PRD_000812
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.50Å | 1.51Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | C9 | sing | 1.38Å | 1.38Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.81Å | |
| C11 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.50Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C16 | C17 | sing | 1.50Å | 1.53Å | |
| C16 | N2 | sing | 1.47Å | 1.45Å | |
| C17 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | C24 | sing | 1.47Å | 1.44Å | |
| O5 | C18 | sing | 1.35Å | 1.37Å | |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O6 | sing | 1.36Å | 1.38Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.48Å | |
| C24 | C25 | sing | 1.48Å | 1.52Å | |
| C25 | O7 | doub | 1.23Å | 1.22Å | |
| N3 | H15 | sing | 0.98Å | 1.00Å | |
| C24 | H16 | sing | 1.10Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| N4 | C26 | sing | 1.44Å | 1.49Å | |
| N4 | H21 | sing | 0.99Å | 1.00Å | |
| C26 | C27 | sing | 1.50Å | 1.52Å | |
| C26 | C28 | sing | 1.51Å | 1.49Å | |
| C26 | H22 | sing | 1.12Å | 1.10Å | |
| C27 | O8 | doub | 1.22Å | 1.25Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | O9 | sing | 1.36Å | 1.37Å | |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| O9 | H24 | sing | 0.97Å | 0.95Å | |
| C32 | C33 | doub | 1.39Å | 1.41Å | Aromatic |
| C33 | H25 | sing | 1.08Å | 1.08Å | |
| CL2 | C38 | sing | 1.74Å | 1.80Å | |
| O11 | C39 | sing | 1.36Å | 1.38Å | |
| C38 | C39 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.40Å | 1.41Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | C41 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | C41 | sing | 1.39Å | 1.41Å | Aromatic |
| C36 | C34 | sing | 1.51Å | 1.49Å | |
| N5 | C34 | sing | 1.44Å | 1.47Å | |
| O10 | C35 | doub | 1.21Å | 1.24Å | |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C34 | H27 | sing | 1.08Å | 1.10Å | |
| C37 | H28 | sing | 1.08Å | 1.08Å | |
| O11 | H29 | sing | 0.97Å | 0.95Å | |
| C41 | H30 | sing | 1.08Å | 1.08Å | |
| N6 | C42 | sing | 1.45Å | 1.49Å | |
| O12 | C45 | sing | 1.38Å | 1.38Å | |
| C45 | C43 | sing | 1.39Å | 1.41Å | Aromatic |
| C45 | C44 | doub | 1.38Å | 1.50Å | Aromatic |
| C43 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | C46 | sing | 1.38Å | 1.41Å | Aromatic |
| C46 | C48 | doub | 1.38Å | 1.41Å | Aromatic |
| C46 | C49 | sing | 1.51Å | 1.49Å | |
| C48 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | CL3 | sing | 1.74Å | 1.81Å | |
| C50 | O13 | doub | 1.21Å | 1.24Å | |
| C50 | C42 | sing | 1.51Å | 1.53Å | |
| C42 | C49 | sing | 1.53Å | 1.54Å | |
| C49 | O14 | sing | 1.43Å | 1.43Å | |
| N6 | H31 | sing | 0.98Å | 1.00Å | |
| C42 | H32 | sing | 1.11Å | 1.10Å | |
| C43 | H33 | sing | 1.08Å | 1.08Å | |
| C47 | H34 | sing | 1.08Å | 1.08Å | |
| C48 | H35 | sing | 1.08Å | 1.08Å | |
| C49 | H36 | sing | 1.09Å | 1.10Å | |
| O14 | H37 | sing | 0.97Å | 0.95Å | |
| N7 | C57 | sing | 1.44Å | 1.49Å | |
| O15 | C51 | sing | 1.36Å | 1.39Å | |
| C51 | C52 | sing | 1.41Å | 1.42Å | Aromatic |
| C51 | C53 | doub | 1.38Å | 1.41Å | Aromatic |
| C52 | C56 | doub | 1.39Å | 1.43Å | Aromatic |
| C53 | C54 | sing | 1.38Å | 1.41Å | Aromatic |
| C54 | O16 | sing | 1.36Å | 1.37Å | |
| C54 | C55 | doub | 1.38Å | 1.42Å | Aromatic |
| C55 | C56 | sing | 1.41Å | 1.42Å | Aromatic |
| C56 | C57 | sing | 1.49Å | 1.52Å | |
| C57 | C58 | sing | 1.51Å | 1.53Å | |
| C58 | O17 | doub | 1.21Å | 1.26Å | |
| C58 | O18 | sing | 1.34Å | 1.27Å | |
| N7 | H38 | sing | 0.99Å | 1.00Å | |
| C57 | H39 | sing | 1.11Å | 1.10Å | |
| O15 | H40 | sing | 0.97Å | 0.95Å | |
| C53 | H41 | sing | 1.08Å | 1.08Å | |
| O16 | H42 | sing | 0.97Å | 0.95Å | |
| C55 | H43 | sing | 1.08Å | 1.08Å | |
| O18 | H44 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.34Å | 1.28Å | |
| C5 | O5 | sing | 1.36Å | 1.34Å | |
| O3 | C30 | sing | 1.38Å | 1.35Å | |
| C17 | N3 | sing | 1.34Å | 1.27Å | |
| C25 | N4 | sing | 1.32Å | 1.27Å | |
| C27 | N5 | sing | 1.33Å | 1.28Å | |
| C32 | O12 | sing | 1.38Å | 1.36Å | |
| C35 | N6 | sing | 1.34Å | 1.29Å | |
| C40 | C52 | sing | 1.47Å | 1.48Å | |
| C50 | N7 | sing | 1.35Å | 1.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 111.9° | 109.3° |
| N1 | C1 | C3 | 114.3° | 109.3° |
| N1 | C1 | H3 | 107.8° | 109.3° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 107.1° | 110.9° |
| C2 | C1 | H3 | 107.7° | 109.1° |
| C1 | C2 | O1 | 118.5° | 120.0° |
| C1 | C2 | N2 | 115.0° | 119.7° |
| C3 | C1 | H3 | 107.8° | 109.0° |
| C1 | C3 | C4 | 115.8° | 121.2° |
| C1 | C3 | C8 | 124.6° | 118.8° |
| O1 | C2 | N2 | 123.5° | 120.4° |
| C4 | C3 | C8 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.5° | 119.5° |
| C3 | C4 | H4 | 119.8° | 120.2° |
| C3 | C8 | C7 | 119.7° | 120.8° |
| C3 | C8 | H7 | 120.1° | 119.5° |
| C5 | C4 | H4 | 119.7° | 120.3° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C4 | C5 | O5 | 133.0° | 120.8° |
| C5 | C6 | O2 | 118.7° | 119.9° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | O5 | 104.9° | 119.1° |
| O2 | C6 | C7 | 121.1° | 120.1° |
| C6 | O2 | H5 | 109.5° | 114.0° |
| C6 | C7 | C8 | 120.0° | 119.4° |
| C6 | C7 | H6 | 120.0° | 120.2° |
| C8 | C7 | H6 | 120.0° | 120.3° |
| C7 | C8 | H7 | 120.1° | 119.7° |
| O3 | C9 | C10 | 118.4° | 123.1° |
| O3 | C9 | C12 | 123.8° | 116.8° |
| C9 | O3 | C30 | 101.3° | 103.8° |
| C10 | C9 | C12 | 117.8° | 120.1° |
| C9 | C10 | C11 | 120.7° | 119.2° |
| C9 | C10 | CL1 | 120.4° | 120.5° |
| C9 | C12 | C13 | 121.5° | 119.9° |
| C9 | C12 | H8 | 119.2° | 120.1° |
| C11 | C10 | CL1 | 118.9° | 120.3° |
| C10 | C11 | C14 | 120.9° | 120.2° |
| C10 | C11 | H9 | 119.5° | 119.6° |
| C11 | C14 | C13 | 119.4° | 120.0° |
| C11 | C14 | C15 | 117.9° | 120.8° |
| C14 | C11 | H9 | 119.6° | 120.2° |
| C12 | C13 | C14 | 119.7° | 119.7° |
| C13 | C12 | H8 | 119.2° | 120.0° |
| C12 | C13 | H10 | 120.2° | 120.5° |
| C13 | C14 | C15 | 122.7° | 119.0° |
| C14 | C13 | H10 | 120.2° | 119.8° |
| C14 | C15 | C16 | 109.0° | 109.3° |
| C14 | C15 | H11 | 109.6° | 109.6° |
| C14 | C15 | H12 | 109.6° | 109.7° |
| C15 | C16 | C17 | 116.2° | 112.7° |
| C15 | C16 | N2 | 111.9° | 107.2° |
| C16 | C15 | H11 | 109.6° | 109.6° |
| C16 | C15 | H12 | 109.6° | 109.4° |
| C15 | C16 | H13 | 106.7° | 109.5° |
| C17 | C16 | N2 | 106.8° | 108.5° |
| C16 | C17 | O4 | 119.7° | 119.1° |
| C17 | C16 | H13 | 107.0° | 110.1° |
| C16 | C17 | N3 | 116.7° | 122.2° |
| N2 | C16 | H13 | 107.9° | 108.8° |
| C16 | N2 | H14 | 119.2° | 119.5° |
| C16 | N2 | C2 | 121.6° | 120.7° |
| O4 | C17 | N3 | 123.2° | 118.7° |
| H11 | C15 | H12 | 109.5° | 109.3° |
| H14 | N2 | C2 | 119.2° | 119.8° |
| N3 | C24 | C23 | 108.3° | 107.9° |
| N3 | C24 | C25 | 111.2° | 113.7° |
| C24 | N3 | H15 | 115.0° | 118.8° |
| N3 | C24 | H16 | 109.0° | 107.4° |
| C24 | N3 | C17 | 129.9° | 122.8° |
| O5 | C18 | C19 | 119.7° | 119.3° |
| O5 | C18 | C20 | 119.4° | 120.9° |
| C18 | O5 | C5 | 106.0° | 118.7° |
| C19 | C18 | C20 | 120.9° | 119.8° |
| C18 | C19 | C23 | 120.1° | 120.3° |
| C18 | C19 | H17 | 119.9° | 118.8° |
| C18 | C20 | C21 | 118.8° | 119.8° |
| C18 | C20 | H18 | 120.6° | 120.1° |
| C19 | C23 | C22 | 118.5° | 119.9° |
| C19 | C23 | C24 | 120.2° | 119.7° |
| C23 | C19 | H17 | 119.9° | 120.9° |
| C20 | C21 | O6 | 120.4° | 119.8° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C21 | C20 | H18 | 120.6° | 120.2° |
| O6 | C21 | C22 | 119.1° | 120.2° |
| C21 | O6 | H19 | 109.5° | 114.0° |
| C21 | C22 | C23 | 121.1° | 120.2° |
| C21 | C22 | H20 | 119.4° | 119.9° |
| C22 | C23 | C24 | 121.3° | 120.4° |
| C23 | C22 | H20 | 119.4° | 119.9° |
| C23 | C24 | C25 | 111.7° | 111.0° |
| C23 | C24 | H16 | 108.4° | 107.1° |
| C24 | C25 | O7 | 121.8° | 115.4° |
| C25 | C24 | H16 | 108.1° | 109.5° |
| C24 | C25 | N4 | 118.4° | 130.6° |
| O7 | C25 | N4 | 119.7° | 113.9° |
| H15 | N3 | C17 | 115.1° | 118.4° |
| C26 | N4 | H21 | 107.5° | 116.3° |
| N4 | C26 | C27 | 110.2° | 113.9° |
| N4 | C26 | C28 | 109.0° | 113.6° |
| N4 | C26 | H22 | 108.6° | 106.6° |
| C26 | N4 | C25 | 145.1° | 127.9° |
| H21 | N4 | C25 | 107.5° | 115.7° |
| C27 | C26 | C28 | 112.0° | 109.7° |
| C27 | C26 | H22 | 108.3° | 106.2° |
| C26 | C27 | O8 | 120.1° | 118.7° |
| C26 | C27 | N5 | 127.2° | 122.7° |
| C28 | C26 | H22 | 108.7° | 106.2° |
| C26 | C28 | C29 | 121.7° | 121.2° |
| C26 | C28 | C33 | 121.1° | 120.5° |
| O8 | C27 | N5 | 111.0° | 118.6° |
| C29 | C28 | C33 | 117.2° | 118.2° |
| C28 | C29 | C30 | 122.5° | 120.9° |
| C28 | C29 | H23 | 118.7° | 119.5° |
| C28 | C33 | C32 | 122.2° | 120.3° |
| C28 | C33 | H25 | 118.9° | 120.0° |
| C30 | C29 | H23 | 118.8° | 119.5° |
| C29 | C30 | C31 | 119.2° | 121.2° |
| C29 | C30 | O3 | 120.2° | 115.2° |
| C30 | C31 | O9 | 120.7° | 121.3° |
| C30 | C31 | C32 | 119.4° | 117.5° |
| C31 | C30 | O3 | 118.5° | 123.7° |
| O9 | C31 | C32 | 119.9° | 121.2° |
| C31 | O9 | H24 | 109.5° | 114.0° |
| C31 | C32 | C33 | 119.4° | 121.9° |
| C31 | C32 | O12 | 124.7° | 121.8° |
| C32 | C33 | H25 | 118.9° | 119.7° |
| C33 | C32 | O12 | 115.9° | 116.3° |
| CL2 | C38 | C39 | 123.3° | 119.8° |
| CL2 | C38 | C37 | 115.6° | 120.0° |
| O11 | C39 | C38 | 122.5° | 118.5° |
| O11 | C39 | C40 | 118.4° | 121.0° |
| C39 | O11 | H29 | 109.5° | 114.0° |
| C39 | C38 | C37 | 121.1° | 120.2° |
| C38 | C39 | C40 | 119.0° | 120.5° |
| C38 | C37 | C36 | 119.5° | 119.6° |
| C38 | C37 | H28 | 120.3° | 120.0° |
| C39 | C40 | C41 | 120.1° | 118.5° |
| C39 | C40 | C52 | 131.5° | 119.4° |
| C37 | C36 | C41 | 120.5° | 120.1° |
| C37 | C36 | C34 | 119.8° | 120.1° |
| C36 | C37 | H28 | 120.3° | 120.3° |
| C40 | C41 | C36 | 119.8° | 120.6° |
| C40 | C41 | H30 | 120.1° | 119.7° |
| C41 | C40 | C52 | 107.4° | 122.0° |
| C41 | C36 | C34 | 119.7° | 119.7° |
| C36 | C41 | H30 | 120.1° | 119.7° |
| C36 | C34 | N5 | 113.2° | 113.9° |
| C36 | C34 | C35 | 106.7° | 101.9° |
| C36 | C34 | H27 | 106.7° | 110.5° |
| N5 | C34 | C35 | 116.6° | 108.2° |
| C34 | N5 | H26 | 114.2° | 118.4° |
| N5 | C34 | H27 | 107.0° | 112.6° |
| C34 | N5 | C27 | 131.5° | 124.0° |
| O10 | C35 | C34 | 123.7° | 119.9° |
| O10 | C35 | N6 | 120.6° | 124.1° |
| C35 | C34 | H27 | 106.1° | 109.1° |
| C34 | C35 | N6 | 115.7° | 116.0° |
| H26 | N5 | C27 | 114.3° | 117.6° |
| N6 | C42 | C50 | 113.8° | 108.8° |
| N6 | C42 | C49 | 112.3° | 112.4° |
| C42 | N6 | H31 | 111.7° | 116.7° |
| N6 | C42 | H32 | 104.8° | 108.7° |
| C42 | N6 | C35 | 136.7° | 126.6° |
| O12 | C45 | C43 | 121.8° | 117.1° |
| O12 | C45 | C44 | 118.6° | 122.9° |
| C45 | O12 | C32 | 119.7° | 105.7° |
| C43 | C45 | C44 | 119.6° | 120.0° |
| C45 | C43 | C47 | 119.0° | 120.1° |
| C45 | C43 | H33 | 120.5° | 120.3° |
| C45 | C44 | C48 | 119.0° | 119.4° |
| C45 | C44 | CL3 | 118.3° | 120.1° |
| C43 | C47 | C46 | 121.9° | 120.0° |
| C47 | C43 | H33 | 120.5° | 119.6° |
| C43 | C47 | H34 | 119.1° | 119.4° |
| C47 | C46 | C48 | 120.6° | 119.7° |
| C47 | C46 | C49 | 121.0° | 120.1° |
| C46 | C47 | H34 | 119.1° | 120.7° |
| C48 | C46 | C49 | 118.4° | 120.2° |
| C46 | C48 | C44 | 119.9° | 120.5° |
| C46 | C48 | H35 | 120.0° | 119.5° |
| C46 | C49 | C42 | 104.4° | 109.7° |
| C46 | C49 | O14 | 113.7° | 109.5° |
| C46 | C49 | H36 | 109.8° | 108.6° |
| C48 | C44 | CL3 | 122.7° | 120.5° |
| C44 | C48 | H35 | 120.0° | 120.0° |
| O13 | C50 | C42 | 119.0° | 116.7° |
| O13 | C50 | N7 | 105.9° | 122.4° |
| C50 | C42 | C49 | 115.8° | 111.4° |
| C50 | C42 | H32 | 104.4° | 107.9° |
| C42 | C50 | N7 | 122.8° | 120.8° |
| C42 | C49 | O14 | 108.7° | 110.3° |
| C49 | C42 | H32 | 104.3° | 107.5° |
| C42 | C49 | H36 | 109.3° | 109.5° |
| O14 | C49 | H36 | 110.7° | 109.3° |
| C49 | O14 | H37 | 109.5° | 114.0° |
| H31 | N6 | C35 | 111.6° | 116.7° |
| N7 | C57 | C56 | 114.4° | 122.7° |
| N7 | C57 | C58 | 109.7° | 110.0° |
| C57 | N7 | H38 | 112.3° | 118.5° |
| N7 | C57 | H39 | 105.3° | 104.8° |
| C57 | N7 | C50 | 135.3° | 123.8° |
| O15 | C51 | C52 | 120.6° | 120.4° |
| O15 | C51 | C53 | 119.1° | 117.5° |
| C51 | O15 | H40 | 109.5° | 114.0° |
| C52 | C51 | C53 | 120.3° | 122.2° |
| C51 | C52 | C56 | 121.2° | 118.7° |
| C51 | C52 | C40 | 118.4° | 115.1° |
| C51 | C53 | C54 | 119.4° | 119.3° |
| C51 | C53 | H41 | 120.3° | 120.2° |
| C52 | C56 | C55 | 117.6° | 118.0° |
| C52 | C56 | C57 | 119.1° | 129.3° |
| C56 | C52 | C40 | 118.7° | 126.2° |
| C53 | C54 | O16 | 119.3° | 120.5° |
| C53 | C54 | C55 | 120.4° | 119.1° |
| C54 | C53 | H41 | 120.3° | 120.4° |
| O16 | C54 | C55 | 120.3° | 120.5° |
| C54 | O16 | H42 | 109.5° | 114.0° |
| C54 | C55 | C56 | 121.2° | 122.7° |
| C54 | C55 | H43 | 119.4° | 117.6° |
| C55 | C56 | C57 | 123.3° | 112.7° |
| C56 | C55 | H43 | 119.4° | 119.7° |
| C56 | C57 | C58 | 116.4° | 108.9° |
| C56 | C57 | H39 | 105.0° | 104.1° |
| C57 | C58 | O17 | 117.2° | 120.0° |
| C57 | C58 | O18 | 121.1° | 120.0° |
| C58 | C57 | H39 | 104.8° | 104.6° |
| O17 | C58 | O18 | 121.7° | 120.0° |
| C58 | O18 | H44 | 109.5° | 117.0° |
| H38 | N7 | C50 | 112.3° | 117.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 126.0° | 120.5° |
| N1 | C1 | C2 | H3 | 118.3° | 119.5° |
| N1 | C1 | C3 | H3 | 119.8° | 119.4° |
| N1 | C1 | C2 | O1 | 39.6° | 0.5° |
| N1 | C1 | C3 | C4 | 150.0° | 117.3° |
| N1 | C1 | C3 | C8 | 30.9° | 62.8° |
| N1 | C1 | C2 | N2 | 159.3° | 179.5° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 58.1° | 178.5° |
| H1 | N1 | C1 | H3 | 61.7° | 59.3° |
| H2 | N1 | C1 | C2 | 60.0° | 176.1° |
| H2 | N1 | C1 | C3 | 62.0° | 54.6° |
| H2 | N1 | C1 | H3 | 178.2° | 64.7° |
| C2 | C1 | C3 | H3 | 115.7° | 120.1° |
| C1 | C2 | O1 | N2 | 159.3° | 179.9° |
| C2 | C1 | C3 | C4 | 85.4° | 3.2° |
| C2 | C1 | C3 | C8 | 93.6° | 176.7° |
| C1 | C2 | N2 | C16 | 166.5° | 173.7° |
| C1 | C2 | N2 | H14 | 13.5° | 6.3° |
| C3 | C1 | C2 | O1 | 86.4° | 121.1° |
| C1 | C3 | C4 | C8 | 179.1° | 179.9° |
| C1 | C3 | C4 | C5 | 179.4° | 179.5° |
| C1 | C3 | C4 | H4 | 0.7° | 1.0° |
| C1 | C3 | C8 | C7 | 179.7° | 179.7° |
| C1 | C3 | C8 | H7 | 0.4° | 0.6° |
| C3 | C1 | C2 | N2 | 74.7° | 59.0° |
| H3 | C1 | C2 | O1 | 157.9° | 118.9° |
| H3 | C1 | C3 | C4 | 30.2° | 123.3° |
| H3 | C1 | C3 | C8 | 150.7° | 56.6° |
| H3 | C1 | C2 | N2 | 41.0° | 61.0° |
| O1 | C2 | N2 | C16 | 6.5° | 6.2° |
| O1 | C2 | N2 | H14 | 173.5° | 173.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 0.3° | 1.0° |
| C4 | C3 | C8 | C7 | 0.6° | 0.4° |
| C4 | C3 | C8 | H7 | 179.4° | 179.3° |
| C3 | C4 | C5 | O5 | 161.2° | 178.5° |
| C8 | C3 | C4 | C5 | 0.3° | 0.4° |
| C8 | C3 | C4 | H4 | 179.8° | 179.1° |
| C3 | C8 | C7 | C6 | 0.4° | 0.6° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 179.6° | 179.3° |
| C4 | C5 | C6 | O5 | 165.6° | 179.5° |
| C4 | C5 | C6 | O2 | 180.0° | 179.4° |
| C4 | C5 | C6 | C7 | 0.5° | 0.8° |
| C4 | C5 | O5 | C18 | 59.8° | 35.5° |
| H4 | C4 | C5 | C6 | 179.6° | 178.5° |
| H4 | C4 | C5 | O5 | 18.8° | 2.0° |
| C5 | C6 | O2 | C7 | 179.5° | 179.8° |
| C5 | C6 | O2 | H5 | 180.0° | 90.1° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 179.8° | 179.9° |
| C6 | C5 | O5 | C18 | 137.3° | 145.0° |
| O2 | C6 | C7 | C8 | 179.6° | 179.8° |
| O2 | C6 | C7 | H6 | 0.4° | 0.3° |
| O2 | C6 | C5 | O5 | 14.3° | 1.1° |
| C7 | C6 | O2 | H5 | 0.5° | 90.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.6° | 179.1° |
| C7 | C6 | C5 | O5 | 166.2° | 178.8° |
| H6 | C7 | C8 | H7 | 0.4° | 1.0° |
| O3 | C9 | C10 | C12 | 179.0° | 179.0° |
| O3 | C9 | C10 | C11 | 179.9° | 173.4° |
| O3 | C9 | C10 | CL1 | 1.2° | 6.3° |
| O3 | C9 | C12 | C13 | 178.8° | 172.6° |
| O3 | C9 | C12 | H8 | 1.2° | 7.7° |
| C9 | O3 | C30 | C29 | 50.3° | 44.1° |
| C9 | O3 | C30 | C31 | 146.4° | 135.0° |
| C9 | C10 | C11 | CL1 | 178.9° | 179.7° |
| C9 | C10 | C11 | C14 | 1.3° | 0.1° |
| C10 | C9 | C12 | C13 | 0.1° | 8.3° |
| C10 | C9 | C12 | H8 | 179.9° | 171.3° |
| C9 | C10 | C11 | H9 | 178.7° | 179.8° |
| C10 | C9 | O3 | C30 | 135.8° | 143.8° |
| C12 | C9 | C10 | C11 | 1.0° | 7.6° |
| C12 | C9 | C10 | CL1 | 179.9° | 172.7° |
| C9 | C12 | C13 | H8 | 180.0° | 179.7° |
| C9 | C12 | C13 | C14 | 0.9° | 1.3° |
| C9 | C12 | C13 | H10 | 179.1° | 179.0° |
| C12 | C9 | O3 | C30 | 43.1° | 37.2° |
| C10 | C11 | C14 | H9 | 180.0° | 179.9° |
| C10 | C11 | C14 | C13 | 0.5° | 7.1° |
| C10 | C11 | C14 | C15 | 177.5° | 169.1° |
| CL1 | C10 | C11 | C14 | 179.8° | 179.6° |
| CL1 | C10 | C11 | H9 | 0.2° | 0.5° |
| C11 | C14 | C13 | C12 | 0.6° | 6.4° |
| C11 | C14 | C13 | C15 | 177.9° | 176.2° |
| C11 | C14 | C15 | C16 | 47.3° | 61.8° |
| C11 | C14 | C13 | H10 | 179.4° | 173.4° |
| C11 | C14 | C15 | H11 | 72.7° | 178.0° |
| C11 | C14 | C15 | H12 | 167.2° | 58.1° |
| C12 | C13 | C14 | H10 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 178.4° | 169.8° |
| C13 | C14 | C15 | C16 | 130.7° | 114.4° |
| C14 | C13 | C12 | H8 | 179.1° | 178.4° |
| C13 | C14 | C11 | H9 | 179.5° | 172.8° |
| C13 | C14 | C15 | H11 | 109.4° | 5.7° |
| C13 | C14 | C15 | H12 | 10.7° | 125.7° |
| C14 | C15 | C16 | H11 | 119.9° | 120.1° |
| C14 | C15 | C16 | H12 | 119.9° | 120.1° |
| C14 | C15 | C16 | C17 | 34.6° | 27.8° |
| C14 | C15 | C16 | N2 | 157.6° | 91.5° |
| C15 | C14 | C11 | H9 | 2.5° | 11.0° |
| C15 | C14 | C13 | H10 | 1.5° | 10.4° |
| C14 | C15 | H11 | H12 | 120.2° | 120.2° |
| C14 | C15 | C16 | H13 | 84.6° | 150.7° |
| C15 | C16 | C17 | N2 | 125.7° | 118.5° |
| C15 | C16 | C17 | H13 | 119.0° | 122.5° |
| C15 | C16 | N2 | H13 | 117.1° | 118.3° |
| C15 | C16 | C17 | O4 | 129.9° | 56.6° |
| C16 | C15 | H11 | H12 | 120.2° | 119.9° |
| C15 | C16 | N2 | H14 | 63.4° | 61.2° |
| C15 | C16 | N2 | C2 | 116.6° | 118.8° |
| C15 | C16 | C17 | N3 | 42.9° | 123.6° |
| C17 | C16 | N2 | H13 | 114.7° | 119.8° |
| C16 | C17 | O4 | N3 | 172.3° | 179.8° |
| C17 | C16 | C15 | H11 | 154.5° | 92.3° |
| C17 | C16 | C15 | H12 | 85.4° | 147.9° |
| C17 | C16 | N2 | H14 | 64.8° | 60.7° |
| C16 | C17 | N3 | C24 | 173.4° | 161.3° |
| C16 | C17 | N3 | H15 | 6.6° | 18.3° |
| C17 | C16 | N2 | C2 | 115.2° | 119.3° |
| N2 | C16 | C17 | O4 | 104.5° | 62.0° |
| N2 | C16 | C15 | H11 | 82.5° | 148.4° |
| N2 | C16 | C15 | H12 | 37.7° | 28.6° |
| C16 | N2 | H14 | C2 | 180.0° | 180.0° |
| N2 | C16 | C17 | N3 | 82.8° | 117.8° |
| O4 | C17 | C16 | H13 | 10.9° | 179.1° |
| O4 | C17 | N3 | C24 | 14.1° | 18.5° |
| O4 | C17 | N3 | H15 | 165.9° | 162.0° |
| H8 | C12 | C13 | H10 | 0.9° | 1.4° |
| H11 | C15 | C16 | H13 | 35.3° | 30.6° |
| H12 | C15 | C16 | H13 | 155.5° | 89.2° |
| H13 | C16 | N2 | H14 | 179.5° | 179.5° |
| H13 | C16 | N2 | C2 | 0.5° | 0.5° |
| H13 | C16 | C17 | N3 | 161.9° | 1.1° |
| N3 | C24 | C23 | C19 | 59.3° | 63.1° |
| N3 | C24 | C23 | C22 | 121.5° | 117.1° |
| N3 | C24 | C23 | C25 | 122.8° | 125.2° |
| N3 | C24 | C23 | H16 | 118.2° | 115.4° |
| N3 | C24 | C25 | H16 | 119.6° | 120.1° |
| N3 | C24 | C25 | O7 | 39.0° | 77.1° |
| C24 | N3 | H15 | C17 | 180.0° | 179.6° |
| N3 | C24 | C25 | N4 | 140.6° | 105.6° |
| O5 | C18 | C19 | C20 | 179.4° | 179.6° |
| O5 | C18 | C19 | C23 | 179.3° | 180.0° |
| O5 | C18 | C20 | C21 | 180.0° | 179.8° |
| O5 | C18 | C19 | H17 | 0.7° | 0.4° |
| O5 | C18 | C20 | H18 | 0.0° | 0.0° |
| C18 | C19 | C23 | H17 | 180.0° | 179.6° |
| C19 | C18 | C20 | C21 | 0.6° | 0.2° |
| C18 | C19 | C23 | C22 | 0.9° | 0.1° |
| C18 | C19 | C23 | C24 | 179.9° | 179.9° |
| C19 | C18 | C20 | H18 | 179.4° | 179.7° |
| C19 | C18 | O5 | C5 | 26.5° | 86.4° |
| C20 | C18 | C19 | C23 | 0.1° | 0.4° |
| C18 | C20 | C21 | H18 | 180.0° | 179.8° |
| C18 | C20 | C21 | O6 | 177.7° | 179.4° |
| C18 | C20 | C21 | C22 | 0.5° | 0.4° |
| C20 | C18 | C19 | H17 | 179.9° | 179.2° |
| C20 | C18 | O5 | C5 | 153.0° | 94.0° |
| C19 | C23 | C22 | C21 | 0.9° | 0.4° |
| C19 | C23 | C22 | C24 | 179.2° | 179.8° |
| C19 | C23 | C24 | C25 | 177.8° | 62.1° |
| C19 | C23 | C24 | H16 | 58.8° | 178.5° |
| C19 | C23 | C22 | H20 | 179.1° | 179.5° |
| C20 | C21 | O6 | C22 | 178.3° | 179.8° |
| C20 | C21 | C22 | C23 | 0.2° | 0.7° |
| C20 | C21 | O6 | H19 | 180.0° | 90.0° |
| C20 | C21 | C22 | H20 | 179.8° | 179.2° |
| O6 | C21 | C22 | C23 | 178.5° | 179.1° |
| O6 | C21 | C20 | H18 | 2.3° | 0.4° |
| O6 | C21 | C22 | H20 | 1.5° | 1.0° |
| C21 | C22 | C23 | H20 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 179.9° | 179.3° |
| C22 | C21 | C20 | H18 | 179.4° | 179.8° |
| C22 | C21 | O6 | H19 | 1.7° | 89.7° |
| C22 | C23 | C24 | C25 | 1.4° | 117.7° |
| C22 | C23 | C24 | H16 | 120.3° | 1.8° |
| C22 | C23 | C19 | H17 | 179.1° | 179.5° |
| C23 | C24 | C25 | H16 | 119.2° | 118.0° |
| C23 | C24 | C25 | O7 | 82.2° | 44.8° |
| C23 | C24 | N3 | H15 | 77.0° | 108.3° |
| C24 | C23 | C19 | H17 | 0.1° | 0.3° |
| C24 | C23 | C22 | H20 | 0.1° | 0.8° |
| C23 | C24 | N3 | C17 | 103.0° | 71.3° |
| C23 | C24 | C25 | N4 | 98.2° | 132.5° |
| C24 | C25 | O7 | N4 | 179.6° | 177.8° |
| C25 | C24 | N3 | H15 | 46.2° | 128.1° |
| C24 | C25 | N4 | C26 | 178.8° | 89.3° |
| C24 | C25 | N4 | H21 | 1.2° | 90.0° |
| C25 | C24 | N3 | C17 | 133.8° | 52.3° |
| O7 | C25 | C24 | H16 | 158.6° | 162.8° |
| O7 | C25 | N4 | C26 | 0.8° | 93.3° |
| O7 | C25 | N4 | H21 | 179.2° | 87.3° |
| H15 | N3 | C24 | H16 | 165.2° | 6.9° |
| H16 | C24 | N3 | C17 | 14.8° | 173.5° |
| H16 | C24 | C25 | N4 | 21.0° | 14.5° |
| C26 | N4 | H21 | C25 | 180.0° | 179.4° |
| N4 | C26 | C27 | C28 | 121.5° | 128.6° |
| N4 | C26 | C27 | H22 | 118.7° | 117.0° |
| N4 | C26 | C28 | H22 | 118.2° | 116.9° |
| N4 | C26 | C27 | O8 | 31.1° | 64.8° |
| N4 | C26 | C28 | C29 | 16.8° | 43.5° |
| N4 | C26 | C28 | C33 | 164.5° | 137.0° |
| N4 | C26 | C27 | N5 | 132.5° | 114.2° |
| H21 | N4 | C26 | C27 | 113.7° | 28.8° |
| H21 | N4 | C26 | C28 | 123.1° | 97.8° |
| H21 | N4 | C26 | H22 | 4.9° | 145.6° |
| C27 | C26 | C28 | H22 | 119.6° | 114.4° |
| C26 | C27 | O8 | N5 | 166.1° | 179.0° |
| C27 | C26 | C28 | C29 | 139.0° | 172.3° |
| C27 | C26 | C28 | C33 | 42.3° | 8.2° |
| C26 | C27 | N5 | C34 | 145.6° | 146.5° |
| C26 | C27 | N5 | H26 | 34.4° | 33.1° |
| C27 | C26 | N4 | C25 | 66.3° | 150.5° |
| C28 | C26 | C27 | O8 | 90.4° | 63.9° |
| C26 | C28 | C29 | C33 | 178.8° | 179.5° |
| C26 | C28 | C29 | C30 | 179.0° | 177.5° |
| C26 | C28 | C29 | H23 | 1.0° | 2.5° |
| C26 | C28 | C33 | C32 | 179.8° | 178.7° |
| C26 | C28 | C33 | H25 | 0.2° | 1.2° |
| C28 | C26 | N4 | C25 | 56.9° | 82.9° |
| C28 | C26 | C27 | N5 | 106.0° | 117.1° |
| H22 | C26 | C27 | O8 | 149.8° | 178.2° |
| H22 | C26 | C28 | C29 | 101.4° | 73.3° |
| H22 | C26 | C28 | C33 | 77.3° | 106.1° |
| H22 | C26 | N4 | C25 | 175.1° | 33.7° |
| H22 | C26 | C27 | N5 | 13.8° | 2.8° |
| O8 | C27 | N5 | C34 | 49.6° | 34.5° |
| O8 | C27 | N5 | H26 | 130.4° | 145.9° |
| C28 | C29 | C30 | H23 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 1.2° | 3.4° |
| C29 | C28 | C33 | C32 | 1.0° | 0.8° |
| C29 | C28 | C33 | H25 | 179.0° | 179.3° |
| C28 | C29 | C30 | O3 | 162.0° | 175.7° |
| C33 | C28 | C29 | C30 | 0.2° | 2.0° |
| C33 | C28 | C29 | H23 | 179.8° | 178.0° |
| C28 | C33 | C32 | C31 | 0.3° | 1.0° |
| C28 | C33 | C32 | H25 | 180.0° | 179.9° |
| C28 | C33 | C32 | O12 | 179.2° | 176.8° |
| C29 | C30 | C31 | O3 | 163.5° | 179.0° |
| C29 | C30 | C31 | O9 | 178.8° | 177.8° |
| C29 | C30 | C31 | C32 | 1.9° | 3.4° |
| H23 | C29 | C30 | C31 | 178.7° | 176.6° |
| H23 | C29 | C30 | O3 | 18.0° | 4.3° |
| C30 | C31 | O9 | C32 | 179.3° | 178.7° |
| C30 | C31 | O9 | H24 | 180.0° | 90.0° |
| C30 | C31 | C32 | C33 | 1.2° | 2.3° |
| C30 | C31 | C32 | O12 | 177.6° | 175.4° |
| O9 | C31 | C32 | C33 | 179.5° | 179.0° |
| O9 | C31 | C30 | O3 | 17.7° | 3.2° |
| O9 | C31 | C32 | O12 | 1.6° | 3.3° |
| C32 | C31 | O9 | H24 | 0.8° | 88.7° |
| C31 | C32 | C33 | O12 | 179.0° | 177.8° |
| C31 | C32 | C33 | H25 | 179.7° | 179.1° |
| C31 | C32 | O12 | C45 | 154.0° | 126.4° |
| C32 | C31 | C30 | O3 | 161.6° | 175.6° |
| C33 | C32 | O12 | C45 | 27.1° | 51.4° |
| H25 | C33 | C32 | O12 | 0.7° | 3.1° |
| CL2 | C38 | C39 | O11 | 0.5° | 6.6° |
| CL2 | C38 | C39 | C37 | 179.1° | 179.8° |
| CL2 | C38 | C39 | C40 | 179.3° | 176.1° |
| CL2 | C38 | C37 | C36 | 178.5° | 178.3° |
| CL2 | C38 | C37 | H28 | 1.5° | 0.4° |
| O11 | C39 | C38 | C40 | 179.8° | 177.3° |
| O11 | C39 | C38 | C37 | 179.6° | 173.5° |
| O11 | C39 | C40 | C41 | 179.1° | 172.5° |
| O11 | C39 | C40 | C52 | 13.6° | 10.3° |
| C39 | C38 | C37 | C36 | 0.7° | 1.8° |
| C38 | C39 | C40 | C41 | 0.7° | 4.7° |
| C39 | C38 | C37 | H28 | 179.3° | 179.7° |
| C38 | C39 | O11 | H29 | 180.0° | 90.0° |
| C38 | C39 | C40 | C52 | 166.6° | 172.4° |
| C37 | C38 | C39 | C40 | 0.2° | 3.8° |
| C38 | C37 | C36 | H28 | 180.0° | 177.9° |
| C38 | C37 | C36 | C41 | 1.1° | 6.4° |
| C38 | C37 | C36 | C34 | 178.5° | 170.9° |
| C39 | C40 | C41 | C52 | 170.0° | 177.1° |
| C39 | C40 | C41 | C36 | 0.3° | 0.2° |
| C40 | C39 | O11 | H29 | 0.2° | 87.3° |
| C39 | C40 | C41 | H30 | 179.7° | 178.5° |
| C39 | C40 | C52 | C51 | 95.5° | 45.4° |
| C39 | C40 | C52 | C56 | 69.6° | 134.8° |
| C37 | C36 | C41 | C40 | 0.6° | 5.4° |
| C37 | C36 | C41 | C34 | 177.4° | 177.3° |
| C37 | C36 | C34 | N5 | 72.3° | 118.2° |
| C37 | C36 | C34 | C35 | 57.2° | 125.6° |
| C37 | C36 | C34 | H27 | 170.3° | 9.7° |
| C37 | C36 | C41 | H30 | 179.4° | 172.9° |
| C40 | C41 | C36 | H30 | 180.0° | 178.3° |
| C40 | C41 | C36 | C34 | 178.0° | 171.9° |
| C41 | C40 | C52 | C51 | 96.0° | 131.6° |
| C41 | C40 | C52 | C56 | 98.8° | 48.2° |
| C41 | C36 | C34 | N5 | 110.3° | 64.5° |
| C41 | C36 | C34 | C35 | 120.2° | 51.7° |
| C41 | C36 | C34 | H27 | 7.1° | 167.6° |
| C41 | C36 | C37 | H28 | 178.9° | 175.7° |
| C36 | C41 | C40 | C52 | 169.7° | 176.9° |
| C36 | C34 | N5 | C35 | 124.2° | 112.5° |
| C36 | C34 | N5 | H27 | 117.3° | 126.8° |
| C36 | C34 | C35 | O10 | 118.7° | 121.7° |
| C36 | C34 | C35 | H27 | 113.5° | 116.9° |
| C36 | C34 | N5 | H26 | 76.6° | 29.5° |
| C34 | C36 | C37 | H28 | 1.5° | 7.0° |
| C34 | C36 | C41 | H30 | 2.0° | 9.8° |
| C36 | C34 | N5 | C27 | 103.4° | 150.9° |
| C36 | C34 | C35 | N6 | 61.1° | 56.8° |
| N5 | C34 | C35 | O10 | 8.8° | 1.4° |
| N5 | C34 | C35 | H27 | 119.0° | 122.8° |
| C34 | N5 | H26 | C27 | 180.0° | 179.6° |
| N5 | C34 | C35 | N6 | 171.4° | 177.1° |
| O10 | C35 | C34 | N6 | 179.8° | 178.5° |
| O10 | C35 | C34 | H27 | 127.8° | 121.4° |
| O10 | C35 | N6 | C42 | 151.5° | 28.1° |
| O10 | C35 | N6 | H31 | 28.5° | 151.8° |
| C35 | C34 | N5 | H26 | 47.6° | 83.0° |
| C34 | C35 | N6 | C42 | 28.6° | 150.4° |
| C34 | C35 | N6 | H31 | 151.3° | 29.7° |
| C35 | C34 | N5 | C27 | 132.4° | 96.5° |
| H26 | N5 | C34 | H27 | 166.1° | 156.3° |
| H27 | C34 | N5 | C27 | 13.9° | 24.1° |
| H27 | C34 | C35 | N6 | 52.4° | 60.1° |
| H30 | C41 | C40 | C52 | 10.3° | 1.4° |
| N6 | C42 | C49 | C46 | 55.7° | 20.4° |
| N6 | C42 | C50 | O13 | 12.5° | 116.5° |
| N6 | C42 | C50 | C49 | 132.3° | 124.5° |
| N6 | C42 | C50 | H32 | 113.7° | 117.8° |
| N6 | C42 | C49 | H32 | 113.0° | 119.6° |
| N6 | C42 | C49 | O14 | 65.9° | 100.2° |
| C42 | N6 | H31 | C35 | 180.0° | 179.9° |
| N6 | C42 | C49 | H36 | 173.2° | 139.5° |
| N6 | C42 | C50 | N7 | 124.4° | 62.1° |
| O12 | C45 | C43 | C44 | 178.5° | 178.9° |
| O12 | C45 | C43 | C47 | 179.1° | 176.6° |
| O12 | C45 | C44 | C48 | 178.7° | 176.0° |
| O12 | C45 | C44 | CL3 | 1.0° | 2.8° |
| O12 | C45 | C43 | H33 | 0.9° | 3.7° |
| C45 | C43 | C47 | H33 | 180.0° | 179.7° |
| C45 | C43 | C47 | C46 | 0.1° | 0.7° |
| C43 | C45 | C44 | C48 | 0.2° | 5.2° |
| C43 | C45 | C44 | CL3 | 179.5° | 176.0° |
| C45 | C43 | C47 | H34 | 179.9° | 179.3° |
| C43 | C45 | O12 | C32 | 114.5° | 45.0° |
| C44 | C45 | C43 | C47 | 0.6° | 4.4° |
| C45 | C44 | C48 | C46 | 0.8° | 0.8° |
| C45 | C44 | C48 | CL3 | 179.7° | 178.8° |
| C44 | C45 | C43 | H33 | 179.4° | 175.3° |
| C45 | C44 | C48 | H35 | 179.2° | 179.6° |
| C44 | C45 | O12 | C32 | 64.0° | 136.1° |
| C43 | C47 | C46 | H34 | 180.0° | 179.9° |
| C43 | C47 | C46 | C48 | 0.9° | 5.0° |
| C43 | C47 | C46 | C49 | 178.1° | 173.4° |
| C47 | C46 | C48 | C49 | 177.3° | 178.4° |
| C47 | C46 | C48 | C44 | 1.3° | 4.2° |
| C47 | C46 | C49 | C42 | 96.0° | 132.7° |
| C47 | C46 | C49 | O14 | 22.3° | 11.5° |
| C46 | C47 | C43 | H33 | 179.9° | 179.6° |
| C47 | C46 | C48 | H35 | 178.7° | 175.4° |
| C47 | C46 | C49 | H36 | 147.0° | 107.7° |
| C46 | C48 | C44 | H35 | 180.0° | 179.6° |
| C46 | C48 | C44 | CL3 | 179.5° | 179.6° |
| C48 | C46 | C49 | C42 | 81.3° | 45.8° |
| C48 | C46 | C49 | O14 | 160.4° | 166.9° |
| C48 | C46 | C47 | H34 | 179.1° | 175.0° |
| C48 | C46 | C49 | H36 | 35.8° | 73.9° |
| C49 | C46 | C48 | C44 | 178.6° | 174.2° |
| C46 | C49 | C42 | C50 | 171.2° | 142.8° |
| C46 | C49 | C42 | O14 | 121.7° | 120.6° |
| C46 | C49 | C42 | H36 | 117.4° | 119.1° |
| C46 | C49 | O14 | H36 | 124.2° | 118.8° |
| C46 | C49 | C42 | H32 | 57.2° | 99.2° |
| C49 | C46 | C47 | H34 | 1.9° | 6.6° |
| C49 | C46 | C48 | H35 | 1.4° | 6.2° |
| C46 | C49 | O14 | H37 | 180.0° | 59.2° |
| CL3 | C44 | C48 | H35 | 0.5° | 0.8° |
| O13 | C50 | C42 | N7 | 136.9° | 178.5° |
| O13 | C50 | C42 | C49 | 119.8° | 119.1° |
| O13 | C50 | C42 | H32 | 126.2° | 1.3° |
| O13 | C50 | N7 | C57 | 5.8° | 15.5° |
| O13 | C50 | N7 | H38 | 174.3° | 165.6° |
| C50 | C42 | C49 | H32 | 114.0° | 118.0° |
| C50 | C42 | C49 | O14 | 67.1° | 22.2° |
| C50 | C42 | N6 | H31 | 56.2° | 108.2° |
| C50 | C42 | C49 | H36 | 53.8° | 98.0° |
| C42 | C50 | N7 | C57 | 135.9° | 166.1° |
| C42 | C50 | N7 | H38 | 44.1° | 12.9° |
| C50 | C42 | N6 | C35 | 123.8° | 71.9° |
| C42 | C49 | O14 | H36 | 120.0° | 120.4° |
| C49 | C42 | N6 | H31 | 77.7° | 128.0° |
| C42 | C49 | O14 | H37 | 64.2° | 179.9° |
| C49 | C42 | N6 | C35 | 102.3° | 51.9° |
| C49 | C42 | C50 | N7 | 103.3° | 62.4° |
| O14 | C49 | C42 | H32 | 178.9° | 140.2° |
| H31 | N6 | C42 | H32 | 169.6° | 9.1° |
| H32 | C42 | C49 | H36 | 60.2° | 20.0° |
| H32 | C42 | N6 | C35 | 10.3° | 170.8° |
| H32 | C42 | C50 | N7 | 10.7° | 179.8° |
| H33 | C43 | C47 | H34 | 0.1° | 0.5° |
| H36 | C49 | O14 | H37 | 55.8° | 59.7° |
| N7 | C57 | C56 | C52 | 72.6° | 1.5° |
| N7 | C57 | C56 | C55 | 108.5° | 177.6° |
| N7 | C57 | C56 | C58 | 129.7° | 130.5° |
| N7 | C57 | C56 | H39 | 114.9° | 118.4° |
| N7 | C57 | C58 | H39 | 112.6° | 112.1° |
| N7 | C57 | C58 | O17 | 70.7° | 6.6° |
| N7 | C57 | C58 | O18 | 108.6° | 173.4° |
| C57 | N7 | H38 | C50 | 180.0° | 179.0° |
| O15 | C51 | C52 | C53 | 180.0° | 179.9° |
| O15 | C51 | C52 | C56 | 179.4° | 177.4° |
| O15 | C51 | C53 | C54 | 179.9° | 177.6° |
| O15 | C51 | C53 | H41 | 0.1° | 2.6° |
| O15 | C51 | C52 | C40 | 15.8° | 2.4° |
| C51 | C52 | C56 | C40 | 164.7° | 179.8° |
| C52 | C51 | C53 | C54 | 0.1° | 2.3° |
| C51 | C52 | C56 | C55 | 0.7° | 0.7° |
| C51 | C52 | C56 | C57 | 179.7° | 178.4° |
| C52 | C51 | O15 | H40 | 180.0° | 90.0° |
| C52 | C51 | C53 | H41 | 179.9° | 177.5° |
| C53 | C51 | C52 | C56 | 0.6° | 2.6° |
| C51 | C53 | C54 | H41 | 180.0° | 179.8° |
| C51 | C53 | C54 | O16 | 180.0° | 179.7° |
| C51 | C53 | C54 | C55 | 0.3° | 0.2° |
| C53 | C51 | O15 | H40 | 0.0° | 90.0° |
| C53 | C51 | C52 | C40 | 164.2° | 177.6° |
| C52 | C56 | C55 | C54 | 0.4° | 1.3° |
| C52 | C56 | C55 | C57 | 178.9° | 179.2° |
| C52 | C56 | C57 | C58 | 157.6° | 129.0° |
| C52 | C56 | C57 | H39 | 42.3° | 119.9° |
| C52 | C56 | C55 | H43 | 179.6° | 176.9° |
| C53 | C54 | O16 | C55 | 179.7° | 179.9° |
| C53 | C54 | C55 | C56 | 0.1° | 1.6° |
| C53 | C54 | O16 | H42 | 180.0° | 90.1° |
| C53 | C54 | C55 | H43 | 179.9° | 176.7° |
| O16 | C54 | C55 | C56 | 179.9° | 178.5° |
| O16 | C54 | C53 | H41 | 0.0° | 0.5° |
| O16 | C54 | C55 | H43 | 0.1° | 3.2° |
| C54 | C55 | C56 | H43 | 180.0° | 178.3° |
| C54 | C55 | C56 | C57 | 179.3° | 179.4° |
| C55 | C54 | C53 | H41 | 179.8° | 179.6° |
| C55 | C54 | O16 | H42 | 0.2° | 90.0° |
| C55 | C56 | C57 | C58 | 21.3° | 51.9° |
| C55 | C56 | C57 | H39 | 136.7° | 59.2° |
| C55 | C56 | C52 | C40 | 164.0° | 179.5° |
| C56 | C57 | C58 | H39 | 115.5° | 110.8° |
| C56 | C57 | C58 | O17 | 157.3° | 143.7° |
| C56 | C57 | C58 | O18 | 23.4° | 36.3° |
| C56 | C57 | N7 | H38 | 35.4° | 87.3° |
| C57 | C56 | C55 | H43 | 0.7° | 2.3° |
| C57 | C56 | C52 | C40 | 15.0° | 1.4° |
| C56 | C57 | N7 | C50 | 144.6° | 93.7° |
| C57 | C58 | O17 | O18 | 179.3° | 179.9° |
| C58 | C57 | N7 | H38 | 97.6° | 142.6° |
| C57 | C58 | O18 | H44 | 179.2° | 179.9° |
| C58 | C57 | N7 | C50 | 82.4° | 36.3° |
| O17 | C58 | C57 | H39 | 41.9° | 105.5° |
| O17 | C58 | O18 | H44 | 0.0° | 0.0° |
| O18 | C58 | C57 | H39 | 138.8° | 74.5° |
| H38 | N7 | C57 | H39 | 150.1° | 30.7° |
| H39 | C57 | N7 | C50 | 29.9° | 148.2° |
