PRD_002342
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.58Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.15Å | 1.10Å | |
| C2 | O1 | doub | 1.24Å | 1.19Å | |
| C3 | C4 | sing | 1.56Å | 1.50Å | |
| C3 | H4 | sing | 1.10Å | 1.10Å | |
| C3 | H5 | sing | 1.07Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.30Å | 1.32Å | Aromatic |
| C5 | H6 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | doub | 1.45Å | 1.37Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.46Å | 1.34Å | Aromatic |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.12Å | 1.08Å | |
| C9 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | H9 | sing | 1.01Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.08Å | |
| N3 | C12 | sing | 1.51Å | 1.45Å | |
| N3 | H11 | sing | 0.92Å | 1.00Å | |
| C12 | C13 | sing | 1.44Å | 1.53Å | |
| C12 | C14 | sing | 1.47Å | 1.52Å | |
| C12 | H12 | sing | 1.05Å | 1.10Å | |
| C13 | O2 | doub | 1.27Å | 1.19Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.19Å | |
| C15 | N4 | sing | 1.35Å | 1.45Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C21 | N6 | sing | 1.35Å | 1.32Å | Aromatic |
| C21 | C18 | doub | 1.32Å | 1.40Å | Aromatic |
| N6 | C19 | sing | 1.38Å | 1.34Å | Aromatic |
| O5 | C20 | sing | 1.44Å | 1.39Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | C22 | sing | 1.49Å | 1.39Å | Aromatic |
| C19 | C26 | doub | 1.45Å | 1.40Å | Aromatic |
| C19 | C22 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.42Å | 1.39Å | Aromatic |
| C20 | C17 | sing | 1.51Å | 1.56Å | |
| C22 | C23 | doub | 1.44Å | 1.40Å | Aromatic |
| C17 | N5 | sing | 1.45Å | 1.43Å | |
| C17 | C16 | sing | 1.44Å | 1.56Å | |
| C25 | C24 | doub | 1.44Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.31Å | 1.37Å | Aromatic |
| C16 | O4 | doub | 1.23Å | 1.18Å | |
| C17 | H17 | sing | 1.06Å | 1.10Å | |
| C20 | H18 | sing | 1.16Å | 1.10Å | |
| C21 | H19 | sing | 1.07Å | 1.08Å | |
| C23 | H20 | sing | 1.07Å | 1.08Å | |
| C24 | H21 | sing | 1.06Å | 1.08Å | |
| C26 | H22 | sing | 1.04Å | 1.08Å | |
| N5 | H23 | sing | 0.96Å | 1.00Å | |
| N6 | H24 | sing | 1.00Å | 1.00Å | |
| N7 | C27 | sing | 1.49Å | 1.50Å | |
| N7 | H25 | sing | 0.99Å | 1.00Å | |
| C27 | C28 | sing | 1.42Å | 1.54Å | |
| C27 | C29 | sing | 1.54Å | 1.50Å | |
| C27 | H26 | sing | 1.08Å | 1.10Å | |
| C28 | O6 | doub | 1.20Å | 1.18Å | |
| C29 | O7 | sing | 1.43Å | 1.40Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H27 | sing | 1.09Å | 1.10Å | |
| O7 | H28 | sing | 0.97Å | 0.95Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| N8 | C31 | sing | 1.47Å | 1.48Å | |
| N8 | H32 | sing | 0.99Å | 1.00Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | C33 | sing | 1.54Å | 1.56Å | |
| C31 | H33 | sing | 1.14Å | 1.10Å | |
| C32 | O8 | doub | 1.21Å | 1.18Å | |
| C33 | C34 | sing | 1.50Å | 1.53Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C36 | N9 | sing | 1.47Å | 1.46Å | |
| C36 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | H40 | sing | 1.09Å | 1.10Å | |
| N9 | H41 | sing | 1.01Å | 1.00Å | |
| N9 | H42 | sing | 1.01Å | 1.00Å | |
| N9 | H43 | sing | 1.01Å | 1.00Å | |
| N10 | C37 | sing | 1.47Å | 1.47Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.51Å | 1.51Å | |
| C37 | C39 | sing | 1.53Å | 1.53Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C38 | O9 | doub | 1.21Å | 1.18Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C39 | H46 | sing | 1.09Å | 1.10Å | |
| C39 | H47 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C40 | H48 | sing | 1.09Å | 1.10Å | |
| C40 | H49 | sing | 1.09Å | 1.10Å | |
| C41 | N11 | sing | 1.46Å | 1.46Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| N11 | C42 | sing | 1.37Å | 1.46Å | |
| N11 | H52 | sing | 0.97Å | 1.00Å | |
| C42 | N12 | sing | 1.33Å | 1.24Å | |
| C42 | N13 | doub | 1.33Å | 1.25Å | |
| N12 | H53 | sing | 0.97Å | 1.00Å | |
| N12 | H54 | sing | 0.97Å | 1.00Å | |
| N13 | H55 | sing | 0.97Å | 1.00Å | |
| N13 | H56 | sing | 0.97Å | 1.00Å | |
| N14 | C43 | sing | 1.46Å | 1.46Å | |
| N14 | H57 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.53Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | H58 | sing | 1.09Å | 1.10Å | |
| C44 | O10 | doub | 1.21Å | 1.26Å | |
| C44 | O11 | sing | 1.34Å | 1.26Å | |
| C45 | C46 | sing | 1.51Å | 1.54Å | |
| C45 | H59 | sing | 1.09Å | 1.10Å | |
| C45 | H60 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | C48 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | C49 | sing | 1.38Å | 1.39Å | Aromatic |
| C47 | H61 | sing | 1.08Å | 1.08Å | |
| C48 | C50 | doub | 1.38Å | 1.39Å | Aromatic |
| C48 | H62 | sing | 1.08Å | 1.08Å | |
| C49 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C49 | H63 | sing | 1.08Å | 1.08Å | |
| C50 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| C50 | H64 | sing | 1.08Å | 1.08Å | |
| C51 | H65 | sing | 1.08Å | 1.08Å | |
| O11 | H66 | sing | 0.97Å | 0.95Å | |
| C2 | N3 | sing | 1.34Å | 1.47Å | |
| C9 | O5 | sing | 1.36Å | 1.40Å | |
| C13 | N5 | sing | 1.43Å | 1.44Å | |
| C16 | N7 | sing | 1.38Å | 1.49Å | |
| C25 | C33 | sing | 1.45Å | 1.51Å | |
| C28 | N8 | sing | 1.35Å | 1.49Å | |
| C32 | N10 | sing | 1.35Å | 1.49Å | |
| C38 | N14 | sing | 1.35Å | 1.46Å |
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° | 110.9° |
| N1 | C1 | C2 | 109.6° | 112.7° |
| N1 | C1 | C3 | 111.4° | 111.9° |
| N1 | C1 | H3 | 110.1° | 110.4° |
| H1 | N1 | H2 | 109.5° | 110.9° |
| C2 | C1 | C3 | 107.9° | 108.6° |
| C2 | C1 | H3 | 108.8° | 103.9° |
| C1 | C2 | O1 | 119.9° | 115.1° |
| C1 | C2 | N3 | 119.9° | 121.4° |
| C3 | C1 | H3 | 108.9° | 109.0° |
| C1 | C3 | C4 | 110.6° | 109.9° |
| C1 | C3 | H4 | 109.2° | 107.8° |
| C1 | C3 | H5 | 109.2° | 112.1° |
| O1 | C2 | N3 | 120.1° | 123.5° |
| C4 | C3 | H4 | 109.2° | 106.6° |
| C4 | C3 | H5 | 109.2° | 111.6° |
| C3 | C4 | C5 | 130.6° | 123.9° |
| C3 | C4 | C6 | 123.7° | 125.4° |
| H4 | C3 | H5 | 109.4° | 108.7° |
| C5 | C4 | C6 | 105.7° | 110.5° |
| C4 | C5 | N2 | 108.5° | 108.2° |
| C4 | C5 | H6 | 125.7° | 122.6° |
| C4 | C6 | C7 | 108.1° | 105.8° |
| C4 | C6 | C8 | 129.9° | 140.4° |
| N2 | C5 | H6 | 125.8° | 128.6° |
| C5 | N2 | C7 | 110.2° | 112.0° |
| C5 | N2 | H7 | 124.9° | 123.9° |
| C7 | C6 | C8 | 122.0° | 113.8° |
| C6 | C7 | N2 | 107.6° | 103.1° |
| C6 | C7 | C9 | 118.6° | 122.6° |
| C6 | C8 | C10 | 119.6° | 124.0° |
| C6 | C8 | H8 | 120.2° | 117.8° |
| C7 | N2 | H7 | 124.9° | 123.4° |
| N2 | C7 | C9 | 133.8° | 134.2° |
| C7 | C9 | C11 | 119.5° | 118.9° |
| C7 | C9 | O5 | 119.9° | 117.2° |
| C10 | C8 | H8 | 120.2° | 117.6° |
| C8 | C10 | C11 | 119.2° | 119.0° |
| C8 | C10 | H9 | 120.4° | 120.5° |
| C9 | C11 | C10 | 121.1° | 121.3° |
| C9 | C11 | H10 | 119.4° | 120.5° |
| C11 | C9 | O5 | 120.6° | 123.8° |
| C11 | C10 | H9 | 120.5° | 120.2° |
| C10 | C11 | H10 | 119.4° | 117.7° |
| C12 | N3 | H11 | 120.2° | 122.3° |
| N3 | C12 | C13 | 108.0° | 107.6° |
| N3 | C12 | C14 | 112.8° | 106.3° |
| N3 | C12 | H12 | 110.1° | 106.7° |
| C12 | N3 | C2 | 119.5° | 118.4° |
| H11 | N3 | C2 | 120.3° | 119.2° |
| C13 | C12 | C14 | 107.6° | 110.4° |
| C13 | C12 | H12 | 109.0° | 113.3° |
| C12 | C13 | O2 | 119.5° | 122.5° |
| C12 | C13 | N5 | 120.8° | 122.0° |
| C14 | C12 | H12 | 109.1° | 112.1° |
| C12 | C14 | C15 | 115.8° | 109.5° |
| C12 | C14 | H13 | 107.9° | 109.5° |
| C12 | C14 | H14 | 107.9° | 109.5° |
| O2 | C13 | N5 | 119.7° | 115.5° |
| C15 | C14 | H13 | 107.8° | 109.4° |
| C15 | C14 | H14 | 107.9° | 109.5° |
| C14 | C15 | O3 | 120.1° | 120.0° |
| C14 | C15 | N4 | 119.8° | 120.0° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| O3 | C15 | N4 | 120.1° | 120.0° |
| C15 | N4 | H15 | 120.0° | 120.0° |
| C15 | N4 | H16 | 120.0° | 120.0° |
| H15 | N4 | H16 | 120.0° | 120.0° |
| N6 | C21 | C18 | 108.7° | 112.7° |
| C21 | N6 | C19 | 109.2° | 107.1° |
| N6 | C21 | H19 | 125.6° | 123.4° |
| C21 | N6 | H24 | 125.4° | 125.0° |
| C21 | C18 | C20 | 127.6° | 130.8° |
| C21 | C18 | C22 | 106.2° | 105.3° |
| C18 | C21 | H19 | 125.6° | 123.3° |
| N6 | C19 | C26 | 131.7° | 129.6° |
| N6 | C19 | C22 | 109.3° | 108.9° |
| C19 | N6 | H24 | 125.4° | 127.5° |
| O5 | C20 | C18 | 110.0° | 106.4° |
| O5 | C20 | C17 | 114.0° | 116.8° |
| O5 | C20 | H18 | 112.5° | 107.3° |
| C20 | O5 | C9 | 117.2° | 120.0° |
| C20 | C18 | C22 | 126.1° | 123.9° |
| C18 | C20 | C17 | 99.4° | 111.6° |
| C18 | C20 | H18 | 110.3° | 104.2° |
| C18 | C22 | C19 | 106.5° | 104.7° |
| C18 | C22 | C23 | 131.5° | 136.9° |
| C26 | C19 | C22 | 119.0° | 121.4° |
| C19 | C26 | C25 | 119.0° | 117.8° |
| C19 | C26 | H22 | 120.5° | 120.1° |
| C19 | C22 | C23 | 122.0° | 118.0° |
| C26 | C25 | C24 | 121.3° | 117.1° |
| C25 | C26 | H22 | 120.5° | 121.5° |
| C26 | C25 | C33 | 118.7° | 118.8° |
| C20 | C17 | N5 | 113.9° | 108.1° |
| C20 | C17 | C16 | 113.6° | 110.6° |
| C20 | C17 | H17 | 107.5° | 111.1° |
| C17 | C20 | H18 | 109.9° | 109.7° |
| C22 | C23 | C24 | 119.2° | 118.9° |
| C22 | C23 | H20 | 120.4° | 120.7° |
| N5 | C17 | C16 | 104.9° | 106.0° |
| N5 | C17 | H17 | 109.2° | 108.4° |
| C17 | N5 | H23 | 120.7° | 129.1° |
| C17 | N5 | C13 | 118.5° | 117.5° |
| C17 | C16 | O4 | 118.7° | 122.5° |
| C16 | C17 | H17 | 107.5° | 112.4° |
| C17 | C16 | N7 | 122.6° | 123.6° |
| C25 | C24 | C23 | 119.4° | 123.8° |
| C25 | C24 | H21 | 120.3° | 116.7° |
| C24 | C25 | C33 | 119.8° | 124.1° |
| C24 | C23 | H20 | 120.4° | 119.8° |
| C23 | C24 | H21 | 120.3° | 118.6° |
| O4 | C16 | N7 | 118.7° | 113.8° |
| H23 | N5 | C13 | 120.8° | 113.3° |
| C27 | N7 | H25 | 118.5° | 112.8° |
| N7 | C27 | C28 | 106.3° | 111.8° |
| N7 | C27 | C29 | 111.9° | 107.3° |
| N7 | C27 | H26 | 108.6° | 106.2° |
| C27 | N7 | C16 | 123.0° | 129.7° |
| H25 | N7 | C16 | 118.5° | 117.5° |
| C28 | C27 | C29 | 113.2° | 112.9° |
| C28 | C27 | H26 | 108.1° | 110.5° |
| C27 | C28 | O6 | 119.3° | 116.1° |
| C27 | C28 | N8 | 121.1° | 127.2° |
| C29 | C27 | H26 | 108.6° | 107.7° |
| C27 | C29 | O7 | 109.1° | 109.5° |
| C27 | C29 | C30 | 108.8° | 109.5° |
| C27 | C29 | H27 | 109.8° | 109.4° |
| O6 | C28 | N8 | 119.5° | 116.7° |
| O7 | C29 | C30 | 108.6° | 109.5° |
| O7 | C29 | H27 | 111.2° | 109.5° |
| C29 | O7 | H28 | 109.5° | 114.0° |
| C30 | C29 | H27 | 109.3° | 109.5° |
| C29 | C30 | H29 | 109.5° | 109.5° |
| C29 | C30 | H30 | 109.5° | 109.5° |
| C29 | C30 | H31 | 109.5° | 109.5° |
| H29 | C30 | H30 | 109.4° | 109.5° |
| H29 | C30 | H31 | 109.5° | 109.4° |
| H30 | C30 | H31 | 109.5° | 109.4° |
| C31 | N8 | H32 | 117.5° | 116.5° |
| N8 | C31 | C32 | 109.0° | 111.4° |
| N8 | C31 | C33 | 108.3° | 110.8° |
| N8 | C31 | H33 | 109.5° | 108.2° |
| C31 | N8 | C28 | 124.9° | 128.5° |
| H32 | N8 | C28 | 117.5° | 115.0° |
| C32 | C31 | C33 | 112.9° | 107.7° |
| C32 | C31 | H33 | 108.8° | 106.6° |
| C31 | C32 | O8 | 120.3° | 120.0° |
| C31 | C32 | N10 | 119.1° | 120.0° |
| C33 | C31 | H33 | 108.4° | 112.1° |
| C31 | C33 | C34 | 113.1° | 105.9° |
| C31 | C33 | H34 | 109.9° | 109.5° |
| C31 | C33 | C25 | 98.8° | 107.4° |
| O8 | C32 | N10 | 120.6° | 120.0° |
| C34 | C33 | H34 | 110.3° | 110.4° |
| C33 | C34 | C35 | 111.1° | 109.5° |
| C33 | C34 | H35 | 109.1° | 109.5° |
| C33 | C34 | H36 | 109.1° | 109.4° |
| C34 | C33 | C25 | 113.8° | 109.1° |
| H34 | C33 | C25 | 110.5° | 114.2° |
| C35 | C34 | H35 | 109.1° | 109.5° |
| C35 | C34 | H36 | 109.1° | 109.5° |
| C34 | C35 | C36 | 113.1° | 109.5° |
| C34 | C35 | H37 | 108.6° | 109.5° |
| C34 | C35 | H38 | 108.6° | 109.5° |
| H35 | C34 | H36 | 109.5° | 109.5° |
| C36 | C35 | H37 | 108.6° | 109.5° |
| C36 | C35 | H38 | 108.6° | 109.5° |
| C35 | C36 | N9 | 110.6° | 109.5° |
| C35 | C36 | H39 | 109.2° | 109.5° |
| C35 | C36 | H40 | 109.2° | 109.5° |
| H37 | C35 | H38 | 109.4° | 109.5° |
| N9 | C36 | H39 | 109.2° | 109.5° |
| N9 | C36 | H40 | 109.2° | 109.5° |
| C36 | N9 | H41 | 109.5° | 109.5° |
| C36 | N9 | H42 | 109.4° | 109.5° |
| C36 | N9 | H43 | 109.5° | 109.5° |
| H39 | C36 | H40 | 109.5° | 109.5° |
| H41 | N9 | H42 | 109.5° | 109.4° |
| H41 | N9 | H43 | 109.4° | 109.5° |
| H42 | N9 | H43 | 109.5° | 109.5° |
| C37 | N10 | H44 | 119.9° | 120.0° |
| N10 | C37 | C38 | 110.0° | 109.5° |
| N10 | C37 | C39 | 109.6° | 109.4° |
| N10 | C37 | H45 | 109.5° | 109.5° |
| C37 | N10 | C32 | 120.2° | 120.0° |
| H44 | N10 | C32 | 119.9° | 120.1° |
| C38 | C37 | C39 | 110.1° | 109.5° |
| C38 | C37 | H45 | 109.0° | 109.5° |
| C37 | C38 | O9 | 120.3° | 120.0° |
| C37 | C38 | N14 | 119.3° | 120.0° |
| C39 | C37 | H45 | 108.7° | 109.5° |
| C37 | C39 | C40 | 111.3° | 109.5° |
| C37 | C39 | H46 | 109.0° | 109.5° |
| C37 | C39 | H47 | 109.0° | 109.4° |
| O9 | C38 | N14 | 120.4° | 120.0° |
| C40 | C39 | H46 | 109.0° | 109.5° |
| C40 | C39 | H47 | 109.0° | 109.5° |
| C39 | C40 | C41 | 113.8° | 109.5° |
| C39 | C40 | H48 | 108.4° | 109.5° |
| C39 | C40 | H49 | 108.4° | 109.5° |
| H46 | C39 | H47 | 109.4° | 109.5° |
| C41 | C40 | H48 | 108.4° | 109.5° |
| C41 | C40 | H49 | 108.4° | 109.5° |
| C40 | C41 | N11 | 109.2° | 109.5° |
| C40 | C41 | H50 | 109.6° | 109.5° |
| C40 | C41 | H51 | 109.6° | 109.5° |
| H48 | C40 | H49 | 109.5° | 109.5° |
| N11 | C41 | H50 | 109.5° | 109.5° |
| N11 | C41 | H51 | 109.5° | 109.5° |
| C41 | N11 | C42 | 121.2° | 120.0° |
| C41 | N11 | H52 | 119.4° | 120.0° |
| H50 | C41 | H51 | 109.5° | 109.4° |
| C42 | N11 | H52 | 119.4° | 120.0° |
| N11 | C42 | N12 | 120.9° | 120.0° |
| N11 | C42 | N13 | 119.5° | 120.0° |
| N12 | C42 | N13 | 119.7° | 120.0° |
| C42 | N12 | H53 | 120.0° | 120.0° |
| C42 | N12 | H54 | 120.0° | 120.0° |
| C42 | N13 | H55 | 120.0° | 120.0° |
| C42 | N13 | H56 | 120.0° | 120.0° |
| H53 | N12 | H54 | 120.0° | 120.1° |
| H55 | N13 | H56 | 120.0° | 120.0° |
| C43 | N14 | H57 | 120.0° | 120.0° |
| N14 | C43 | C44 | 108.6° | 109.5° |
| N14 | C43 | C45 | 110.0° | 109.5° |
| N14 | C43 | H58 | 109.8° | 109.5° |
| C43 | N14 | C38 | 120.0° | 120.0° |
| H57 | N14 | C38 | 120.0° | 120.0° |
| C44 | C43 | C45 | 110.7° | 109.4° |
| C44 | C43 | H58 | 108.8° | 109.5° |
| C43 | C44 | O10 | 120.0° | 120.0° |
| C43 | C44 | O11 | 119.9° | 120.0° |
| C45 | C43 | H58 | 108.9° | 109.5° |
| C43 | C45 | C46 | 114.3° | 109.4° |
| C43 | C45 | H59 | 108.2° | 109.4° |
| C43 | C45 | H60 | 108.3° | 109.5° |
| O10 | C44 | O11 | 120.1° | 120.0° |
| C44 | O11 | H66 | 109.5° | 116.9° |
| C46 | C45 | H59 | 108.3° | 109.4° |
| C46 | C45 | H60 | 108.3° | 109.5° |
| C45 | C46 | C47 | 120.1° | 120.1° |
| C45 | C46 | C48 | 120.1° | 120.0° |
| H59 | C45 | H60 | 109.4° | 109.5° |
| C47 | C46 | C48 | 119.8° | 120.0° |
| C46 | C47 | C49 | 120.1° | 120.0° |
| C46 | C47 | H61 | 119.9° | 120.0° |
| C46 | C48 | C50 | 120.0° | 120.0° |
| C46 | C48 | H62 | 120.0° | 120.0° |
| C49 | C47 | H61 | 119.9° | 120.0° |
| C47 | C49 | C51 | 120.0° | 120.0° |
| C47 | C49 | H63 | 120.0° | 120.0° |
| C50 | C48 | H62 | 120.0° | 120.0° |
| C48 | C50 | C51 | 120.1° | 120.0° |
| C48 | C50 | H64 | 120.0° | 120.0° |
| C51 | C49 | H63 | 120.0° | 120.0° |
| C49 | C51 | C50 | 120.0° | 120.0° |
| C49 | C51 | H65 | 120.0° | 120.0° |
| C51 | C50 | H64 | 120.0° | 120.0° |
| C50 | C51 | H65 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.8° |
| N1 | C1 | C2 | C3 | 121.4° | 124.6° |
| N1 | C1 | C2 | H3 | 120.5° | 119.5° |
| N1 | C1 | C3 | H3 | 121.7° | 122.4° |
| N1 | C1 | C2 | O1 | 33.7° | 30.7° |
| N1 | C1 | C3 | C4 | 155.1° | 146.8° |
| N1 | C1 | C3 | H4 | 84.7° | 97.4° |
| N1 | C1 | C3 | H5 | 34.9° | 22.1° |
| N1 | C1 | C2 | N3 | 147.5° | 149.6° |
| H1 | N1 | C1 | C2 | 180.0° | 59.9° |
| H1 | N1 | C1 | C3 | 60.7° | 177.4° |
| H1 | N1 | C1 | H3 | 60.3° | 55.7° |
| H2 | N1 | C1 | C2 | 60.0° | 63.9° |
| H2 | N1 | C1 | C3 | 179.3° | 58.8° |
| H2 | N1 | C1 | H3 | 59.8° | 179.6° |
| C2 | C1 | C3 | H3 | 118.0° | 112.6° |
| C1 | C2 | O1 | N3 | 178.8° | 179.6° |
| C2 | C1 | C3 | C4 | 34.8° | 21.8° |
| C2 | C1 | C3 | H4 | 155.0° | 137.6° |
| C2 | C1 | C3 | H5 | 85.4° | 102.9° |
| C1 | C2 | N3 | C12 | 178.9° | 169.0° |
| C1 | C2 | N3 | H11 | 1.1° | 7.5° |
| C3 | C1 | C2 | O1 | 87.7° | 93.8° |
| C1 | C3 | C4 | H4 | 120.2° | 116.6° |
| C1 | C3 | C4 | H5 | 120.2° | 125.0° |
| C1 | C3 | H4 | H5 | 119.5° | 121.7° |
| C1 | C3 | C4 | C5 | 84.4° | 80.1° |
| C1 | C3 | C4 | C6 | 94.1° | 94.8° |
| C3 | C1 | C2 | N3 | 91.1° | 85.8° |
| H3 | C1 | C2 | O1 | 154.2° | 150.2° |
| H3 | C1 | C3 | C4 | 83.2° | 90.8° |
| H3 | C1 | C3 | H4 | 37.0° | 25.0° |
| H3 | C1 | C3 | H5 | 156.6° | 144.5° |
| H3 | C1 | C2 | N3 | 27.0° | 30.2° |
| O1 | C2 | N3 | C12 | 0.1° | 10.6° |
| O1 | C2 | N3 | H11 | 179.9° | 172.9° |
| C4 | C3 | H4 | H5 | 119.5° | 120.4° |
| C3 | C4 | C5 | C6 | 178.8° | 175.6° |
| C3 | C4 | C5 | N2 | 179.0° | 179.1° |
| C3 | C4 | C5 | H6 | 0.9° | 7.3° |
| C3 | C4 | C6 | C7 | 179.1° | 176.8° |
| C3 | C4 | C6 | C8 | 0.7° | 1.5° |
| H4 | C3 | C4 | C5 | 35.7° | 163.3° |
| H4 | C3 | C4 | C6 | 145.7° | 21.7° |
| H5 | C3 | C4 | C5 | 155.4° | 44.9° |
| H5 | C3 | C4 | C6 | 26.1° | 140.2° |
| C4 | C5 | N2 | H6 | 180.0° | 171.1° |
| C5 | C4 | C6 | C7 | 0.2° | 1.3° |
| C5 | C4 | C6 | C8 | 179.5° | 177.1° |
| C4 | C5 | N2 | C7 | 0.3° | 7.3° |
| C4 | C5 | N2 | H7 | 179.8° | 177.7° |
| C6 | C4 | C5 | N2 | 0.3° | 5.3° |
| C6 | C4 | C5 | H6 | 179.7° | 177.1° |
| C4 | C6 | C7 | C8 | 179.8° | 178.8° |
| C4 | C6 | C7 | N2 | 0.0° | 2.7° |
| C4 | C6 | C7 | C9 | 179.9° | 178.9° |
| C4 | C6 | C8 | C10 | 180.0° | 175.4° |
| C4 | C6 | C8 | H8 | 0.0° | 4.0° |
| C5 | N2 | C7 | C6 | 0.1° | 6.3° |
| C5 | N2 | C7 | H7 | 180.0° | 170.5° |
| C5 | N2 | C7 | C9 | 179.9° | 178.2° |
| H6 | C5 | N2 | C7 | 179.7° | 178.4° |
| H6 | C5 | N2 | H7 | 0.2° | 11.2° |
| C6 | C7 | N2 | C9 | 180.0° | 175.5° |
| C6 | C7 | N2 | H7 | 179.9° | 176.8° |
| C7 | C6 | C8 | C10 | 0.3° | 6.4° |
| C7 | C6 | C8 | H8 | 179.7° | 177.7° |
| C6 | C7 | C9 | C11 | 0.1° | 2.4° |
| C6 | C7 | C9 | O5 | 179.9° | 179.7° |
| C8 | C6 | C7 | N2 | 179.7° | 178.4° |
| C8 | C6 | C7 | C9 | 0.3° | 2.2° |
| C6 | C8 | C10 | H8 | 180.0° | 171.4° |
| C6 | C8 | C10 | C11 | 0.1° | 5.8° |
| C6 | C8 | C10 | H9 | 179.9° | 179.7° |
| N2 | C7 | C9 | C11 | 179.9° | 172.4° |
| N2 | C7 | C9 | O5 | 0.1° | 4.9° |
| H7 | N2 | C7 | C9 | 0.1° | 7.7° |
| C7 | C9 | C11 | O5 | 180.0° | 177.1° |
| C7 | C9 | C11 | C10 | 0.1° | 3.3° |
| C7 | C9 | C11 | H10 | 179.9° | 175.8° |
| C7 | C9 | O5 | C20 | 110.5° | 104.5° |
| C8 | C10 | C11 | C9 | 0.1° | 0.6° |
| C8 | C10 | C11 | H9 | 180.0° | 174.5° |
| C8 | C10 | C11 | H10 | 179.9° | 172.2° |
| H8 | C8 | C10 | C11 | 179.9° | 177.2° |
| H8 | C8 | C10 | H9 | 0.1° | 8.3° |
| C9 | C11 | C10 | H10 | 180.0° | 172.7° |
| C9 | C11 | C10 | H9 | 179.9° | 175.1° |
| C11 | C9 | O5 | C20 | 69.5° | 78.4° |
| C10 | C11 | C9 | O5 | 179.9° | 179.6° |
| H9 | C10 | C11 | H10 | 0.1° | 2.3° |
| H10 | C11 | C9 | O5 | 0.1° | 7.1° |
| C12 | N3 | H11 | C2 | 180.0° | 176.4° |
| N3 | C12 | C13 | C14 | 122.1° | 115.6° |
| N3 | C12 | C13 | H12 | 119.7° | 117.7° |
| N3 | C12 | C14 | H12 | 122.8° | 116.2° |
| N3 | C12 | C13 | O2 | 65.6° | 70.0° |
| N3 | C12 | C14 | C15 | 173.8° | 174.4° |
| N3 | C12 | C14 | H13 | 52.9° | 54.4° |
| N3 | C12 | C14 | H14 | 65.3° | 65.6° |
| N3 | C12 | C13 | N5 | 114.3° | 107.9° |
| H11 | N3 | C12 | C13 | 48.1° | 22.0° |
| H11 | N3 | C12 | C14 | 70.7° | 96.4° |
| H11 | N3 | C12 | H12 | 167.1° | 143.9° |
| C13 | C12 | C14 | H12 | 118.2° | 127.3° |
| C12 | C13 | O2 | N5 | 179.9° | 178.0° |
| C13 | C12 | C14 | C15 | 67.1° | 69.2° |
| C13 | C12 | C14 | H13 | 172.0° | 170.9° |
| C13 | C12 | C14 | H14 | 53.8° | 50.8° |
| C12 | C13 | N5 | C17 | 179.8° | 179.6° |
| C12 | C13 | N5 | H23 | 0.2° | 2.3° |
| C13 | C12 | N3 | C2 | 131.8° | 154.5° |
| C14 | C12 | C13 | O2 | 56.5° | 45.6° |
| C12 | C14 | C15 | H13 | 120.9° | 120.0° |
| C12 | C14 | C15 | H14 | 120.9° | 120.1° |
| C12 | C14 | H13 | H14 | 117.1° | 120.0° |
| C12 | C14 | C15 | O3 | 97.0° | 5.8° |
| C12 | C14 | C15 | N4 | 82.1° | 174.2° |
| C14 | C12 | N3 | C2 | 109.3° | 87.2° |
| C14 | C12 | C13 | N5 | 123.6° | 136.5° |
| H12 | C12 | C13 | O2 | 174.7° | 172.3° |
| H12 | C12 | C14 | C15 | 51.1° | 58.1° |
| H12 | C12 | C14 | H13 | 69.8° | 61.8° |
| H12 | C12 | C14 | H14 | 172.0° | 178.2° |
| H12 | C12 | N3 | C2 | 12.9° | 32.6° |
| H12 | C12 | C13 | N5 | 5.4° | 9.8° |
| O2 | C13 | N5 | C17 | 0.2° | 1.6° |
| O2 | C13 | N5 | H23 | 179.8° | 179.7° |
| C15 | C14 | H13 | H14 | 117.1° | 120.0° |
| C14 | C15 | O3 | N4 | 179.1° | 180.0° |
| C14 | C15 | N4 | H15 | 179.1° | 0.0° |
| C14 | C15 | N4 | H16 | 0.9° | 180.0° |
| H13 | C14 | C15 | O3 | 142.1° | 114.2° |
| H13 | C14 | C15 | N4 | 38.8° | 65.8° |
| H14 | C14 | C15 | O3 | 23.9° | 125.8° |
| H14 | C14 | C15 | N4 | 156.9° | 54.1° |
| O3 | C15 | N4 | H15 | 0.0° | 180.0° |
| O3 | C15 | N4 | H16 | 180.0° | 0.0° |
| C15 | N4 | H15 | H16 | 180.0° | 180.0° |
| N6 | C21 | C18 | H19 | 180.0° | 170.9° |
| C21 | N6 | C19 | H24 | 180.0° | 173.1° |
| N6 | C21 | C18 | C20 | 177.0° | 170.9° |
| N6 | C21 | C18 | C22 | 1.0° | 5.5° |
| C21 | N6 | C19 | C26 | 179.9° | 175.0° |
| C21 | N6 | C19 | C22 | 0.6° | 8.9° |
| C18 | C21 | N6 | C19 | 1.0° | 1.7° |
| C21 | C18 | C20 | O5 | 28.7° | 63.2° |
| C21 | C18 | C20 | C22 | 175.3° | 175.8° |
| C21 | C18 | C22 | C19 | 0.6° | 10.5° |
| C21 | C18 | C20 | C17 | 91.2° | 168.3° |
| C21 | C18 | C22 | C23 | 179.0° | 162.1° |
| C21 | C18 | C20 | H18 | 153.4° | 50.0° |
| C18 | C21 | N6 | H24 | 179.0° | 171.6° |
| N6 | C19 | C22 | C18 | 0.1° | 11.7° |
| N6 | C19 | C26 | C22 | 179.2° | 175.8° |
| N6 | C19 | C26 | C25 | 178.5° | 176.1° |
| N6 | C19 | C22 | C23 | 179.6° | 162.6° |
| C19 | N6 | C21 | H19 | 179.0° | 169.2° |
| N6 | C19 | C26 | H22 | 1.5° | 12.2° |
| O5 | C20 | C18 | C17 | 119.9° | 128.5° |
| O5 | C20 | C18 | H18 | 124.7° | 113.2° |
| O5 | C20 | C18 | C22 | 156.0° | 121.0° |
| O5 | C20 | C17 | H18 | 127.3° | 122.3° |
| O5 | C20 | C17 | N5 | 63.8° | 48.9° |
| O5 | C20 | C17 | C16 | 176.1° | 164.5° |
| O5 | C20 | C17 | H17 | 57.3° | 69.9° |
| C20 | C18 | C22 | C19 | 176.8° | 166.2° |
| C18 | C20 | C17 | H18 | 115.8° | 114.9° |
| C20 | C18 | C22 | C23 | 2.9° | 21.2° |
| C18 | C20 | C17 | N5 | 179.3° | 171.7° |
| C18 | C20 | C17 | C16 | 59.2° | 72.7° |
| C18 | C20 | C17 | H17 | 59.6° | 52.8° |
| C20 | C18 | C21 | H19 | 2.9° | 0.0° |
| C18 | C20 | O5 | C9 | 171.6° | 99.1° |
| C18 | C22 | C19 | C26 | 179.3° | 171.7° |
| C18 | C22 | C19 | C23 | 179.7° | 174.3° |
| C22 | C18 | C20 | C17 | 84.1° | 7.5° |
| C18 | C22 | C23 | C24 | 178.8° | 167.2° |
| C22 | C18 | C20 | H18 | 31.3° | 125.8° |
| C22 | C18 | C21 | H19 | 179.0° | 176.4° |
| C18 | C22 | C23 | H20 | 1.2° | 3.3° |
| C19 | C26 | C25 | H22 | 180.0° | 171.5° |
| C26 | C19 | C22 | C23 | 1.0° | 14.0° |
| C19 | C26 | C25 | C24 | 1.9° | 8.2° |
| C26 | C19 | N6 | H24 | 0.1° | 11.9° |
| C19 | C26 | C25 | C33 | 176.6° | 171.8° |
| C22 | C19 | C26 | C25 | 0.8° | 0.4° |
| C19 | C22 | C23 | C24 | 1.6° | 20.9° |
| C19 | C22 | C23 | H20 | 178.4° | 168.6° |
| C22 | C19 | C26 | H22 | 179.3° | 172.0° |
| C22 | C19 | N6 | H24 | 179.4° | 164.2° |
| C26 | C25 | C24 | C33 | 174.7° | 180.0° |
| C26 | C25 | C24 | C23 | 1.3° | 1.2° |
| C26 | C25 | C24 | H21 | 178.7° | 167.8° |
| C26 | C25 | C33 | C31 | 82.6° | 118.2° |
| C26 | C25 | C33 | C34 | 37.6° | 127.5° |
| C26 | C25 | C33 | H34 | 162.3° | 3.4° |
| C20 | C17 | N5 | C16 | 124.9° | 118.6° |
| C20 | C17 | N5 | H17 | 120.2° | 120.5° |
| C20 | C17 | C16 | H17 | 118.8° | 124.8° |
| C20 | C17 | C16 | O4 | 80.9° | 118.6° |
| C20 | C17 | N5 | H23 | 33.6° | 20.6° |
| C17 | C20 | O5 | C9 | 61.0° | 26.3° |
| C20 | C17 | N5 | C13 | 146.5° | 161.6° |
| C20 | C17 | C16 | N7 | 97.4° | 66.3° |
| C22 | C23 | C24 | C25 | 0.5° | 13.5° |
| C22 | C23 | C24 | H20 | 180.0° | 170.6° |
| C22 | C23 | C24 | H21 | 179.5° | 177.7° |
| N5 | C17 | C16 | H17 | 116.1° | 118.3° |
| N5 | C17 | C16 | O4 | 44.2° | 1.6° |
| N5 | C17 | C20 | H18 | 63.5° | 73.4° |
| C17 | N5 | H23 | C13 | 180.0° | 177.9° |
| N5 | C17 | C16 | N7 | 137.5° | 176.8° |
| C17 | C16 | O4 | N7 | 178.4° | 175.6° |
| C16 | C17 | C20 | H18 | 56.6° | 42.2° |
| C16 | C17 | N5 | H23 | 91.3° | 98.0° |
| C17 | C16 | N7 | C27 | 178.1° | 132.0° |
| C17 | C16 | N7 | H25 | 1.9° | 44.6° |
| C16 | C17 | N5 | C13 | 88.7° | 79.8° |
| C25 | C24 | C23 | H21 | 180.0° | 168.8° |
| C25 | C24 | C23 | H20 | 179.5° | 176.0° |
| C24 | C25 | C26 | H22 | 178.1° | 179.7° |
| C24 | C25 | C33 | C31 | 92.3° | 61.7° |
| C24 | C25 | C33 | C34 | 147.6° | 52.5° |
| C24 | C25 | C33 | H34 | 22.9° | 176.6° |
| C23 | C24 | C25 | C33 | 176.0° | 178.8° |
| O4 | C16 | C17 | H17 | 160.3° | 116.6° |
| O4 | C16 | N7 | C27 | 0.2° | 43.6° |
| O4 | C16 | N7 | H25 | 179.8° | 139.8° |
| H17 | C17 | C20 | H18 | 175.4° | 167.7° |
| H17 | C17 | N5 | H23 | 153.7° | 141.2° |
| H17 | C17 | N5 | C13 | 26.3° | 41.1° |
| H17 | C17 | C16 | N7 | 21.3° | 58.5° |
| H18 | C20 | O5 | C9 | 64.9° | 149.9° |
| H19 | C21 | N6 | H24 | 1.0° | 17.5° |
| H20 | C23 | C24 | H21 | 0.4° | 7.1° |
| H21 | C24 | C25 | C33 | 4.0° | 12.2° |
| H22 | C26 | C25 | C33 | 3.4° | 0.2° |
| C27 | N7 | H25 | C16 | 180.0° | 177.2° |
| N7 | C27 | C28 | C29 | 123.2° | 121.2° |
| N7 | C27 | C28 | H26 | 116.5° | 118.1° |
| N7 | C27 | C29 | H26 | 119.9° | 113.9° |
| N7 | C27 | C28 | O6 | 47.8° | 60.4° |
| N7 | C27 | C29 | O7 | 46.5° | 177.4° |
| N7 | C27 | C29 | C30 | 164.8° | 57.4° |
| N7 | C27 | C29 | H27 | 75.6° | 62.6° |
| N7 | C27 | C28 | N8 | 129.9° | 122.5° |
| H25 | N7 | C27 | C28 | 49.3° | 25.9° |
| H25 | N7 | C27 | C29 | 74.7° | 150.3° |
| H25 | N7 | C27 | H26 | 165.4° | 94.7° |
| C28 | C27 | C29 | H26 | 120.1° | 122.3° |
| C27 | C28 | O6 | N8 | 177.7° | 177.4° |
| C28 | C27 | C29 | O7 | 166.5° | 53.6° |
| C28 | C27 | C29 | C30 | 75.2° | 66.4° |
| C28 | C27 | C29 | H27 | 44.4° | 173.7° |
| C27 | C28 | N8 | C31 | 176.0° | 177.3° |
| C27 | C28 | N8 | H32 | 4.0° | 0.7° |
| C28 | C27 | N7 | C16 | 130.7° | 150.8° |
| C29 | C27 | C28 | O6 | 75.4° | 178.4° |
| C27 | C29 | O7 | C30 | 118.5° | 120.0° |
| C27 | C29 | O7 | H27 | 121.2° | 120.0° |
| C27 | C29 | C30 | H27 | 119.9° | 119.9° |
| C27 | C29 | O7 | H28 | 180.0° | 180.0° |
| C27 | C29 | C30 | H29 | 180.0° | 172.9° |
| C27 | C29 | C30 | H30 | 60.0° | 52.9° |
| C27 | C29 | C30 | H31 | 60.0° | 67.1° |
| C29 | C27 | N7 | C16 | 105.3° | 26.4° |
| C29 | C27 | C28 | N8 | 107.0° | 1.2° |
| H26 | C27 | C28 | O6 | 164.2° | 57.6° |
| H26 | C27 | C29 | O7 | 73.5° | 68.7° |
| H26 | C27 | C29 | C30 | 44.9° | 171.3° |
| H26 | C27 | C29 | H27 | 164.5° | 51.3° |
| H26 | C27 | N7 | C16 | 14.6° | 88.6° |
| H26 | C27 | C28 | N8 | 13.4° | 119.5° |
| O6 | C28 | N8 | C31 | 1.6° | 0.2° |
| O6 | C28 | N8 | H32 | 178.4° | 177.9° |
| O7 | C29 | C30 | H27 | 121.5° | 120.1° |
| O7 | C29 | C30 | H29 | 61.3° | 67.1° |
| O7 | C29 | C30 | H30 | 178.7° | 172.9° |
| O7 | C29 | C30 | H31 | 58.7° | 52.9° |
| C30 | C29 | O7 | H28 | 61.5° | 60.0° |
| C29 | C30 | H29 | H30 | 120.0° | 120.1° |
| C29 | C30 | H29 | H31 | 120.0° | 120.0° |
| C29 | C30 | H30 | H31 | 120.0° | 120.0° |
| H27 | C29 | O7 | H28 | 58.8° | 60.0° |
| H27 | C29 | C30 | H29 | 60.1° | 53.0° |
| H27 | C29 | C30 | H30 | 59.9° | 67.1° |
| H27 | C29 | C30 | H31 | 179.9° | 172.9° |
| H29 | C30 | H30 | H31 | 120.0° | 119.9° |
| C31 | N8 | H32 | C28 | 180.0° | 178.3° |
| N8 | C31 | C32 | C33 | 120.3° | 121.7° |
| N8 | C31 | C32 | H33 | 119.3° | 117.8° |
| N8 | C31 | C33 | H33 | 118.7° | 120.9° |
| N8 | C31 | C32 | O8 | 76.1° | 20.0° |
| N8 | C31 | C33 | C34 | 157.8° | 105.1° |
| N8 | C31 | C33 | H34 | 78.4° | 135.9° |
| N8 | C31 | C33 | C25 | 37.2° | 11.3° |
| N8 | C31 | C32 | N10 | 103.5° | 160.0° |
| H32 | N8 | C31 | C32 | 47.1° | 131.7° |
| H32 | N8 | C31 | C33 | 76.0° | 108.4° |
| H32 | N8 | C31 | H33 | 166.0° | 14.8° |
| C32 | C31 | C33 | H33 | 120.6° | 117.0° |
| C31 | C32 | O8 | N10 | 179.6° | 179.9° |
| C32 | C31 | C33 | C34 | 81.5° | 132.8° |
| C32 | C31 | C33 | H34 | 42.3° | 13.8° |
| C31 | C32 | N10 | C37 | 179.7° | 180.0° |
| C31 | C32 | N10 | H44 | 0.3° | 0.1° |
| C32 | C31 | C33 | C25 | 157.9° | 110.7° |
| C32 | C31 | N8 | C28 | 132.8° | 46.4° |
| C33 | C31 | C32 | O8 | 44.3° | 101.7° |
| C31 | C33 | C34 | H34 | 123.5° | 118.4° |
| C31 | C33 | C34 | C25 | 111.7° | 115.2° |
| C31 | C33 | H34 | C25 | 107.9° | 120.4° |
| C31 | C33 | C34 | C35 | 81.2° | 179.8° |
| C31 | C33 | C34 | H35 | 39.1° | 59.7° |
| C31 | C33 | C34 | H36 | 158.6° | 60.2° |
| C33 | C31 | N8 | C28 | 104.0° | 73.5° |
| C33 | C31 | C32 | N10 | 136.2° | 78.3° |
| H33 | C31 | C32 | O8 | 164.7° | 137.7° |
| H33 | C31 | C33 | C34 | 39.1° | 15.9° |
| H33 | C31 | C33 | H34 | 162.9° | 103.2° |
| H33 | C31 | C33 | C25 | 81.5° | 132.3° |
| H33 | C31 | N8 | C28 | 14.0° | 163.2° |
| H33 | C31 | C32 | N10 | 15.7° | 42.2° |
| O8 | C32 | N10 | C37 | 0.1° | 0.1° |
| O8 | C32 | N10 | H44 | 179.9° | 180.0° |
| C34 | C33 | H34 | C25 | 126.7° | 123.4° |
| C33 | C34 | C35 | H35 | 120.3° | 120.0° |
| C33 | C34 | C35 | H36 | 120.2° | 119.9° |
| C33 | C34 | H35 | H36 | 119.3° | 119.9° |
| C33 | C34 | C35 | C36 | 165.1° | 180.0° |
| C33 | C34 | C35 | H37 | 44.5° | 60.0° |
| C33 | C34 | C35 | H38 | 74.4° | 60.0° |
| H34 | C33 | C34 | C35 | 42.3° | 61.3° |
| H34 | C33 | C34 | H35 | 162.6° | 58.7° |
| H34 | C33 | C34 | H36 | 77.9° | 178.7° |
| C35 | C34 | H35 | H36 | 119.2° | 120.0° |
| C34 | C35 | C36 | H37 | 120.5° | 120.0° |
| C34 | C35 | C36 | H38 | 120.6° | 120.0° |
| C34 | C35 | H37 | H38 | 118.3° | 120.0° |
| C34 | C35 | C36 | N9 | 70.9° | 180.0° |
| C34 | C35 | C36 | H39 | 168.9° | 60.0° |
| C34 | C35 | C36 | H40 | 49.3° | 60.0° |
| C35 | C34 | C33 | C25 | 167.2° | 65.0° |
| H35 | C34 | C35 | C36 | 74.7° | 60.0° |
| H35 | C34 | C35 | H37 | 164.8° | 180.0° |
| H35 | C34 | C35 | H38 | 45.9° | 60.0° |
| H35 | C34 | C33 | C25 | 72.6° | 175.0° |
| H36 | C34 | C35 | C36 | 44.8° | 60.0° |
| H36 | C34 | C35 | H37 | 75.7° | 60.0° |
| H36 | C34 | C35 | H38 | 165.4° | 180.0° |
| H36 | C34 | C33 | C25 | 46.9° | 55.0° |
| C36 | C35 | H37 | H38 | 118.4° | 120.0° |
| C35 | C36 | N9 | H39 | 120.2° | 120.0° |
| C35 | C36 | N9 | H40 | 120.2° | 120.0° |
| C35 | C36 | H39 | H40 | 119.5° | 120.0° |
| C35 | C36 | N9 | H41 | 180.0° | 60.0° |
| C35 | C36 | N9 | H42 | 60.0° | 60.0° |
| C35 | C36 | N9 | H43 | 60.0° | 180.0° |
| H37 | C35 | C36 | N9 | 49.7° | 60.0° |
| H37 | C35 | C36 | H39 | 70.5° | 180.0° |
| H37 | C35 | C36 | H40 | 169.9° | 60.0° |
| H38 | C35 | C36 | N9 | 168.6° | 60.0° |
| H38 | C35 | C36 | H39 | 48.4° | 60.0° |
| H38 | C35 | C36 | H40 | 71.3° | 180.0° |
| N9 | C36 | H39 | H40 | 119.5° | 120.0° |
| C36 | N9 | H41 | H42 | 120.0° | 120.0° |
| C36 | N9 | H41 | H43 | 120.0° | 120.0° |
| C36 | N9 | H42 | H43 | 120.0° | 120.0° |
| H39 | C36 | N9 | H41 | 59.8° | 180.0° |
| H39 | C36 | N9 | H42 | 179.8° | 60.0° |
| H39 | C36 | N9 | H43 | 60.2° | 60.0° |
| H40 | C36 | N9 | H41 | 59.8° | 60.0° |
| H40 | C36 | N9 | H42 | 60.2° | 180.0° |
| H40 | C36 | N9 | H43 | 179.8° | 60.0° |
| H41 | N9 | H42 | H43 | 120.0° | 120.0° |
| C37 | N10 | H44 | C32 | 180.0° | 179.9° |
| N10 | C37 | C38 | C39 | 120.8° | 120.0° |
| N10 | C37 | C38 | H45 | 120.0° | 120.0° |
| N10 | C37 | C39 | H45 | 119.6° | 120.0° |
| N10 | C37 | C38 | O9 | 70.4° | 0.1° |
| N10 | C37 | C39 | C40 | 84.7° | 65.0° |
| N10 | C37 | C39 | H46 | 35.6° | 55.0° |
| N10 | C37 | C39 | H47 | 155.0° | 175.0° |
| N10 | C37 | C38 | N14 | 109.7° | 180.0° |
| H44 | N10 | C37 | C38 | 115.4° | 24.9° |
| H44 | N10 | C37 | C39 | 5.8° | 95.0° |
| H44 | N10 | C37 | H45 | 125.0° | 145.0° |
| C38 | C37 | C39 | H45 | 119.3° | 120.0° |
| C37 | C38 | O9 | N14 | 179.9° | 179.9° |
| C38 | C37 | C39 | C40 | 154.2° | 175.0° |
| C38 | C37 | C39 | H46 | 85.5° | 65.0° |
| C38 | C37 | C39 | H47 | 33.9° | 55.1° |
| C37 | C38 | N14 | C43 | 179.9° | 180.0° |
| C37 | C38 | N14 | H57 | 0.1° | 0.1° |
| C38 | C37 | N10 | C32 | 64.6° | 155.0° |
| C39 | C37 | C38 | O9 | 50.5° | 120.0° |
| C37 | C39 | C40 | H46 | 120.3° | 120.0° |
| C37 | C39 | C40 | H47 | 120.3° | 119.9° |
| C37 | C39 | H46 | H47 | 119.1° | 120.0° |
| C37 | C39 | C40 | C41 | 175.3° | 180.0° |
| C37 | C39 | C40 | H48 | 54.7° | 60.0° |
| C37 | C39 | C40 | H49 | 64.1° | 60.0° |
| C39 | C37 | N10 | C32 | 174.3° | 85.1° |
| C39 | C37 | C38 | N14 | 129.5° | 60.1° |
| H45 | C37 | C38 | O9 | 169.6° | 120.0° |
| H45 | C37 | C39 | C40 | 34.9° | 55.0° |
| H45 | C37 | C39 | H46 | 155.2° | 175.0° |
| H45 | C37 | C39 | H47 | 85.4° | 65.0° |
| H45 | C37 | N10 | C32 | 55.1° | 35.0° |
| H45 | C37 | C38 | N14 | 10.3° | 60.0° |
| O9 | C38 | N14 | C43 | 0.1° | 0.0° |
| O9 | C38 | N14 | H57 | 179.9° | 180.0° |
| C40 | C39 | H46 | H47 | 119.1° | 120.0° |
| C39 | C40 | C41 | H48 | 120.6° | 120.0° |
| C39 | C40 | C41 | H49 | 120.6° | 120.0° |
| C39 | C40 | H48 | H49 | 118.0° | 120.0° |
| C39 | C40 | C41 | N11 | 178.8° | 180.0° |
| C39 | C40 | C41 | H50 | 61.2° | 60.0° |
| C39 | C40 | C41 | H51 | 58.9° | 59.9° |
| H46 | C39 | C40 | C41 | 64.4° | 60.0° |
| H46 | C39 | C40 | H48 | 175.0° | NaN° |
| H46 | C39 | C40 | H49 | 56.2° | 60.0° |
| H47 | C39 | C40 | C41 | 55.0° | 60.0° |
| H47 | C39 | C40 | H48 | 65.6° | 60.0° |
| H47 | C39 | C40 | H49 | 175.6° | 180.0° |
| C41 | C40 | H48 | H49 | 118.0° | 120.0° |
| C40 | C41 | N11 | H50 | 120.0° | 120.0° |
| C40 | C41 | N11 | H51 | 120.0° | 120.0° |
| C40 | C41 | H50 | H51 | 120.1° | 119.9° |
| C40 | C41 | N11 | C42 | 177.9° | 180.0° |
| C40 | C41 | N11 | H52 | 2.1° | 0.0° |
| H48 | C40 | C41 | N11 | 58.2° | 60.0° |
| H48 | C40 | C41 | H50 | 178.2° | 180.0° |
| H48 | C40 | C41 | H51 | 61.7° | 60.0° |
| H49 | C40 | C41 | N11 | 60.5° | 60.0° |
| H49 | C40 | C41 | H50 | 59.4° | 60.1° |
| H49 | C40 | C41 | H51 | 179.5° | 180.0° |
| N11 | C41 | H50 | H51 | 120.1° | 120.0° |
| C41 | N11 | C42 | H52 | 180.0° | 180.0° |
| C41 | N11 | C42 | N12 | 0.0° | 0.0° |
| C41 | N11 | C42 | N13 | 179.9° | 180.0° |
| H50 | C41 | N11 | C42 | 57.9° | 60.0° |
| H50 | C41 | N11 | H52 | 122.1° | 120.0° |
| H51 | C41 | N11 | C42 | 62.1° | 60.0° |
| H51 | C41 | N11 | H52 | 117.9° | 120.0° |
| N11 | C42 | N12 | N13 | 179.9° | 180.0° |
| N11 | C42 | N12 | H53 | 179.9° | 0.0° |
| N11 | C42 | N12 | H54 | 0.1° | 180.0° |
| N11 | C42 | N13 | H55 | 179.9° | 0.1° |
| N11 | C42 | N13 | H56 | 0.0° | 180.0° |
| H52 | N11 | C42 | N12 | 180.0° | 180.0° |
| H52 | N11 | C42 | N13 | 0.1° | 0.0° |
| C42 | N12 | H53 | H54 | 180.0° | 180.0° |
| N12 | C42 | N13 | H55 | 0.0° | 180.0° |
| N12 | C42 | N13 | H56 | 180.0° | 0.0° |
| N13 | C42 | N12 | H53 | 0.0° | 180.0° |
| N13 | C42 | N12 | H54 | 180.0° | 0.0° |
| C42 | N13 | H55 | H56 | 180.0° | 179.9° |
| C43 | N14 | H57 | C38 | 180.0° | 180.0° |
| N14 | C43 | C44 | C45 | 120.9° | 120.0° |
| N14 | C43 | C44 | H58 | 119.5° | 120.0° |
| N14 | C43 | C45 | H58 | 120.4° | 120.1° |
| N14 | C43 | C44 | O10 | 162.9° | 0.0° |
| N14 | C43 | C44 | O11 | 17.1° | 180.0° |
| N14 | C43 | C45 | C46 | 70.3° | 65.0° |
| N14 | C43 | C45 | H59 | 169.0° | 54.9° |
| N14 | C43 | C45 | H60 | 50.5° | 175.0° |
| H57 | N14 | C43 | C44 | 94.2° | 95.0° |
| H57 | N14 | C43 | C45 | 27.0° | 25.0° |
| H57 | N14 | C43 | H58 | 146.9° | 145.0° |
| C44 | C43 | C45 | H58 | 119.6° | 120.0° |
| C43 | C44 | O10 | O11 | 179.9° | 180.0° |
| C44 | C43 | C45 | C46 | 49.7° | 175.1° |
| C44 | C43 | C45 | H59 | 71.0° | 65.1° |
| C44 | C43 | C45 | H60 | 170.4° | 55.0° |
| C43 | C44 | O11 | H66 | 179.9° | 180.0° |
| C44 | C43 | N14 | C38 | 85.8° | 85.0° |
| C45 | C43 | C44 | O10 | 76.2° | 120.0° |
| C45 | C43 | C44 | O11 | 103.7° | 60.0° |
| C43 | C45 | C46 | H59 | 120.7° | 119.9° |
| C43 | C45 | C46 | H60 | 120.7° | 120.1° |
| C43 | C45 | H59 | H60 | 117.8° | 120.1° |
| C43 | C45 | C46 | C47 | 87.8° | 90.0° |
| C43 | C45 | C46 | C48 | 93.1° | 90.3° |
| C45 | C43 | N14 | C38 | 153.0° | 155.0° |
| H58 | C43 | C44 | O10 | 43.4° | 120.0° |
| H58 | C43 | C44 | O11 | 136.6° | 60.0° |
| H58 | C43 | C45 | C46 | 169.3° | 55.1° |
| H58 | C43 | C45 | H59 | 48.6° | 175.0° |
| H58 | C43 | C45 | H60 | 70.0° | 65.0° |
| H58 | C43 | N14 | C38 | 33.1° | 35.0° |
| O10 | C44 | O11 | H66 | 0.0° | 0.0° |
| C46 | C45 | H59 | H60 | 117.8° | 120.0° |
| C45 | C46 | C47 | C48 | 179.2° | 179.7° |
| C45 | C46 | C47 | C49 | 179.9° | 180.0° |
| C45 | C46 | C47 | H61 | 0.2° | 0.1° |
| C45 | C46 | C48 | C50 | 179.8° | 179.9° |
| C45 | C46 | C48 | H62 | 0.2° | 0.0° |
| H59 | C45 | C46 | C47 | 32.9° | 29.9° |
| H59 | C45 | C46 | C48 | 146.2° | 149.8° |
| H60 | C45 | C46 | C47 | 151.5° | 149.9° |
| H60 | C45 | C46 | C48 | 27.7° | 29.8° |
| C46 | C47 | C49 | H61 | 180.0° | 179.9° |
| C47 | C46 | C48 | C50 | 0.6° | 0.2° |
| C47 | C46 | C48 | H62 | 179.4° | 179.7° |
| C46 | C47 | C49 | C51 | 0.4° | 0.1° |
| C46 | C47 | C49 | H63 | 179.6° | 180.0° |
| C48 | C46 | C47 | C49 | 0.7° | 0.3° |
| C48 | C46 | C47 | H61 | 179.3° | 179.8° |
| C46 | C48 | C50 | H62 | 180.0° | 179.9° |
| C46 | C48 | C50 | C51 | 0.2° | 0.1° |
| C46 | C48 | C50 | H64 | 179.8° | 180.0° |
| C47 | C49 | C51 | H63 | 180.0° | 180.0° |
| C47 | C49 | C51 | C50 | 0.1° | 0.2° |
| C47 | C49 | C51 | H65 | 179.9° | 180.0° |
| H61 | C47 | C49 | C51 | 179.6° | 180.0° |
| H61 | C47 | C49 | H63 | 0.4° | 0.0° |
| C48 | C50 | C51 | C49 | 0.0° | 0.3° |
| C48 | C50 | C51 | H64 | 180.0° | 179.9° |
| C48 | C50 | C51 | H65 | 180.0° | 179.9° |
| H62 | C48 | C50 | C51 | 179.8° | 180.0° |
| H62 | C48 | C50 | H64 | 0.2° | 0.1° |
| C49 | C51 | C50 | H65 | 180.0° | 179.8° |
| C49 | C51 | C50 | H64 | 180.0° | 179.8° |
| H63 | C49 | C51 | C50 | 179.9° | 179.7° |
| H63 | C49 | C51 | H65 | 0.1° | 0.0° |
| H64 | C50 | C51 | H65 | 0.0° | 0.0° |
