8° |
| C14 | O5 | C45 | O12 | 28.1° | 3.3° |
| C14 | C15 | H23 | H24 | 120.0° | 120.1° |
| C14 | C15 | H23 | H25 | 120.0° | 120.0° |
| C14 | C15 | H24 | H25 | 120.0° | 120.0° |
| C15 | C14 | O5 | C45 | 159.1° | 47.8° |
| H22 | C14 | C15 | H23 | 58.0° | 175.5° |
| H22 | C14 | C15 | H24 | 62.0° | 64.4° |
| H22 | C14 | C15 | H25 | 178.0° | 55.5° |
| H22 | C14 | O5 | C45 | 42.1° | 165.0° |
| H23 | C15 | H24 | H25 | 119.9° | 120.0° |
| C16 | N4 | H26 | C13 | 180.0° | 179.5° |
| N4 | C16 | C17 | C19 | 179.3° | 178.6° |
| N4 | C16 | C17 | C18 | 2.2° | 9.3° |
| N4 | C16 | C17 | H27 | 177.8° | 170.6° |
| N4 | C16 | C19 | O6 | 168.0° | 9.5° |
| N4 | C16 | C19 | N5 | 6.9° | 169.7° |
| H26 | N4 | C16 | C17 | 72.3° | 142.5° |
| H26 | N4 | C16 | C19 | 106.9° | 38.8° |
| C16 | C17 | C18 | H27 | 180.0° | 179.9° |
| C16 | C17 | C18 | H28 | 180.0° | 95.6° |
| C16 | C17 | C18 | H29 | 60.0° | 144.3° |
| C16 | C17 | C18 | H30 | 60.0° | 24.3° |
| C17 | C16 | C19 | O6 | 11.2° | 171.8° |
| C17 | C16 | N4 | C13 | 107.7° | 37.0° |
| C17 | C16 | C19 | N5 | 173.9° | 9.0° |
| C19 | C16 | C17 | C18 | 178.5° | 172.1° |
| C19 | C16 | C17 | H27 | 1.5° | 8.0° |
| C16 | C19 | O6 | N5 | 174.8° | 179.2° |
| C16 | C19 | N5 | C20 | 168.7° | 160.0° |
| C16 | C19 | N5 | H31 | 11.3° | 20.2° |
| C19 | C16 | N4 | C13 | 73.1° | 141.6° |
| C17 | C18 | H28 | H29 | 120.0° | 120.0° |
| C17 | C18 | H28 | H30 | 120.0° | 120.0° |
| C17 | C18 | H29 | H30 | 120.0° | 120.0° |
| H27 | C17 | C18 | H28 | 0.0° | 84.3° |
| H27 | C17 | C18 | H29 | 120.0° | 35.7° |
| H27 | C17 | C18 | H30 | 120.0° | 155.7° |
| H28 | C18 | H29 | H30 | 120.0° | 120.0° |
| O6 | C19 | N5 | C20 | 6.0° | 19.1° |
| O6 | C19 | N5 | H31 | 174.0° | 160.7° |
| C20 | N5 | H31 | C19 | 180.0° | 179.8° |
| N5 | C20 | C21 | C22 | 126.6° | 119.3° |
| N5 | C20 | C21 | H32 | 117.0° | 118.6° |
| N5 | C20 | C22 | H32 | 114.3° | 121.3° |
| N5 | C20 | C21 | O7 | 11.6° | 42.4° |
| N5 | C20 | C22 | C23 | 166.5° | 167.8° |
| N5 | C20 | C22 | H33 | 74.1° | 72.6° |
| N5 | C20 | C22 | H34 | 47.1° | 47.9° |
| N5 | C20 | C21 | N6 | 126.1° | 137.1° |
| H31 | N5 | C20 | C21 | 77.6° | 112.6° |
| H31 | N5 | C20 | C22 | 51.9° | 6.3° |
| H31 | N5 | C20 | H32 | 165.8° | 128.4° |
| C21 | C20 | C22 | H32 | 116.4° | 121.7° |
| C20 | C21 | O7 | N6 | 142.4° | 179.5° |
| C21 | C20 | C22 | C23 | 37.2° | 50.8° |
| C21 | C20 | C22 | H33 | 156.6° | 170.4° |
| C21 | C20 | C22 | H34 | 82.3° | 69.1° |
| C20 | C21 | N6 | C25 | 173.0° | 175.8° |
| C21 | C20 | N5 | C19 | 102.4° | 67.6° |
| C20 | C21 | N6 | C24 | 11.2° | 3.1° |
| C22 | C20 | C21 | O7 | 138.2° | 161.6° |
| C20 | C22 | C23 | H33 | 119.5° | 119.7° |
| C20 | C22 | C23 | H34 | 119.5° | 119.9° |
| C20 | C22 | H33 | H34 | 121.7° | 120.4° |
| C20 | C22 | C23 | C24 | 68.5° | 65.9° |
| C20 | C22 | C23 | H35 | 51.7° | 54.5° |
| C20 | C22 | C23 | H36 | 171.3° | 174.1° |
| C22 | C20 | N5 | C19 | 128.1° | 173.4° |
| C22 | C20 | C21 | N6 | 0.5° | 17.8° |
| H32 | C20 | C21 | O7 | 105.4° | 76.2° |
| H32 | C20 | C22 | C23 | 79.2° | 70.9° |
| H32 | C20 | C22 | H33 | 40.2° | 48.7° |
| H32 | C20 | C22 | H34 | 161.3° | 169.2° |
| H32 | C20 | N5 | C19 | 14.2° | 51.3° |
| H32 | C20 | C21 | N6 | 116.9° | 104.3° |
| O7 | C21 | N6 | C25 | 33.7° | 3.7° |
| O7 | C21 | N6 | C24 | 150.6° | 177.4° |
| C23 | C22 | H33 | H34 | 121.6° | 120.4° |
| C22 | C23 | C24 | H35 | 120.2° | 120.3° |
| C22 | C23 | C24 | H36 | 120.2° | 119.9° |
| C22 | C23 | H35 | H36 | 119.3° | 119.6° |
| C22 | C23 | C24 | O8 | 61.2° | 76.9° |
| C22 | C23 | C24 | H37 | 178.2° | 164.6° |
| C22 | C23 | C24 | N6 | 59.3° | 44.3° |
| H33 | C22 | C23 | C24 | 172.0° | 174.4° |
| H33 | C22 | C23 | H35 | 67.7° | 65.1° |
| H33 | C22 | C23 | H36 | 51.8° | 54.4° |
| H34 | C22 | C23 | C24 | 50.9° | 54.0° |
| H34 | C22 | C23 | H35 | 171.2° | 174.4° |
| H34 | C22 | C23 | H36 | 69.3° | 66.0° |
| C24 | C23 | H35 | H36 | 119.2° | 120.0° |
| C23 | C24 | O8 | H37 | 119.5° | 118.6° |
| C23 | C24 | O8 | N6 | 121.0° | 122.9° |
| C23 | C24 | H37 | N6 | 119.3° | 122.3° |
| C23 | C24 | O8 | H38 | 180.0° | 59.9° |
| C23 | C24 | N6 | C25 | 157.9° | 170.5° |
| C23 | C24 | N6 | C21 | 17.7° | 10.6° |
| H35 | C23 | C24 | O8 | 178.6° | 162.8° |
| H35 | C23 | C24 | H37 | 58.0° | 44.3° |
| H35 | C23 | C24 | N6 | 61.0° | 76.0° |
| H36 | C23 | C24 | O8 | 59.0° | 43.0° |
| H36 | C23 | C24 | H37 | 61.6° | 75.5° |
| H36 | C23 | C24 | N6 | 179.5° | 164.2° |
| O8 | C24 | H37 | N6 | 119.4° | 118.9° |
| O8 | C24 | N6 | C25 | 80.3° | 68.3° |
| O8 | C24 | N6 | C21 | 104.1° | 110.6° |
| H37 | C24 | O8 | H38 | 60.5° | 58.7° |
| H37 | C24 | N6 | C25 | 39.7° | 50.1° |
| H37 | C24 | N6 | C21 | 135.9° | 131.0° |
| H38 | O8 | C24 | N6 | 59.0° | 177.2° |
| N6 | C25 | C26 | C27 | 112.8° | 120.0° |
| N6 | C25 | C26 | H39 | 119.9° | 119.6° |
| N6 | C25 | C27 | H39 | 123.3° | 117.9° |
| N6 | C25 | C26 | O9 | 113.0° | 7.7° |
| N6 | C25 | C27 | C28 | 64.4° | 65.0° |
| N6 | C25 | C27 | H40 | 56.0° | 55.0° |
| N6 | C25 | C27 | H41 | 175.3° | 175.0° |
| C25 | N6 | C21 | C24 | 175.8° | 178.9° |
| N6 | C25 | C26 | N7 | 102.2° | 174.5° |
| C26 | C25 | C27 | H39 | 127.4° | 120.8° |
| C25 | C26 | O9 | N7 | 146.7° | 177.9° |
| C26 | C25 | C27 | C28 | 173.6° | 173.7° |
| C26 | C25 | C27 | H40 | 53.2° | 66.3° |
| C26 | C25 | C27 | H41 | 66.0° | 53.7° |
| C25 | C26 | N7 | C34 | 14.1° | 161.1° |
| C25 | C26 | N7 | C43 | 170.4° | 21.0° |
| C26 | C25 | N6 | C21 | 140.8° | 50.9° |
| C26 | C25 | N6 | C24 | 43.5° | 130.2° |
| C27 | C25 | C26 | O9 | 0.3° | 127.7° |
| C25 | C27 | C28 | H40 | 120.3° | 120.0° |
| C25 | C27 | C28 | H41 | 120.4° | 120.0° |
| C25 | C27 | H40 | H41 | 118.9° | 120.0° |
| C25 | C27 | C28 | C29 | 100.2° | 89.9° |
| C25 | C27 | C28 | C30 | 79.2° | 90.3° |
| C27 | C25 | N6 | C21 | 101.2° | 70.5° |
| C27 | C25 | N6 | C24 | 74.5° | 108.4° |
| C27 | C25 | C26 | N7 | 145.0° | 54.6° |
| H39 | C25 | C26 | O9 | 127.0° | 111.8° |
| H39 | C25 | C27 | C28 | 59.0° | 52.9° |
| H39 | C25 | C27 | H40 | 179.3° | 172.8° |
| H39 | C25 | C27 | H41 | 61.4° | 67.1° |
| H39 | C25 | N6 | C21 | 21.4° | 171.2° |
| H39 | C25 | N6 | C24 | 162.9° | 9.9° |
| H39 | C25 | C26 | N7 | 17.7° | 65.9° |
| O9 | C26 | N7 | C34 | 158.7° | 21.2° |
| O9 | C26 | N7 | C43 | 25.8° | 156.8° |
| C28 | C27 | H40 | H41 | 118.9° | 120.0° |
| C27 | C28 | C29 | C30 | 179.5° | 179.8° |
| C27 | C28 | C29 | C31 | 178.7° | 180.0° |
| C27 | C28 | C29 | H42 | 1.3° | 0.0° |
| C27 | C28 | C30 | C32 | 179.5° | 180.0° |
| C27 | C28 | C30 | H43 | 0.5° | 0.1° |
| H40 | C27 | C28 | C29 | 20.1° | 30.0° |
| H40 | C27 | C28 | C30 | 160.4° | 149.8° |
| H41 | C27 | C28 | C29 | 139.4° | 150.0° |
| H41 | C27 | C28 | C30 | 41.1° | 29.8° |
| C28 | C29 | C31 | H42 | 180.0° | 180.0° |
| C29 | C28 | C30 | C32 | 1.0° | 0.2° |
| C29 | C28 | C30 | H43 | 179.0° | 179.7° |
| C28 | C29 | C31 | C33 | 2.0° | 0.0° |
| C28 | C29 | C31 | H44 | 178.0° | 180.0° |
| C30 | C28 | C29 | C31 | 0.8° | 0.2° |
| C30 | C28 | C29 | H42 | 179.2° | 179.8° |
| C28 | C30 | C32 | H43 | 180.0° | 179.9° |
| C28 | C30 | C32 | C33 | 1.6° | 0.0° |
| C28 | C30 | C32 | H45 | 178.3° | 180.0° |
| C29 | C31 | C33 | H44 | 180.0° | 180.0° |
| C29 | C31 | C33 | C32 | 1.4° | 0.2° |
| C29 | C31 | C33 | H46 | 178.6° | 180.0° |
| H42 | C29 | C31 | C33 | 178.0° | 180.0° |
| H42 | C29 | C31 | H44 | 2.0° | 0.0° |
| C30 | C32 | C33 | C31 | 0.4° | 0.2° |
| C30 | C32 | C33 | H45 | 180.0° | 179.9° |
| C30 | C32 | C33 | H46 | 179.6° | 180.0° |
| H43 | C30 | C32 | C33 | 178.4° | 179.9° |
| H43 | C30 | C32 | H45 | 1.6° | 0.0° |
| C31 | C33 | C32 | H46 | 180.0° | 179.8° |
| C31 | C33 | C32 | H45 | 179.6° | 179.8° |
| H44 | C31 | C33 | C32 | 178.6° | 179.8° |
| H44 | C31 | C33 | H46 | 1.4° | 0.0° |
| H45 | C32 | C33 | H46 | 0.4° | 0.1° |
| C34 | N7 | C43 | C26 | 175.2° | 177.8° |
| N7 | C34 | C35 | C36 | 122.8° | 120.0° |
| N7 | C34 | C35 | H47 | 118.5° | 120.1° |
| N7 | C34 | C36 | H47 | 117.8° | 120.0° |
| N7 | C34 | C35 | O10 | 107.8° | 92.1° |
| N7 | C34 | C36 | C37 | 76.4° | 65.0° |
| C34 | N7 | C43 | H48 | 180.0° | 177.9° |
| C34 | N7 | C43 | H49 | 60.0° | 62.1° |
| C34 | N7 | C43 | H50 | 60.0° | 57.8° |
| N7 | C34 | C36 | H51 | 43.0° | 55.0° |
| N7 | C34 | C36 | H52 | 164.2° | 175.0° |
| N7 | C34 | C35 | N8 | 30.0° | 88.2° |
| C43 | N7 | C34 | C35 | 60.6° | 70.1° |
| C43 | N7 | C34 | C36 | 64.3° | 50.0° |
| C43 | N7 | C34 | H47 | 178.6° | 170.0° |
| N7 | C43 | H48 | H49 | 120.0° | 120.0° |
| N7 | C43 | H48 | H50 | 120.0° | 120.0° |
| N7 | C43 | H49 | H50 | 120.0° | 120.0° |
| C35 | C34 | C36 | H47 | 118.9° | 119.8° |
| C34 | C35 | O10 | N8 | 140.5° | 179.6° |
| C35 | C34 | C36 | C37 | 160.3° | 174.8° |
| C35 | C34 | C36 | H51 | 80.3° | 65.2° |
| C35 | C34 | C36 | H52 | 40.9° | 54.8° |
| C34 | C35 | N8 | C44 | 176.3° | 177.5° |
| C34 | C35 | N8 | H58 | 3.6° | 2.3° |
| C35 | C34 | N7 | C26 | 114.6° | 111.9° |
| C36 | C34 | C35 | O10 | 15.0° | 27.9° |
| C34 | C36 | C37 | H51 | 119.4° | 120.0° |
| C34 | C36 | C37 | H52 | 119.4° | 120.0° |
| C34 | C36 | C37 | C38 | 88.8° | 90.0° |
| C34 | C36 | C37 | C39 | 91.5° | 90.3° |
| C34 | C36 | H51 | H52 | 121.7° | 120.0° |
| C36 | C34 | N7 | C26 | 120.4° | 128.0° |
| C36 | C34 | C35 | N8 | 152.8° | 151.7° |
| O10 | C35 | C34 | H47 | 133.7° | 147.8° |
| O10 | C35 | N8 | C44 | 35.6° | 2.2° |
| O10 | C35 | N8 | H58 | 144.4° | 178.0° |
| C36 | C37 | C38 | C39 | 179.6° | 179.7° |
| C36 | C37 | C38 | C40 | 179.7° | 180.0° |
| C36 | C37 | C39 | C41 | 179.2° | 180.0° |
| C37 | C36 | C34 | H47 | 41.4° | 55.1° |
| C37 | C36 | H51 | H52 | 121.7° | 120.0° |
| C36 | C37 | C38 | H53 | 0.3° | 0.0° |
| C36 | C37 | C39 | H54 | 0.8° | 0.0° |
| C37 | C38 | C40 | H53 | 180.0° | 180.0° |
| C38 | C37 | C39 | C41 | 1.2° | 0.3° |
| C37 | C38 | C40 | C42 | 1.0° | 0.0° |
| C38 | C37 | C36 | H51 | 151.7° | 30.0° |
| C38 | C37 | C36 | H52 | 30.6° | 150.0° |
| C38 | C37 | C39 | H54 | 178.8° | 179.7° |
| C37 | C38 | C40 | H55 | 179.1° | 180.0° |
| C39 | C37 | C38 | C40 | 0.1° | 0.3° |
| C37 | C39 | C41 | H54 | 180.0° | 180.0° |
| C37 | C39 | C41 | C42 | 1.2° | 0.0° |
| C39 | C37 | C36 | H51 | 27.9° | 149.7° |
| C39 | C37 | C36 | H52 | 149.1° | 29.7° |
| C39 | C37 | C38 | H53 | 179.9° | 179.7° |
| C37 | C39 | C41 | H56 | 178.9° | 179.9° |
| C38 | C40 | C42 | H55 | 180.0° | 180.0° |
| C38 | C40 | C42 | C41 | 1.0° | 0.3° |
| C38 | C40 | C42 | O11 | 179.9° | 180.0° |
| C39 | C41 | C42 | C40 | 0.1° | 0.3° |
| C39 | C41 | C42 | H56 | 180.0° | 179.9° |
| C39 | C41 | C42 | O11 | 179.1° | 180.0° |
| C40 | C42 | C41 | O11 | 179.2° | 179.8° |
| C42 | C40 | C38 | H53 | 179.0° | 180.0° |
| C40 | C42 | C41 | H56 | 179.9° | 179.7° |
| C40 | C42 | O11 | H57 | 180.0° | 90.0° |
| C42 | C41 | C39 | H54 | 178.8° | 180.0° |
| C41 | C42 | C40 | H55 | 179.1° | 179.7° |
| C41 | C42 | O11 | H57 | 0.8° | 89.8° |
| O11 | C42 | C40 | H55 | 0.1° | 0.0° |
| O11 | C42 | C41 | H56 | 0.9° | 0.1° |
| H47 | C34 | C36 | H51 | 160.8° | 175.0° |
| H47 | C34 | C36 | H52 | 78.0° | 65.0° |
| H47 | C34 | N7 | C26 | 3.4° | 8.0° |
| H47 | C34 | C35 | N8 | 88.5° | 31.8° |
| H48 | C43 | H49 | H50 | 120.0° | 120.0° |
| H48 | C43 | N7 | C26 | 4.8° | 0.0° |
| H49 | C43 | N7 | C26 | 115.1° | 120.1° |
| H50 | C43 | N7 | C26 | 124.9° | 120.0° |
| H53 | C38 | C40 | H55 | 0.9° | 0.0° |
| H54 | C39 | C41 | H56 | 1.2° | 0.1° |
| C44 | N8 | H58 | C35 | 180.0° | 179.8° |
| N8 | C44 | C45 | C46 | 127.5° | 119.8° |
| N8 | C44 | C45 | H59 | 113.9° | 120.2° |
| N8 | C44 | C46 | H59 | 117.2° | 121.1° |
| N8 | C44 | C45 | O12 | 48.9° | 74.3° |
| N8 | C44 | C46 | C47 | 66.5° | 180.0° |
| N8 | C44 | C46 | C48 | 59.3° | 60.0° |
| N8 | C44 | C46 | H60 | 179.4° | 60.1° |
| N8 | C44 | C45 | O5 | 176.2° | 105.8° |
| H58 | N8 | C44 | C45 | 101.3° | 29.5° |
| H58 | N8 | C44 | C46 | 29.0° | 89.8° |
| H58 | N8 | C44 | H59 | 145.5° | 149.1° |
| C45 | C44 | C46 | H59 | 118.7° | 119.4° |
| C44 | C45 | O12 | O5 | 135.0° | 179.8° |
| C45 | C44 | C46 | C47 | 169.4° | 60.5° |
| C45 | C44 | C46 | C48 | 64.9° | 179.4° |
| C45 | C44 | C46 | H60 | 55.2° | 59.4° |
| C45 | C44 | N8 | C35 | 78.7° | 150.3° |
| C46 | C44 | C45 | O12 | 78.6° | 165.9° |
| C44 | C46 | C47 | C48 | 128.0° | 120.1° |
| C44 | C46 | C47 | H60 | 114.2° | 119.9° |
| C44 | C46 | C48 | H60 | 120.1° | 120.0° |
| C44 | C46 | C47 | H61 | 180.0° | 60.1° |
| C44 | C46 | C47 | H62 | 60.0° | 180.0° |
| C44 | C46 | C47 | H63 | 60.0° | 59.9° |
| C44 | C46 | C48 | H64 | 180.0° | 60.0° |
| C44 | C46 | C48 | H65 | 60.0° | 180.0° |
| C44 | C46 | C48 | H66 | 60.0° | 60.0° |
| C46 | C44 | C45 | O5 | 56.3° | 13.9° |
| C46 | C44 | N8 | C35 | 151.0° | 90.4° |
| H59 | C44 | C45 | O12 | 162.7° | 45.8° |
| H59 | C44 | C46 | C47 | 50.7° | 58.9° |
| H59 | C44 | C46 | C48 | 176.5° | 61.1° |
| H59 | C44 | C46 | H60 | 63.4° | 178.9° |
| H59 | C44 | C45 | O5 | 62.4° | 134.0° |
| H59 | C44 | N8 | C35 | 34.4° | 30.7° |
| C47 | C46 | C48 | H60 | 117.7° | 120.0° |
| C46 | C47 | H61 | H62 | 120.0° | 120.0° |
| C46 | C47 | H61 | H63 | 120.0° | 120.1° |
| C46 | C47 | H62 | H63 | 120.0° | 120.1° |
| C47 | C46 | C48 | H64 | 57.8° | 180.0° |
| C47 | C46 | C48 | H65 | 62.2° | 60.0° |
| C47 | C46 | C48 | H66 | 177.8° | 60.1° |
| C48 | C46 | C47 | H61 | 52.0° | 60.0° |
| C48 | C46 | C47 | H62 | 172.0° | 60.0° |
| C48 | C46 | C47 | H63 | 68.0° | 180.0° |
| C46 | C48 | H64 | H65 | 120.0° | 120.0° |
| C46 | C48 | H64 | H66 | 120.0° | 120.0° |
| C46 | C48 | H65 | H66 | 120.0° | 120.0° |
| H60 | C46 | C47 | H61 | 65.8° | 180.0° |
| H60 | C46 | C47 | H62 | 54.2° | 60.1° |
| H60 | C46 | C47 | H63 | 174.2° | 60.0° |
| H60 | C46 | C48 | H64 | 59.9° | 60.0° |
| H60 | C46 | C48 | H65 | 179.9° | 60.0° |
| H60 | C46 | C48 | H66 | 60.1° | 179.9° |
| H61 | C47 | H62 | H63 | 120.0° | 120.0° |
| H64 | C48 | H65 | H66 | 120.0° | 120.0° |
