PRD_000727
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.49Å | 1.49Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C1 | C3 | sing | 1.55Å | 1.55Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.24Å | 1.24Å | |
| C3 | O2 | sing | 1.42Å | 1.42Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C3 | H4 | sing | 1.10Å | 1.10Å | |
| O2 | H5 | sing | 0.95Å | 0.95Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| N2 | H6 | sing | 1.00Å | 1.00Å | |
| C4 | C5 | sing | 1.57Å | 1.57Å | |
| C4 | C6 | sing | 1.54Å | 1.54Å | |
| C4 | H7 | sing | 1.10Å | 1.10Å | |
| C5 | O3 | doub | 1.23Å | 1.23Å | |
| C6 | H8 | sing | 1.10Å | 1.10Å | |
| C6 | H9 | sing | 1.10Å | 1.10Å | |
| C6 | H10 | sing | 1.10Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O4 | doub | 1.25Å | 1.25Å | |
| C8 | C9 | sing | 1.55Å | 1.55Å | |
| C8 | N3 | sing | 1.52Å | 1.52Å | |
| C8 | H11 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.52Å | 1.52Å | |
| C9 | H12 | sing | 1.10Å | 1.10Å | |
| C9 | H13 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H14 | sing | 1.10Å | 1.10Å | |
| C10 | H15 | sing | 1.10Å | 1.10Å | |
| C11 | N4 | sing | 1.47Å | 1.47Å | |
| C11 | H16 | sing | 1.10Å | 1.10Å | |
| C11 | H17 | sing | 1.10Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | N4 | sing | 1.34Å | 1.34Å | |
| C12 | O6 | doub | 1.22Å | 1.22Å | |
| C13 | H18 | sing | 1.10Å | 1.10Å | |
| C13 | H19 | sing | 1.10Å | 1.10Å | |
| C13 | H20 | sing | 1.10Å | 1.10Å | |
| N3 | H21 | sing | 1.00Å | 1.00Å | |
| N4 | O5 | sing | 1.23Å | 1.23Å | |
| N5 | C14 | sing | 1.50Å | 1.50Å | |
| N5 | H22 | sing | 1.00Å | 1.00Å | |
| C14 | C15 | sing | 1.55Å | 1.55Å | |
| C14 | C18 | sing | 1.52Å | 1.52Å | |
| C14 | H23 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C15 | H24 | sing | 1.10Å | 1.10Å | |
| C15 | H25 | sing | 1.10Å | 1.10Å | |
| C16 | C17 | sing | 1.56Å | 1.56Å | |
| C16 | H26 | sing | 1.10Å | 1.10Å | |
| C16 | H27 | sing | 1.10Å | 1.10Å | |
| C17 | N6 | sing | 1.48Å | 1.48Å | |
| C17 | H28 | sing | 1.10Å | 1.10Å | |
| C17 | H29 | sing | 1.10Å | 1.10Å | |
| N6 | H30 | sing | 1.00Å | 1.00Å | |
| C18 | O7 | doub | 1.25Å | 1.25Å | |
| N7 | C19 | sing | 1.47Å | 1.47Å | |
| N7 | H31 | sing | 1.00Å | 1.00Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C19 | C21 | sing | 1.57Å | 1.57Å | |
| C19 | H32 | sing | 1.10Å | 1.10Å | |
| C20 | O8 | doub | 1.24Å | 1.24Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H33 | sing | 1.10Å | 1.10Å | |
| C21 | H34 | sing | 1.10Å | 1.10Å | |
| C22 | O9 | doub | 1.26Å | 1.26Å | |
| C22 | O10 | sing | 1.27Å | 1.27Å | |
| O10 | H35 | sing | 0.95Å | 0.95Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | O11 | doub | 1.24Å | 1.24Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C24 | N8 | sing | 1.48Å | 1.48Å | |
| C24 | H36 | sing | 1.10Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H37 | sing | 1.10Å | 1.10Å | |
| C25 | H38 | sing | 1.10Å | 1.10Å | |
| C26 | C27 | sing | 1.52Å | 1.52Å | |
| C26 | H39 | sing | 1.10Å | 1.10Å | |
| C26 | H40 | sing | 1.10Å | 1.10Å | |
| C27 | N9 | sing | 1.48Å | 1.48Å | |
| C27 | H41 | sing | 1.10Å | 1.10Å | |
| C27 | H42 | sing | 1.10Å | 1.10Å | |
| C28 | C29 | sing | 1.50Å | 1.50Å | |
| C28 | N9 | sing | 1.31Å | 1.31Å | |
| C28 | O13 | doub | 1.24Å | 1.24Å | |
| C29 | H43 | sing | 1.10Å | 1.10Å | |
| C29 | H44 | sing | 1.10Å | 1.10Å | |
| C29 | H45 | sing | 1.10Å | 1.10Å | |
| N8 | H46 | sing | 1.00Å | 1.00Å | |
| N9 | O12 | sing | 1.22Å | 1.22Å | |
| N10 | C30 | sing | 1.49Å | 1.49Å | |
| N10 | H47 | sing | 1.00Å | 1.00Å | |
| C30 | C31 | sing | 1.57Å | 1.57Å | |
| C30 | C32 | sing | 1.56Å | 1.56Å | |
| C30 | H48 | sing | 1.10Å | 1.10Å | |
| C31 | O14 | doub | 1.25Å | 1.25Å | |
| C32 | O15 | sing | 1.42Å | 1.42Å | |
| C32 | H49 | sing | 1.10Å | 1.10Å | |
| C32 | H50 | sing | 1.10Å | 1.10Å | |
| O15 | H51 | sing | 0.95Å | 0.95Å | |
| O16 | C33 | doub | 1.26Å | 1.26Å | |
| C33 | O17 | sing | 1.26Å | 1.26Å | |
| C33 | C34 | sing | 1.56Å | 1.56Å | |
| C34 | C35 | sing | 1.57Å | 1.57Å | |
| C35 | C36 | sing | 1.72Å | 1.72Å | |
| C36 | O18 | doub | 1.23Å | 1.23Å | |
| C36 | N11 | sing | 1.34Å | 1.34Å | |
| N11 | C37 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | doub | 1.41Å | 1.41Å | Aromatic |
| C37 | C47 | sing | 1.40Å | 1.40Å | Aromatic |
| C38 | C39 | sing | 1.41Å | 1.41Å | Aromatic |
| C39 | C40 | sing | 1.41Å | 1.41Å | Aromatic |
| C39 | C44 | doub | 1.40Å | 1.40Å | Aromatic |
| C40 | C41 | doub | 1.41Å | 1.41Å | Aromatic |
| C41 | O19 | sing | 1.39Å | 1.39Å | |
| C41 | C42 | sing | 1.37Å | 1.37Å | Aromatic |
| C42 | O20 | sing | 1.35Å | 1.35Å | |
| C42 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | C44 | sing | 1.40Å | 1.40Å | Aromatic |
| C44 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| N12 | C45 | sing | 1.48Å | 1.48Å | |
| N12 | C47 | doub | 1.35Å | 1.35Å | Aromatic |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C45 | C49 | sing | 1.52Å | 1.52Å | |
| C46 | O21 | doub | 1.24Å | 1.24Å | |
| C47 | N13 | sing | 1.35Å | 1.35Å | |
| N13 | C48 | sing | 1.45Å | 1.45Å | |
| C48 | C49 | sing | 1.52Å | 1.52Å | |
| O17 | H52 | sing | 0.95Å | 0.95Å | |
| C34 | H53 | sing | 1.10Å | 1.10Å | |
| C34 | H54 | sing | 1.10Å | 1.10Å | |
| C35 | H55 | sing | 1.10Å | 1.10Å | |
| C35 | H56 | sing | 1.10Å | 1.10Å | |
| N11 | H57 | sing | 1.00Å | 1.00Å | |
| C38 | H58 | sing | 1.08Å | 1.08Å | |
| C40 | H59 | sing | 1.08Å | 1.08Å | |
| C43 | H60 | sing | 1.08Å | 1.08Å | |
| C45 | H61 | sing | 1.10Å | 1.10Å | |
| C49 | H62 | sing | 1.10Å | 1.10Å | |
| C49 | H63 | sing | 1.10Å | 1.10Å | |
| N13 | H64 | sing | 1.00Å | 1.00Å | |
| C48 | H65 | sing | 1.10Å | 1.10Å | |
| C48 | H66 | sing | 1.10Å | 1.10Å | |
| C2 | N2 | sing | 1.33Å | 1.33Å | |
| C5 | N3 | sing | 1.34Å | 1.34Å | |
| C7 | N5 | sing | 1.34Å | 1.34Å | |
| N6 | C31 | sing | 1.29Å | 1.29Å | |
| C18 | N7 | sing | 1.33Å | 1.33Å | |
| C20 | N8 | sing | 1.34Å | 1.34Å | |
| C23 | N10 | sing | 1.34Å | 1.34Å | |
| N1 | C46 | sing | 1.28Å | 1.28Å | |
| O13 | FE1 | sing | 2.02Å | 2.02Å | |
| O12 | FE1 | sing | 2.04Å | 2.04Å | |
| O6 | FE1 | sing | 2.01Å | 2.01Å | |
| O5 | FE1 | sing | 2.03Å | 2.03Å | |
| O20 | FE1 | sing | 2.03Å | 2.03Å | |
| O19 | FE1 | sing | 2.05Å | 2.05Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 115.8° | 115.8° |
| N1 | C1 | C2 | 103.9° | 103.9° |
| N1 | C1 | C3 | 110.3° | 110.3° |
| N1 | C1 | H2 | 109.7° | 109.7° |
| C1 | N1 | C46 | 128.4° | 128.4° |
| H1 | N1 | C46 | 115.8° | 115.8° |
| C2 | C1 | C3 | 114.6° | 114.6° |
| C2 | C1 | H2 | 109.3° | 109.3° |
| C1 | C2 | O1 | 119.2° | 119.2° |
| C1 | C2 | N2 | 117.7° | 117.7° |
| C3 | C1 | H2 | 108.9° | 108.9° |
| C1 | C3 | O2 | 113.7° | 113.7° |
| C1 | C3 | H3 | 108.4° | 108.4° |
| C1 | C3 | H4 | 108.4° | 108.4° |
| O1 | C2 | N2 | 123.0° | 123.0° |
| O2 | C3 | H3 | 108.4° | 108.4° |
| O2 | C3 | H4 | 108.4° | 108.4° |
| C3 | O2 | H5 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.4° |
| C4 | N2 | H6 | 119.0° | 119.0° |
| N2 | C4 | C5 | 125.4° | 125.4° |
| N2 | C4 | C6 | 109.5° | 109.5° |
| N2 | C4 | H7 | 103.2° | 103.1° |
| C4 | N2 | C2 | 122.1° | 122.1° |
| H6 | N2 | C2 | 119.0° | 119.0° |
| C5 | C4 | C6 | 110.7° | 110.7° |
| C5 | C4 | H7 | 102.3° | 102.3° |
| C4 | C5 | O3 | 117.6° | 117.6° |
| C4 | C5 | N3 | 121.8° | 121.8° |
| C6 | C4 | H7 | 102.6° | 102.6° |
| C4 | C6 | H8 | 109.5° | 109.5° |
| C4 | C6 | H9 | 109.4° | 109.4° |
| C4 | C6 | H10 | 109.4° | 109.4° |
| O3 | C5 | N3 | 120.6° | 120.6° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H8 | C6 | H10 | 109.4° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| C8 | C7 | O4 | 120.2° | 120.2° |
| C7 | C8 | C9 | 106.5° | 106.5° |
| C7 | C8 | N3 | 114.7° | 114.7° |
| C7 | C8 | H11 | 106.8° | 106.8° |
| C8 | C7 | N5 | 117.2° | 117.2° |
| O4 | C7 | N5 | 122.6° | 122.6° |
| C9 | C8 | N3 | 114.8° | 114.8° |
| C9 | C8 | H11 | 106.5° | 106.5° |
| C8 | C9 | C10 | 113.3° | 113.3° |
| C8 | C9 | H12 | 108.5° | 108.5° |
| C8 | C9 | H13 | 108.5° | 108.5° |
| N3 | C8 | H11 | 106.9° | 106.9° |
| C8 | N3 | H21 | 119.3° | 119.3° |
| C8 | N3 | C5 | 121.4° | 121.4° |
| C10 | C9 | H12 | 108.5° | 108.5° |
| C10 | C9 | H13 | 108.5° | 108.5° |
| C9 | C10 | C11 | 115.0° | 115.0° |
| C9 | C10 | H14 | 108.1° | 108.1° |
| C9 | C10 | H15 | 108.1° | 108.1° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| C11 | C10 | H14 | 108.1° | 108.1° |
| C11 | C10 | H15 | 108.1° | 108.1° |
| C10 | C11 | N4 | 112.9° | 112.9° |
| C10 | C11 | H16 | 108.6° | 108.6° |
| C10 | C11 | H17 | 108.6° | 108.6° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| N4 | C11 | H16 | 108.6° | 108.6° |
| N4 | C11 | H17 | 108.6° | 108.6° |
| C11 | N4 | C12 | 120.0° | 120.0° |
| C11 | N4 | O5 | 120.2° | 120.2° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| C13 | C12 | N4 | 114.7° | 114.7° |
| C13 | C12 | O6 | 118.8° | 118.8° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| C12 | C13 | H19 | 109.4° | 109.4° |
| C12 | C13 | H20 | 109.5° | 109.5° |
| N4 | C12 | O6 | 126.5° | 126.5° |
| C12 | N4 | O5 | 119.8° | 119.8° |
| C12 | O6 | FE1 | 100.7° | 100.7° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H20 | 109.4° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | N3 | C5 | 119.3° | 119.3° |
| N4 | O5 | FE1 | 102.8° | 102.8° |
| C14 | N5 | H22 | 119.3° | 119.3° |
| N5 | C14 | C15 | 114.6° | 114.6° |
| N5 | C14 | C18 | 107.7° | 107.7° |
| N5 | C14 | H23 | 108.7° | 108.7° |
| C14 | N5 | C7 | 121.3° | 121.3° |
| H22 | N5 | C7 | 119.3° | 119.3° |
| C15 | C14 | C18 | 109.1° | 109.1° |
| C15 | C14 | H23 | 108.1° | 108.1° |
| C14 | C15 | C16 | 114.4° | 114.4° |
| C14 | C15 | H24 | 108.2° | 108.2° |
| C14 | C15 | H25 | 108.2° | 108.2° |
| C18 | C14 | H23 | 108.4° | 108.4° |
| C14 | C18 | O7 | 120.2° | 120.2° |
| C14 | C18 | N7 | 116.2° | 116.2° |
| C16 | C15 | H24 | 108.2° | 108.2° |
| C16 | C15 | H25 | 108.2° | 108.2° |
| C15 | C16 | C17 | 117.2° | 117.2° |
| C15 | C16 | H26 | 107.5° | 107.5° |
| C15 | C16 | H27 | 107.5° | 107.5° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| C17 | C16 | H26 | 107.5° | 107.5° |
| C17 | C16 | H27 | 107.5° | 107.5° |
| C16 | C17 | N6 | 114.1° | 114.1° |
| C16 | C17 | H28 | 108.3° | 108.3° |
| C16 | C17 | H29 | 108.3° | 108.3° |
| H26 | C16 | H27 | 109.5° | 109.5° |
| N6 | C17 | H28 | 108.3° | 108.3° |
| N6 | C17 | H29 | 108.3° | 108.3° |
| C17 | N6 | H30 | 116.0° | 116.0° |
| C17 | N6 | C31 | 127.9° | 127.9° |
| H28 | C17 | H29 | 109.4° | 109.4° |
| H30 | N6 | C31 | 116.0° | 116.0° |
| O7 | C18 | N7 | 123.5° | 123.5° |
| C19 | N7 | H31 | 119.4° | 119.4° |
| N7 | C19 | C20 | 114.3° | 114.3° |
| N7 | C19 | C21 | 115.4° | 115.4° |
| N7 | C19 | H32 | 103.1° | 103.1° |
| C19 | N7 | C18 | 121.2° | 121.2° |
| H31 | N7 | C18 | 119.4° | 119.4° |
| C20 | C19 | C21 | 116.3° | 116.3° |
| C20 | C19 | H32 | 102.5° | 102.5° |
| C19 | C20 | O8 | 122.8° | 122.8° |
| C19 | C20 | N8 | 112.1° | 112.1° |
| C21 | C19 | H32 | 102.3° | 102.3° |
| C19 | C21 | C22 | 113.5° | 113.5° |
| C19 | C21 | H33 | 108.4° | 108.4° |
| C19 | C21 | H34 | 108.4° | 108.4° |
| O8 | C20 | N8 | 124.8° | 124.8° |
| C22 | C21 | H33 | 108.5° | 108.5° |
| C22 | C21 | H34 | 108.4° | 108.4° |
| C21 | C22 | O9 | 116.0° | 116.0° |
| C21 | C22 | O10 | 119.9° | 119.9° |
| H33 | C21 | H34 | 109.5° | 109.5° |
| O9 | C22 | O10 | 124.0° | 124.0° |
| C22 | O10 | H35 | 109.5° | 109.5° |
| C24 | C23 | O11 | 122.6° | 122.6° |
| C23 | C24 | C25 | 120.4° | 120.4° |
| C23 | C24 | N8 | 97.7° | 97.7° |
| C23 | C24 | H36 | 106.4° | 106.4° |
| C24 | C23 | N10 | 112.8° | 112.8° |
| O11 | C23 | N10 | 124.6° | 124.6° |
| C25 | C24 | N8 | 117.9° | 117.9° |
| C25 | C24 | H36 | 106.3° | 106.3° |
| C24 | C25 | C26 | 112.5° | 112.5° |
| C24 | C25 | H37 | 108.7° | 108.7° |
| C24 | C25 | H38 | 108.7° | 108.7° |
| N8 | C24 | H36 | 107.0° | 107.0° |
| C24 | N8 | H46 | 118.2° | 118.2° |
| C24 | N8 | C20 | 123.7° | 123.7° |
| C26 | C25 | H37 | 108.7° | 108.7° |
| C26 | C25 | H38 | 108.7° | 108.7° |
| C25 | C26 | C27 | 114.5° | 114.5° |
| C25 | C26 | H39 | 108.2° | 108.2° |
| C25 | C26 | H40 | 108.2° | 108.2° |
| H37 | C25 | H38 | 109.5° | 109.5° |
| C27 | C26 | H39 | 108.2° | 108.2° |
| C27 | C26 | H40 | 108.2° | 108.2° |
| C26 | C27 | N9 | 112.7° | 112.7° |
| C26 | C27 | H41 | 108.7° | 108.7° |
| C26 | C27 | H42 | 108.7° | 108.7° |
| H39 | C26 | H40 | 109.5° | 109.5° |
| N9 | C27 | H41 | 108.7° | 108.7° |
| N9 | C27 | H42 | 108.6° | 108.6° |
| C27 | N9 | C28 | 124.5° | 124.5° |
| C27 | N9 | O12 | 123.4° | 123.4° |
| H41 | C27 | H42 | 109.5° | 109.5° |
| C29 | C28 | N9 | 113.6° | 113.6° |
| C29 | C28 | O13 | 124.6° | 124.6° |
| C28 | C29 | H43 | 109.5° | 109.5° |
| C28 | C29 | H44 | 109.5° | 109.4° |
| C28 | C29 | H45 | 109.5° | 109.5° |
| N9 | C28 | O13 | 121.8° | 121.8° |
| C28 | N9 | O12 | 112.0° | 112.0° |
| C28 | O13 | FE1 | 111.9° | 111.9° |
| H43 | C29 | H44 | 109.4° | 109.5° |
| H43 | C29 | H45 | 109.4° | 109.5° |
| H44 | C29 | H45 | 109.5° | 109.4° |
| H46 | N8 | C20 | 118.2° | 118.2° |
| N9 | O12 | FE1 | 117.3° | 117.3° |
| C30 | N10 | H47 | 116.5° | 116.5° |
| N10 | C30 | C31 | 109.0° | 109.0° |
| N10 | C30 | C32 | 111.3° | 111.3° |
| N10 | C30 | H48 | 108.6° | 108.6° |
| C30 | N10 | C23 | 127.1° | 127.1° |
| H47 | N10 | C23 | 116.5° | 116.5° |
| C31 | C30 | C32 | 112.5° | 112.5° |
| C31 | C30 | H48 | 107.6° | 107.6° |
| C30 | C31 | O14 | 121.1° | 121.1° |
| C30 | C31 | N6 | 104.8° | 104.8° |
| C32 | C30 | H48 | 107.7° | 107.7° |
| C30 | C32 | O15 | 112.5° | 112.5° |
| C30 | C32 | H49 | 108.7° | 108.7° |
| C30 | C32 | H50 | 108.7° | 108.7° |
| O14 | C31 | N6 | 120.8° | 120.8° |
| O15 | C32 | H49 | 108.7° | 108.7° |
| O15 | C32 | H50 | 108.7° | 108.7° |
| C32 | O15 | H51 | 109.5° | 109.5° |
| H49 | C32 | H50 | 109.5° | 109.5° |
| O16 | C33 | O17 | 116.8° | 116.8° |
| O16 | C33 | C34 | 119.7° | 119.7° |
| O17 | C33 | C34 | 123.4° | 123.4° |
| C33 | O17 | H52 | 109.5° | 109.5° |
| C33 | C34 | C35 | 126.6° | 126.6° |
| C33 | C34 | H53 | 105.0° | 105.0° |
| C33 | C34 | H54 | 105.0° | 105.0° |
| C34 | C35 | C36 | 112.5° | 112.5° |
| C35 | C34 | H53 | 105.0° | 105.0° |
| C35 | C34 | H54 | 105.0° | 105.0° |
| C34 | C35 | H55 | 108.7° | 108.7° |
| C34 | C35 | H56 | 108.7° | 108.7° |
| C35 | C36 | O18 | 139.9° | 139.9° |
| C35 | C36 | N11 | 90.0° | 90.0° |
| C36 | C35 | H55 | 108.7° | 108.7° |
| C36 | C35 | H56 | 108.7° | 108.7° |
| O18 | C36 | N11 | 127.6° | 127.6° |
| C36 | N11 | C37 | 134.2° | 134.2° |
| C36 | N11 | H57 | 112.9° | 112.9° |
| N11 | C37 | C38 | 121.5° | 121.5° |
| N11 | C37 | C47 | 121.5° | 121.5° |
| C37 | N11 | H57 | 112.9° | 112.9° |
| C38 | C37 | C47 | 116.7° | 116.7° |
| C37 | C38 | C39 | 121.5° | 121.5° |
| C37 | C38 | H58 | 119.2° | 119.3° |
| C37 | C47 | N12 | 122.6° | 122.6° |
| C37 | C47 | N13 | 117.5° | 117.5° |
| C38 | C39 | C40 | 121.2° | 121.2° |
| C38 | C39 | C44 | 117.8° | 117.8° |
| C39 | C38 | H58 | 119.2° | 119.2° |
| C40 | C39 | C44 | 121.0° | 121.0° |
| C39 | C40 | C41 | 119.7° | 119.7° |
| C39 | C40 | H59 | 120.1° | 120.1° |
| C39 | C44 | C43 | 117.5° | 117.5° |
| C39 | C44 | N12 | 120.7° | 120.7° |
| C40 | C41 | O19 | 126.0° | 126.0° |
| C40 | C41 | C42 | 118.8° | 118.8° |
| C41 | C40 | H59 | 120.1° | 120.1° |
| O19 | C41 | C42 | 115.2° | 115.2° |
| C41 | O19 | FE1 | 114.3° | 114.3° |
| C41 | C42 | O20 | 116.0° | 116.0° |
| C41 | C42 | C43 | 121.5° | 121.5° |
| O20 | C42 | C43 | 122.5° | 122.5° |
| C42 | O20 | FE1 | 115.8° | 115.8° |
| C42 | C43 | C44 | 121.5° | 121.5° |
| C42 | C43 | H60 | 119.3° | 119.2° |
| C43 | C44 | N12 | 121.8° | 121.8° |
| C44 | C43 | H60 | 119.3° | 119.3° |
| C44 | N12 | C45 | 121.0° | 121.0° |
| C44 | N12 | C47 | 120.6° | 120.6° |
| C45 | N12 | C47 | 118.4° | 118.4° |
| N12 | C45 | C46 | 113.4° | 113.4° |
| N12 | C45 | C49 | 113.6° | 113.6° |
| N12 | C45 | H61 | 107.9° | 107.9° |
| N12 | C47 | N13 | 119.9° | 119.9° |
| C46 | C45 | C49 | 106.7° | 106.7° |
| C45 | C46 | O21 | 124.6° | 124.6° |
| C46 | C45 | H61 | 107.4° | 107.4° |
| C45 | C46 | N1 | 101.2° | 101.2° |
| C45 | C49 | C48 | 107.9° | 107.9° |
| C49 | C45 | H61 | 107.5° | 107.5° |
| C45 | C49 | H62 | 109.9° | 109.9° |
| C45 | C49 | H63 | 109.9° | 109.9° |
| O21 | C46 | N1 | 125.1° | 125.1° |
| C47 | N13 | C48 | 122.3° | 122.3° |
| C47 | N13 | H64 | 118.8° | 118.8° |
| N13 | C48 | C49 | 100.4° | 100.4° |
| C48 | N13 | H64 | 118.8° | 118.8° |
| N13 | C48 | H65 | 111.7° | 111.7° |
| N13 | C48 | H66 | 111.7° | 111.7° |
| C48 | C49 | H62 | 109.9° | 109.9° |
| C48 | C49 | H63 | 109.9° | 109.9° |
| C49 | C48 | H65 | 111.7° | 111.7° |
| C49 | C48 | H66 | 111.7° | 111.7° |
| H53 | C34 | H54 | 109.5° | 109.5° |
| H55 | C35 | H56 | 109.5° | 109.5° |
| H62 | C49 | H63 | 109.4° | 109.4° |
| H65 | C48 | H66 | 109.4° | 109.4° |
| O13 | FE1 | O12 | 73.3° | 73.3° |
| O13 | FE1 | O6 | 90.4° | 90.4° |
| O13 | FE1 | O5 | 167.4° | 167.4° |
| O13 | FE1 | O20 | 111.0° | 111.0° |
| O13 | FE1 | O19 | 91.0° | 91.0° |
| O12 | FE1 | O6 | 106.3° | 106.3° |
| O12 | FE1 | O5 | 98.0° | 98.0° |
| O12 | FE1 | O20 | 92.5° | 92.5° |
| O12 | FE1 | O19 | 157.1° | 157.1° |
| O6 | FE1 | O5 | 83.4° | 83.4° |
| O6 | FE1 | O20 | 155.0° | 155.0° |
| O6 | FE1 | O19 | 90.0° | 90.0° |
| O5 | FE1 | O20 | 77.8° | 77.8° |
| O5 | FE1 | O19 | 99.9° | 99.9° |
| O20 | FE1 | O19 | 77.4° | 77.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C46 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 120.4° | 120.4° |
| N1 | C1 | C2 | H2 | 117.1° | 117.1° |
| N1 | C1 | C3 | H2 | 120.4° | 120.4° |
| N1 | C1 | C2 | O1 | 68.7° | 68.7° |
| N1 | C1 | C3 | O2 | 131.9° | 131.9° |
| N1 | C1 | C3 | H3 | 11.3° | 11.3° |
| N1 | C1 | C3 | H4 | 107.4° | 107.4° |
| C1 | N1 | C46 | C45 | 153.5° | 153.5° |
| C1 | N1 | C46 | O21 | 58.7° | 58.7° |
| N1 | C1 | C2 | N2 | 113.3° | 113.3° |
| H1 | N1 | C1 | C2 | 27.9° | 27.9° |
| H1 | N1 | C1 | C3 | 95.4° | 95.4° |
| H1 | N1 | C1 | H2 | 144.7° | 144.7° |
| H1 | N1 | C46 | C45 | 26.4° | 26.4° |
| H1 | N1 | C46 | O21 | 121.3° | 121.3° |
| C2 | C1 | C3 | H2 | 122.8° | 122.8° |
| C1 | C2 | O1 | N2 | 177.9° | 177.9° |
| C2 | C1 | C3 | O2 | 15.1° | 15.1° |
| C2 | C1 | C3 | H3 | 105.5° | 105.5° |
| C2 | C1 | C3 | H4 | 135.8° | 135.8° |
| C1 | C2 | N2 | C4 | 148.8° | 148.8° |
| C1 | C2 | N2 | H6 | 31.2° | 31.2° |
| C2 | C1 | N1 | C46 | 152.1° | 152.1° |
| C3 | C1 | C2 | O1 | 170.9° | 170.9° |
| C1 | C3 | O2 | H3 | 120.6° | 120.6° |
| C1 | C3 | O2 | H4 | 120.6° | 120.6° |
| C1 | C3 | H3 | H4 | 118.1° | 118.1° |
| C1 | C3 | O2 | H5 | 180.0° | 180.0° |
| C3 | C1 | C2 | N2 | 7.1° | 7.1° |
| C3 | C1 | N1 | C46 | 84.6° | 84.6° |
| H2 | C1 | C2 | O1 | 48.4° | 48.4° |
| H2 | C1 | C3 | O2 | 107.6° | 107.6° |
| H2 | C1 | C3 | H3 | 131.7° | 131.7° |
| H2 | C1 | C3 | H4 | 13.0° | 13.0° |
| H2 | C1 | C2 | N2 | 129.7° | 129.7° |
| H2 | C1 | N1 | C46 | 35.4° | 35.4° |
| O1 | C2 | N2 | C4 | 33.3° | 33.3° |
| O1 | C2 | N2 | H6 | 146.7° | 146.7° |
| O2 | C3 | H3 | H4 | 118.1° | 118.1° |
| H3 | C3 | O2 | H5 | 59.4° | 59.4° |
| H4 | C3 | O2 | H5 | 59.3° | 59.3° |
| C4 | N2 | H6 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 135.1° | 135.1° |
| N2 | C4 | C5 | H7 | 116.2° | 116.1° |
| N2 | C4 | C6 | H7 | 109.1° | 109.0° |
| N2 | C4 | C5 | O3 | 167.3° | 167.3° |
| N2 | C4 | C6 | H8 | 180.0° | 180.0° |
| N2 | C4 | C6 | H9 | 60.0° | 60.0° |
| N2 | C4 | C6 | H10 | 60.0° | 60.0° |
| N2 | C4 | C5 | N3 | 12.1° | 12.1° |
| H6 | N2 | C4 | C5 | 113.5° | 113.5° |
| H6 | N2 | C4 | C6 | 22.1° | 22.1° |
| H6 | N2 | C4 | H7 | 130.8° | 130.7° |
| C5 | C4 | C6 | H7 | 108.5° | 108.6° |
| C4 | C5 | O3 | N3 | 179.4° | 179.4° |
| C5 | C4 | C6 | H8 | 37.6° | 37.6° |
| C5 | C4 | C6 | H9 | 157.6° | 157.6° |
| C5 | C4 | C6 | H10 | 82.4° | 82.4° |
| C4 | C5 | N3 | C8 | 178.5° | 178.5° |
| C4 | C5 | N3 | H21 | 1.5° | 1.5° |
| C5 | C4 | N2 | C2 | 66.5° | 66.5° |
| C6 | C4 | C5 | O3 | 57.6° | 57.6° |
| C4 | C6 | H8 | H9 | 120.0° | 120.0° |
| C4 | C6 | H8 | H10 | 120.0° | 120.0° |
| C4 | C6 | H9 | H10 | 120.0° | 120.0° |
| C6 | C4 | N2 | C2 | 157.9° | 157.9° |
| C6 | C4 | C5 | N3 | 123.0° | 123.0° |
| H7 | C4 | C5 | O3 | 51.2° | 51.2° |
| H7 | C4 | C6 | H8 | 70.9° | 70.9° |
| H7 | C4 | C6 | H9 | 49.1° | 49.0° |
| H7 | C4 | C6 | H10 | 169.1° | 169.1° |
| H7 | C4 | N2 | C2 | 49.2° | 49.2° |
| H7 | C4 | C5 | N3 | 128.3° | 128.2° |
| O3 | C5 | N3 | C8 | 2.1° | 2.1° |
| O3 | C5 | N3 | H21 | 177.9° | 177.9° |
| H8 | C6 | H9 | H10 | 120.0° | 120.0° |
| C8 | C7 | O4 | N5 | 178.9° | 178.9° |
| C7 | C8 | C9 | N3 | 128.1° | 128.1° |
| C7 | C8 | C9 | H11 | 113.8° | 113.8° |
| C7 | C8 | N3 | H11 | 118.2° | 118.2° |
| C7 | C8 | C9 | C10 | 143.8° | 143.8° |
| C7 | C8 | C9 | H12 | 95.6° | 95.6° |
| C7 | C8 | C9 | H13 | 23.3° | 23.3° |
| C7 | C8 | N3 | H21 | 117.3° | 117.3° |
| C8 | C7 | N5 | C14 | 161.1° | 161.1° |
| C8 | C7 | N5 | H22 | 18.9° | 18.9° |
| C7 | C8 | N3 | C5 | 62.7° | 62.7° |
| O4 | C7 | C8 | C9 | 27.2° | 27.2° |
| O4 | C7 | C8 | N3 | 100.9° | 100.9° |
| O4 | C7 | C8 | H11 | 140.8° | 140.8° |
| O4 | C7 | N5 | C14 | 20.0° | 20.0° |
| O4 | C7 | N5 | H22 | 160.0° | 160.0° |
| C9 | C8 | N3 | H11 | 117.9° | 117.9° |
| C8 | C9 | C10 | H12 | 120.6° | 120.5° |
| C8 | C9 | C10 | H13 | 120.6° | 120.6° |
| C8 | C9 | H12 | H13 | 118.2° | 118.2° |
| C8 | C9 | C10 | C11 | 174.0° | 174.0° |
| C8 | C9 | C10 | H14 | 65.2° | 65.2° |
| C8 | C9 | C10 | H15 | 53.2° | 53.2° |
| C9 | C8 | N3 | H21 | 118.8° | 118.8° |
| C9 | C8 | N3 | C5 | 61.1° | 61.1° |
| C9 | C8 | C7 | N5 | 151.7° | 151.7° |
| N3 | C8 | C9 | C10 | 88.1° | 88.1° |
| N3 | C8 | C9 | H12 | 32.5° | 32.5° |
| N3 | C8 | C9 | H13 | 151.4° | 151.4° |
| C8 | N3 | H21 | C5 | 180.0° | 180.0° |
| N3 | C8 | C7 | N5 | 80.2° | 80.2° |
| H11 | C8 | C9 | C10 | 30.0° | 30.0° |
| H11 | C8 | C9 | H12 | 150.6° | 150.6° |
| H11 | C8 | C9 | H13 | 90.5° | 90.5° |
| H11 | C8 | N3 | H21 | 1.0° | 1.0° |
| H11 | C8 | N3 | C5 | 179.0° | 179.0° |
| H11 | C8 | C7 | N5 | 38.1° | 38.1° |
| C10 | C9 | H12 | H13 | 118.2° | 118.3° |
| C9 | C10 | C11 | H14 | 120.8° | 120.8° |
| C9 | C10 | C11 | H15 | 120.8° | 120.8° |
| C9 | C10 | H14 | H15 | 117.5° | 117.5° |
| C9 | C10 | C11 | N4 | 58.4° | 58.4° |
| C9 | C10 | C11 | H16 | 62.1° | 62.1° |
| C9 | C10 | C11 | H17 | 178.9° | 178.9° |
| H12 | C9 | C10 | C11 | 53.4° | 53.4° |
| H12 | C9 | C10 | H14 | 174.2° | 174.3° |
| H12 | C9 | C10 | H15 | 67.4° | 67.4° |
| H13 | C9 | C10 | C11 | 65.5° | 65.5° |
| H13 | C9 | C10 | H14 | 55.4° | 55.4° |
| H13 | C9 | C10 | H15 | 173.7° | 173.7° |
| C11 | C10 | H14 | H15 | 117.5° | 117.5° |
| C10 | C11 | N4 | H16 | 120.5° | 120.5° |
| C10 | C11 | N4 | H17 | 120.5° | 120.5° |
| C10 | C11 | H16 | H17 | 118.4° | 118.4° |
| C10 | C11 | N4 | C12 | 144.1° | 144.1° |
| C10 | C11 | N4 | O5 | 37.7° | 37.7° |
| H14 | C10 | C11 | N4 | 179.2° | 179.2° |
| H14 | C10 | C11 | H16 | 58.7° | 58.7° |
| H14 | C10 | C11 | H17 | 60.3° | 60.3° |
| H15 | C10 | C11 | N4 | 62.4° | 62.4° |
| H15 | C10 | C11 | H16 | 177.1° | 177.1° |
| H15 | C10 | C11 | H17 | 58.1° | 58.1° |
| N4 | C11 | H16 | H17 | 118.4° | 118.4° |
| C11 | N4 | C12 | C13 | 0.3° | 0.3° |
| C11 | N4 | C12 | O5 | 178.2° | 178.2° |
| C11 | N4 | C12 | O6 | 179.3° | 179.3° |
| C11 | N4 | O5 | FE1 | 162.3° | 162.3° |
| H16 | C11 | N4 | C12 | 23.6° | 23.6° |
| H16 | C11 | N4 | O5 | 158.2° | 158.2° |
| H17 | C11 | N4 | C12 | 95.4° | 95.4° |
| H17 | C11 | N4 | O5 | 82.8° | 82.8° |
| C13 | C12 | N4 | O6 | 179.6° | 179.6° |
| C12 | C13 | H18 | H19 | 120.0° | 120.0° |
| C12 | C13 | H18 | H20 | 120.0° | 120.0° |
| C12 | C13 | H19 | H20 | 120.0° | 120.0° |
| C13 | C12 | N4 | O5 | 178.6° | 178.6° |
| C13 | C12 | O6 | FE1 | 162.2° | 162.2° |
| N4 | C12 | C13 | H18 | 179.7° | 179.7° |
| N4 | C12 | C13 | H19 | 60.3° | 60.3° |
| N4 | C12 | C13 | H20 | 59.7° | 59.7° |
| N4 | C12 | O6 | FE1 | 18.1° | 18.1° |
| C12 | N4 | O5 | FE1 | 19.5° | 19.5° |
| O6 | C12 | C13 | H18 | 0.0° | 0.0° |
| O6 | C12 | C13 | H19 | 120.0° | 120.0° |
| O6 | C12 | C13 | H20 | 120.0° | 120.0° |
| O6 | C12 | N4 | O5 | 1.1° | 1.1° |
| C12 | O6 | FE1 | O13 | 148.5° | 148.5° |
| C12 | O6 | FE1 | O12 | 75.9° | 75.9° |
| C12 | O6 | FE1 | O5 | 20.5° | 20.5° |
| C12 | O6 | FE1 | O20 | 61.7° | 61.7° |
| C12 | O6 | FE1 | O19 | 120.5° | 120.5° |
| H18 | C13 | H19 | H20 | 120.0° | 120.0° |
| N4 | O5 | FE1 | O13 | 38.8° | 38.8° |
| N4 | O5 | FE1 | O12 | 83.7° | 83.7° |
| N4 | O5 | FE1 | O6 | 21.9° | 21.9° |
| N4 | O5 | FE1 | O20 | 174.6° | 174.6° |
| N4 | O5 | FE1 | O19 | 110.7° | 110.7° |
| C14 | N5 | H22 | C7 | 180.0° | 180.0° |
| N5 | C14 | C15 | C18 | 120.9° | 120.9° |
| N5 | C14 | C15 | H23 | 121.4° | 121.4° |
| N5 | C14 | C18 | H23 | 117.5° | 117.5° |
| N5 | C14 | C15 | C16 | 173.3° | 173.3° |
| N5 | C14 | C15 | H24 | 52.6° | 52.6° |
| N5 | C14 | C15 | H25 | 66.0° | 66.0° |
| N5 | C14 | C18 | O7 | 21.2° | 21.2° |
| N5 | C14 | C18 | N7 | 158.8° | 158.8° |
| H22 | N5 | C14 | C15 | 117.3° | 117.3° |
| H22 | N5 | C14 | C18 | 121.1° | 121.1° |
| H22 | N5 | C14 | H23 | 3.8° | 3.8° |
| C15 | C14 | C18 | H23 | 117.5° | 117.5° |
| C14 | C15 | C16 | H24 | 120.7° | 120.7° |
| C14 | C15 | C16 | H25 | 120.7° | 120.7° |
| C14 | C15 | H24 | H25 | 117.7° | 117.7° |
| C14 | C15 | C16 | C17 | 149.5° | 149.5° |
| C14 | C15 | C16 | H26 | 28.4° | 28.4° |
| C14 | C15 | C16 | H27 | 89.3° | 89.3° |
| C15 | C14 | C18 | O7 | 146.2° | 146.2° |
| C15 | C14 | N5 | C7 | 62.7° | 62.7° |
| C15 | C14 | C18 | N7 | 33.8° | 33.8° |
| C18 | C14 | C15 | C16 | 65.8° | 65.8° |
| C18 | C14 | C15 | H24 | 173.4° | 173.4° |
| C18 | C14 | C15 | H25 | 54.9° | 54.9° |
| C14 | C18 | O7 | N7 | 180.0° | 180.0° |
| C14 | C18 | N7 | C19 | 176.8° | 176.8° |
| C14 | C18 | N7 | H31 | 3.2° | 3.2° |
| C18 | C14 | N5 | C7 | 58.9° | 58.9° |
| H23 | C14 | C15 | C16 | 51.9° | 51.9° |
| H23 | C14 | C15 | H24 | 68.9° | 68.9° |
| H23 | C14 | C15 | H25 | 172.6° | 172.6° |
| H23 | C14 | C18 | O7 | 96.3° | 96.3° |
| H23 | C14 | N5 | C7 | 176.2° | 176.2° |
| H23 | C14 | C18 | N7 | 83.7° | 83.7° |
| C16 | C15 | H24 | H25 | 117.7° | 117.7° |
| C15 | C16 | C17 | H26 | 121.1° | 121.1° |
| C15 | C16 | C17 | H27 | 121.1° | 121.1° |
| C15 | C16 | H26 | H27 | 116.5° | 116.5° |
| C15 | C16 | C17 | N6 | 92.9° | 92.9° |
| C15 | C16 | C17 | H28 | 146.4° | 146.4° |
| C15 | C16 | C17 | H29 | 27.8° | 27.8° |
| H24 | C15 | C16 | C17 | 89.7° | 89.7° |
| H24 | C15 | C16 | H26 | 149.2° | 149.2° |
| H24 | C15 | C16 | H27 | 31.4° | 31.4° |
| H25 | C15 | C16 | C17 | 28.9° | 28.9° |
| H25 | C15 | C16 | H26 | 92.2° | 92.2° |
| H25 | C15 | C16 | H27 | 150.0° | 150.0° |
| C17 | C16 | H26 | H27 | 116.5° | 116.5° |
| C16 | C17 | N6 | H28 | 120.7° | 120.7° |
| C16 | C17 | N6 | H29 | 120.7° | 120.7° |
| C16 | C17 | H28 | H29 | 117.9° | 117.9° |
| C16 | C17 | N6 | H30 | 115.4° | 115.4° |
| C16 | C17 | N6 | C31 | 64.7° | 64.7° |
| H26 | C16 | C17 | N6 | 28.2° | 28.2° |
| H26 | C16 | C17 | H28 | 92.5° | 92.5° |
| H26 | C16 | C17 | H29 | 148.9° | 148.9° |
| H27 | C16 | C17 | N6 | 146.0° | 146.0° |
| H27 | C16 | C17 | H28 | 25.3° | 25.3° |
| H27 | C16 | C17 | H29 | 93.3° | 93.3° |
| N6 | C17 | H28 | H29 | 117.9° | 117.9° |
| C17 | N6 | H30 | C31 | 180.0° | 180.0° |
| C17 | N6 | C31 | C30 | 174.8° | 174.8° |
| C17 | N6 | C31 | O14 | 33.6° | 33.6° |
| H28 | C17 | N6 | H30 | 124.0° | 124.0° |
| H28 | C17 | N6 | C31 | 56.0° | 56.0° |
| H29 | C17 | N6 | H30 | 5.3° | 5.3° |
| H29 | C17 | N6 | C31 | 174.7° | 174.7° |
| H30 | N6 | C31 | C30 | 5.2° | 5.2° |
| H30 | N6 | C31 | O14 | 146.4° | 146.4° |
| O7 | C18 | N7 | C19 | 3.3° | 3.3° |
| O7 | C18 | N7 | H31 | 176.7° | 176.7° |
| C19 | N7 | H31 | C18 | 180.0° | 180.0° |
| N7 | C19 | C20 | C21 | 138.5° | 138.5° |
| N7 | C19 | C20 | H32 | 110.8° | 110.8° |
| N7 | C19 | C21 | H32 | 111.2° | 111.2° |
| N7 | C19 | C20 | O8 | 135.0° | 135.0° |
| N7 | C19 | C21 | C22 | 62.2° | 62.2° |
| N7 | C19 | C21 | H33 | 58.4° | 58.4° |
| N7 | C19 | C21 | H34 | 177.2° | 177.2° |
| N7 | C19 | C20 | N8 | 39.3° | 39.3° |
| H31 | N7 | C19 | C20 | 128.2° | 128.2° |
| H31 | N7 | C19 | C21 | 92.9° | 92.9° |
| H31 | N7 | C19 | H32 | 17.8° | 17.8° |
| C20 | C19 | C21 | H32 | 110.8° | 110.8° |
| C19 | C20 | O8 | N8 | 173.6° | 173.6° |
| C20 | C19 | C21 | C22 | 75.8° | 75.8° |
| C20 | C19 | C21 | H33 | 163.5° | 163.5° |
| C20 | C19 | C21 | H34 | 44.7° | 44.7° |
| C19 | C20 | N8 | C24 | 127.7° | 127.7° |
| C19 | C20 | N8 | H46 | 52.3° | 52.3° |
| C20 | C19 | N7 | C18 | 51.8° | 51.8° |
| C21 | C19 | C20 | O8 | 3.5° | 3.5° |
| C19 | C21 | C22 | H33 | 120.6° | 120.6° |
| C19 | C21 | C22 | H34 | 120.6° | 120.6° |
| C19 | C21 | H33 | H34 | 118.1° | 118.1° |
| C19 | C21 | C22 | O9 | 56.8° | 56.8° |
| C19 | C21 | C22 | O10 | 124.4° | 124.4° |
| C21 | C19 | N7 | C18 | 87.1° | 87.1° |
| C21 | C19 | C20 | N8 | 177.8° | 177.8° |
| H32 | C19 | C20 | O8 | 114.2° | 114.2° |
| H32 | C19 | C21 | C22 | 173.3° | 173.3° |
| H32 | C19 | C21 | H33 | 52.7° | 52.7° |
| H32 | C19 | C21 | H34 | 66.1° | 66.1° |
| H32 | C19 | N7 | C18 | 162.2° | 162.2° |
| H32 | C19 | C20 | N8 | 71.5° | 71.5° |
| O8 | C20 | N8 | C24 | 58.1° | 58.1° |
| O8 | C20 | N8 | H46 | 121.9° | 121.9° |
| C22 | C21 | H33 | H34 | 118.2° | 118.2° |
| C21 | C22 | O9 | O10 | 178.7° | 178.7° |
| C21 | C22 | O10 | H35 | 178.7° | 178.7° |
| H33 | C21 | C22 | O9 | 177.4° | 177.4° |
| H33 | C21 | C22 | O10 | 3.8° | 3.8° |
| H34 | C21 | C22 | O9 | 63.7° | 63.7° |
| H34 | C21 | C22 | O10 | 115.0° | 115.0° |
| O9 | C22 | O10 | H35 | 0.0° | 0.0° |
| C24 | C23 | O11 | N10 | 179.7° | 179.7° |
| C23 | C24 | C25 | N8 | 119.1° | 119.1° |
| C23 | C24 | C25 | H36 | 120.9° | 120.9° |
| C23 | C24 | N8 | H36 | 109.9° | 109.9° |
| C23 | C24 | C25 | C26 | 174.3° | 174.3° |
| C23 | C24 | C25 | H37 | 53.9° | 53.9° |
| C23 | C24 | C25 | H38 | 65.2° | 65.2° |
| C23 | C24 | N8 | H46 | 121.0° | 121.0° |
| C24 | C23 | N10 | C30 | 154.2° | 154.2° |
| C24 | C23 | N10 | H47 | 25.8° | 25.9° |
| C23 | C24 | N8 | C20 | 59.0° | 59.0° |
| O11 | C23 | C24 | C25 | 2.9° | 2.9° |
| O11 | C23 | C24 | N8 | 125.9° | 125.9° |
| O11 | C23 | C24 | H36 | 123.8° | 123.7° |
| O11 | C23 | N10 | C30 | 26.1° | 26.1° |
| O11 | C23 | N10 | H47 | 153.9° | 153.9° |
| C25 | C24 | N8 | H36 | 119.6° | 119.7° |
| C24 | C25 | C26 | H37 | 120.5° | 120.4° |
| C24 | C25 | C26 | H38 | 120.4° | 120.4° |
| C24 | C25 | H37 | H38 | 118.6° | 118.6° |
| C24 | C25 | C26 | C27 | 89.0° | 89.0° |
| C24 | C25 | C26 | H39 | 31.7° | 31.7° |
| C24 | C25 | C26 | H40 | 150.2° | 150.2° |
| C25 | C24 | N8 | H46 | 108.5° | 108.5° |
| C25 | C24 | N8 | C20 | 71.5° | 71.5° |
| C25 | C24 | C23 | N10 | 176.8° | 176.8° |
| N8 | C24 | C25 | C26 | 55.2° | 55.2° |
| N8 | C24 | C25 | H37 | 65.3° | 65.2° |
| N8 | C24 | C25 | H38 | 175.7° | 175.7° |
| C24 | N8 | H46 | C20 | 180.0° | 180.0° |
| N8 | C24 | C23 | N10 | 54.3° | 54.3° |
| H36 | C24 | C25 | C26 | 64.8° | 64.8° |
| H36 | C24 | C25 | H37 | 174.8° | 174.8° |
| H36 | C24 | C25 | H38 | 55.7° | 55.6° |
| H36 | C24 | N8 | H46 | 11.1° | 11.1° |
| H36 | C24 | N8 | C20 | 168.9° | 168.9° |
| H36 | C24 | C23 | N10 | 56.0° | 56.0° |
| C26 | C25 | H37 | H38 | 118.6° | 118.6° |
| C25 | C26 | C27 | H39 | 120.8° | 120.8° |
| C25 | C26 | C27 | H40 | 120.7° | 120.7° |
| C25 | C26 | H39 | H40 | 117.7° | 117.7° |
| C25 | C26 | C27 | N9 | 160.4° | 160.4° |
| C25 | C26 | C27 | H41 | 40.0° | 40.0° |
| C25 | C26 | C27 | H42 | 79.1° | 79.1° |
| H37 | C25 | C26 | C27 | 150.5° | 150.5° |
| H37 | C25 | C26 | H39 | 88.7° | 88.7° |
| H37 | C25 | C26 | H40 | 29.8° | 29.8° |
| H38 | C25 | C26 | C27 | 31.4° | 31.4° |
| H38 | C25 | C26 | H39 | 152.1° | 152.1° |
| H38 | C25 | C26 | H40 | 89.4° | 89.4° |
| C27 | C26 | H39 | H40 | 117.7° | 117.7° |
| C26 | C27 | N9 | H41 | 120.5° | 120.5° |
| C26 | C27 | N9 | H42 | 120.5° | 120.5° |
| C26 | C27 | H41 | H42 | 118.6° | 118.6° |
| C26 | C27 | N9 | C28 | 115.9° | 115.9° |
| C26 | C27 | N9 | O12 | 66.9° | 66.9° |
| H39 | C26 | C27 | N9 | 78.8° | 78.8° |
| H39 | C26 | C27 | H41 | 160.7° | 160.7° |
| H39 | C26 | C27 | H42 | 41.6° | 41.6° |
| H40 | C26 | C27 | N9 | 39.7° | 39.7° |
| H40 | C26 | C27 | H41 | 80.8° | 80.8° |
| H40 | C26 | C27 | H42 | 160.1° | 160.1° |
| N9 | C27 | H41 | H42 | 118.5° | 118.5° |
| C27 | N9 | C28 | C29 | 2.4° | 2.4° |
| C27 | N9 | C28 | O12 | 177.5° | 177.5° |
| C27 | N9 | C28 | O13 | 179.1° | 179.1° |
| C27 | N9 | O12 | FE1 | 163.8° | 163.8° |
| H41 | C27 | N9 | C28 | 4.6° | 4.6° |
| H41 | C27 | N9 | O12 | 172.6° | 172.6° |
| H42 | C27 | N9 | C28 | 123.6° | 123.6° |
| H42 | C27 | N9 | O12 | 53.6° | 53.6° |
| C29 | C28 | N9 | O13 | 178.6° | 178.6° |
| C28 | C29 | H43 | H44 | 120.0° | 120.0° |
| C28 | C29 | H43 | H45 | 120.0° | 120.0° |
| C28 | C29 | H44 | H45 | 120.0° | 120.0° |
| C29 | C28 | N9 | O12 | 179.9° | 179.9° |
| C29 | C28 | O13 | FE1 | 166.1° | 166.1° |
| N9 | C28 | C29 | H43 | 178.5° | 178.5° |
| N9 | C28 | C29 | H44 | 58.5° | 58.5° |
| N9 | C28 | C29 | H45 | 61.5° | 61.5° |
| N9 | C28 | O13 | FE1 | 15.6° | 15.6° |
| C28 | N9 | O12 | FE1 | 13.7° | 13.7° |
| O13 | C28 | C29 | H43 | 0.0° | 0.0° |
| O13 | C28 | C29 | H44 | 120.0° | 120.0° |
| O13 | C28 | C29 | H45 | 120.0° | 120.0° |
| O13 | C28 | N9 | O12 | 1.6° | 1.6° |
| C28 | O13 | FE1 | O12 | 15.9° | 15.9° |
| C28 | O13 | FE1 | O6 | 91.1° | 91.1° |
| C28 | O13 | FE1 | O5 | 31.0° | 31.0° |
| C28 | O13 | FE1 | O20 | 102.1° | 102.1° |
| C28 | O13 | FE1 | O19 | 178.9° | 178.9° |
| H43 | C29 | H44 | H45 | 120.0° | 120.0° |
| N9 | O12 | FE1 | O13 | 16.6° | 16.6° |
| N9 | O12 | FE1 | O6 | 68.8° | 68.8° |
| N9 | O12 | FE1 | O5 | 154.1° | 154.1° |
| N9 | O12 | FE1 | O20 | 127.8° | 127.8° |
| N9 | O12 | FE1 | O19 | 65.0° | 65.0° |
| C30 | N10 | H47 | C23 | 180.0° | 180.0° |
| N10 | C30 | C31 | C32 | 123.9° | 123.9° |
| N10 | C30 | C31 | H48 | 117.6° | 117.6° |
| N10 | C30 | C32 | H48 | 119.0° | 119.0° |
| N10 | C30 | C31 | O14 | 105.7° | 105.7° |
| N10 | C30 | C32 | O15 | 159.8° | 159.8° |
| N10 | C30 | C32 | H49 | 79.7° | 79.7° |
| N10 | C30 | C32 | H50 | 39.4° | 39.4° |
| N10 | C30 | C31 | N6 | 35.4° | 35.4° |
| H47 | N10 | C30 | C31 | 30.0° | 30.1° |
| H47 | N10 | C30 | C32 | 154.6° | 154.7° |
| H47 | N10 | C30 | H48 | 87.0° | 86.9° |
| C31 | C30 | C32 | H48 | 118.5° | 118.5° |
| C30 | C31 | O14 | N6 | 135.0° | 135.0° |
| C31 | C30 | C32 | O15 | 37.2° | 37.2° |
| C31 | C30 | C32 | H49 | 157.7° | 157.7° |
| C31 | C30 | C32 | H50 | 83.2° | 83.2° |
| C31 | C30 | N10 | C23 | 150.0° | 150.0° |
| C32 | C30 | C31 | O14 | 18.2° | 18.2° |
| C30 | C32 | O15 | H49 | 120.5° | 120.5° |
| C30 | C32 | O15 | H50 | 120.4° | 120.4° |
| C30 | C32 | H49 | H50 | 118.6° | 118.6° |
| C30 | C32 | O15 | H51 | 40.7° | 40.7° |
| C32 | C30 | C31 | N6 | 159.3° | 159.3° |
| C32 | C30 | N10 | C23 | 25.4° | 25.4° |
| H48 | C30 | C31 | O14 | 136.7° | 136.7° |
| H48 | C30 | C32 | O15 | 81.2° | 81.2° |
| H48 | C30 | C32 | H49 | 39.2° | 39.2° |
| H48 | C30 | C32 | H50 | 158.3° | 158.3° |
| H48 | C30 | C31 | N6 | 82.2° | 82.2° |
| H48 | C30 | N10 | C23 | 93.0° | 93.0° |
| O15 | C32 | H49 | H50 | 118.6° | 118.6° |
| H49 | C32 | O15 | H51 | 161.1° | 161.1° |
| H50 | C32 | O15 | H51 | 79.7° | 79.8° |
| O16 | C33 | O17 | C34 | 176.2° | 176.2° |
| O16 | C33 | C34 | C35 | 140.3° | 140.3° |
| O16 | C33 | O17 | H52 | 0.0° | 0.0° |
| O16 | C33 | C34 | H53 | 18.0° | 18.0° |
| O16 | C33 | C34 | H54 | 97.5° | 97.5° |
| O17 | C33 | C34 | C35 | 43.6° | 43.6° |
| O17 | C33 | C34 | H53 | 165.9° | 165.9° |
| O17 | C33 | C34 | H54 | 78.6° | 78.6° |
| C33 | C34 | C35 | H53 | 122.3° | 122.3° |
| C33 | C34 | C35 | H54 | 122.3° | 122.3° |
| C33 | C34 | C35 | C36 | 134.2° | 134.2° |
| C34 | C33 | O17 | H52 | 176.2° | 176.2° |
| C33 | C34 | H53 | H54 | 112.4° | 112.4° |
| C33 | C34 | C35 | H55 | 13.7° | 13.7° |
| C33 | C34 | C35 | H56 | 105.4° | 105.4° |
| C34 | C35 | C36 | H55 | 120.5° | 120.5° |
| C34 | C35 | C36 | H56 | 120.5° | 120.5° |
| C34 | C35 | C36 | O18 | 132.0° | 132.0° |
| C34 | C35 | C36 | N11 | 67.0° | 67.0° |
| C35 | C34 | H53 | H54 | 112.3° | 112.3° |
| C34 | C35 | H55 | H56 | 118.6° | 118.6° |
| C35 | C36 | O18 | N11 | 155.8° | 155.8° |
| C35 | C36 | N11 | C37 | 161.3° | 161.3° |
| C36 | C35 | C34 | H53 | 103.6° | 103.6° |
| C36 | C35 | C34 | H54 | 11.9° | 11.9° |
| C36 | C35 | H55 | H56 | 118.6° | 118.6° |
| C35 | C36 | N11 | H57 | 18.7° | 18.6° |
| O18 | C36 | N11 | C37 | 3.3° | 3.3° |
| O18 | C36 | C35 | H55 | 107.6° | 107.6° |
| O18 | C36 | C35 | H56 | 11.5° | 11.5° |
| O18 | C36 | N11 | H57 | 176.6° | 176.7° |
| C36 | N11 | C37 | H57 | 180.0° | 180.0° |
| C36 | N11 | C37 | C38 | 108.2° | 108.2° |
| C36 | N11 | C37 | C47 | 77.8° | 77.8° |
| N11 | C36 | C35 | H55 | 53.5° | 53.5° |
| N11 | C36 | C35 | H56 | 172.6° | 172.6° |
| N11 | C37 | C38 | C47 | 174.3° | 174.3° |
| N11 | C37 | C38 | C39 | 175.6° | 175.6° |
| N11 | C37 | C47 | N12 | 176.0° | 176.0° |
| N11 | C37 | C47 | N13 | 5.1° | 5.1° |
| N11 | C37 | C38 | H58 | 4.4° | 4.4° |
| C37 | C38 | C39 | H58 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 178.7° | 178.7° |
| C37 | C38 | C39 | C44 | 1.3° | 1.3° |
| C38 | C37 | C47 | N12 | 1.8° | 1.8° |
| C38 | C37 | C47 | N13 | 179.3° | 179.3° |
| C38 | C37 | N11 | H57 | 71.8° | 71.8° |
| C47 | C37 | C38 | C39 | 1.3° | 1.3° |
| C37 | C47 | N12 | C44 | 2.2° | 2.2° |
| C37 | C47 | N12 | C45 | 178.8° | 178.8° |
| C37 | C47 | N12 | N13 | 178.9° | 178.9° |
| C37 | C47 | N13 | C48 | 154.8° | 154.8° |
| C47 | C37 | N11 | H57 | 102.2° | 102.2° |
| C47 | C37 | C38 | H58 | 178.7° | 178.7° |
| C37 | C47 | N13 | H64 | 25.2° | 25.2° |
| C38 | C39 | C40 | C44 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 179.4° | 179.4° |
| C38 | C39 | C44 | C43 | 180.0° | 180.0° |
| C38 | C39 | C44 | N12 | 1.6° | 1.6° |
| C38 | C39 | C40 | H59 | 0.6° | 0.6° |
| C39 | C40 | C41 | H59 | 180.0° | 180.0° |
| C39 | C40 | C41 | O19 | 179.7° | 179.7° |
| C39 | C40 | C41 | C42 | 0.6° | 0.6° |
| C40 | C39 | C44 | C43 | 0.0° | 0.0° |
| C40 | C39 | C44 | N12 | 178.4° | 178.4° |
| C40 | C39 | C38 | H58 | 1.3° | 1.3° |
| C44 | C39 | C40 | C41 | 0.6° | 0.6° |
| C39 | C44 | C43 | C42 | 0.5° | 0.5° |
| C39 | C44 | C43 | N12 | 178.4° | 178.4° |
| C39 | C44 | N12 | C45 | 179.0° | 179.0° |
| C39 | C44 | N12 | C47 | 2.1° | 2.1° |
| C44 | C39 | C38 | H58 | 178.7° | 178.8° |
| C44 | C39 | C40 | H59 | 179.4° | 179.4° |
| C39 | C44 | C43 | H60 | 179.5° | 179.5° |
| C40 | C41 | O19 | C42 | 179.1° | 179.1° |
| C40 | C41 | C42 | O20 | 179.9° | 179.9° |
| C40 | C41 | C42 | C43 | 0.1° | 0.1° |
| C40 | C41 | O19 | FE1 | 171.4° | 171.4° |
| O19 | C41 | C42 | O20 | 0.9° | 0.9° |
| O19 | C41 | C42 | C43 | 179.3° | 179.3° |
| O19 | C41 | C40 | H59 | 0.3° | 0.3° |
| C41 | O19 | FE1 | O13 | 101.8° | 101.8° |
| C41 | O19 | FE1 | O12 | 56.1° | 56.1° |
| C41 | O19 | FE1 | O6 | 167.8° | 167.8° |
| C41 | O19 | FE1 | O5 | 84.5° | 84.5° |
| C41 | O19 | FE1 | O20 | 9.5° | 9.5° |
| C41 | C42 | O20 | C43 | 179.8° | 179.8° |
| C41 | C42 | C43 | C44 | 0.5° | 0.5° |
| C42 | C41 | C40 | H59 | 179.4° | 179.4° |
| C41 | C42 | C43 | H60 | 179.6° | 179.6° |
| C41 | C42 | O20 | FE1 | 9.3° | 9.3° |
| C42 | C41 | O19 | FE1 | 7.8° | 7.8° |
| O20 | C42 | C43 | C44 | 179.4° | 179.4° |
| O20 | C42 | C43 | H60 | 0.6° | 0.6° |
| C42 | O20 | FE1 | O13 | 76.0° | 76.0° |
| C42 | O20 | FE1 | O12 | 149.0° | 149.0° |
| C42 | O20 | FE1 | O6 | 71.4° | 71.4° |
| C42 | O20 | FE1 | O5 | 113.4° | 113.4° |
| C42 | O20 | FE1 | O19 | 10.2° | 10.2° |
| C42 | C43 | C44 | H60 | 180.0° | 180.0° |
| C42 | C43 | C44 | N12 | 177.9° | 177.9° |
| C43 | C42 | O20 | FE1 | 170.9° | 170.9° |
| C43 | C44 | N12 | C45 | 0.7° | 0.7° |
| C43 | C44 | N12 | C47 | 179.6° | 179.6° |
| C44 | N12 | C45 | C47 | 179.0° | 179.0° |
| C44 | N12 | C45 | C46 | 74.0° | 74.0° |
| C44 | N12 | C45 | C49 | 163.9° | 163.9° |
| C44 | N12 | C47 | N13 | 178.9° | 178.9° |
| N12 | C44 | C43 | H60 | 2.1° | 2.1° |
| C44 | N12 | C45 | H61 | 44.8° | 44.8° |
| N12 | C45 | C46 | C49 | 125.9° | 125.9° |
| N12 | C45 | C46 | H61 | 119.1° | 119.1° |
| N12 | C45 | C49 | H61 | 119.3° | 119.3° |
| N12 | C45 | C46 | O21 | 36.5° | 36.5° |
| C45 | N12 | C47 | N13 | 0.1° | 0.1° |
| N12 | C45 | C49 | C48 | 50.0° | 50.0° |
| N12 | C45 | C49 | H62 | 169.8° | 169.8° |
| N12 | C45 | C49 | H63 | 69.8° | 69.8° |
| N12 | C45 | C46 | N1 | 111.4° | 111.4° |
| C47 | N12 | C45 | C46 | 107.0° | 107.0° |
| C47 | N12 | C45 | C49 | 15.1° | 15.1° |
| N12 | C47 | N13 | C48 | 24.1° | 24.1° |
| C47 | N12 | C45 | H61 | 134.2° | 134.2° |
| N12 | C47 | N13 | H64 | 155.9° | 155.9° |
| C46 | C45 | C49 | H61 | 114.9° | 114.9° |
| C45 | C46 | O21 | N1 | 140.5° | 140.5° |
| C46 | C45 | C49 | C48 | 75.8° | 75.8° |
| C46 | C45 | C49 | H62 | 44.0° | 44.0° |
| C46 | C45 | C49 | H63 | 164.5° | 164.5° |
| C49 | C45 | C46 | O21 | 89.3° | 89.3° |
| C45 | C49 | C48 | N13 | 65.2° | 65.2° |
| C45 | C49 | C48 | H62 | 119.8° | 119.8° |
| C45 | C49 | C48 | H63 | 119.8° | 119.8° |
| C45 | C49 | H62 | H63 | 120.7° | 120.7° |
| C45 | C49 | C48 | H65 | 176.3° | 176.3° |
| C45 | C49 | C48 | H66 | 53.3° | 53.3° |
| C49 | C45 | C46 | N1 | 122.7° | 122.7° |
| O21 | C46 | C45 | H61 | 155.7° | 155.7° |
| C47 | N13 | C48 | H64 | 180.0° | 180.0° |
| C47 | N13 | C48 | C49 | 56.4° | 56.4° |
| C47 | N13 | C48 | H65 | 175.0° | 175.0° |
| C47 | N13 | C48 | H66 | 62.1° | 62.1° |
| N13 | C48 | C49 | H65 | 118.5° | 118.5° |
| N13 | C48 | C49 | H66 | 118.5° | 118.5° |
| N13 | C48 | C49 | H62 | 175.0° | 175.0° |
| N13 | C48 | C49 | H63 | 54.6° | 54.6° |
| N13 | C48 | H65 | H66 | 124.2° | 124.2° |
| C48 | C49 | C45 | H61 | 169.3° | 169.3° |
| C48 | C49 | H62 | H63 | 120.7° | 120.7° |
| C49 | C48 | N13 | H64 | 123.6° | 123.6° |
| C49 | C48 | H65 | H66 | 124.2° | 124.2° |
| H53 | C34 | C35 | H55 | 136.0° | 136.0° |
| H53 | C34 | C35 | H56 | 16.9° | 16.9° |
| H54 | C34 | C35 | H55 | 108.6° | 108.6° |
| H54 | C34 | C35 | H56 | 132.3° | 132.3° |
| H61 | C45 | C49 | H62 | 70.9° | 70.9° |
| H61 | C45 | C49 | H63 | 49.6° | 49.6° |
| H61 | C45 | C46 | N1 | 7.7° | 7.7° |
| H62 | C49 | C48 | H65 | 56.5° | 56.5° |
| H62 | C49 | C48 | H66 | 66.4° | 66.4° |
| H63 | C49 | C48 | H65 | 64.0° | 64.0° |
| H63 | C49 | C48 | H66 | 173.1° | 173.1° |
| H64 | N13 | C48 | H65 | 5.0° | 5.0° |
| H64 | N13 | C48 | H66 | 117.9° | 117.9° |
| O13 | FE1 | O12 | O6 | 85.4° | 85.4° |
| O13 | FE1 | O12 | O5 | 170.8° | 170.8° |
| O13 | FE1 | O12 | O20 | 111.2° | 111.2° |
| O13 | FE1 | O12 | O19 | 48.4° | 48.4° |
| O13 | FE1 | O6 | O5 | 169.0° | 169.0° |
| O13 | FE1 | O6 | O20 | 149.8° | 149.8° |
| O13 | FE1 | O6 | O19 | 91.0° | 91.0° |
| O13 | FE1 | O5 | O20 | 135.8° | 135.8° |
| O13 | FE1 | O5 | O19 | 149.6° | 149.6° |
| O13 | FE1 | O20 | O19 | 86.2° | 86.2° |
| O12 | FE1 | O6 | O5 | 96.4° | 96.4° |
| O12 | FE1 | O6 | O20 | 137.5° | 137.5° |
| O12 | FE1 | O6 | O19 | 163.7° | 163.7° |
| O12 | FE1 | O5 | O20 | 90.9° | 90.9° |
| O12 | FE1 | O5 | O19 | 165.6° | 165.6° |
| O12 | FE1 | O20 | O19 | 159.2° | 159.2° |
| O6 | FE1 | O5 | O20 | 163.5° | 163.5° |
| O6 | FE1 | O5 | O19 | 88.8° | 88.8° |
| O6 | FE1 | O20 | O19 | 61.2° | 61.2° |
| O5 | FE1 | O20 | O19 | 103.2° | 103.2° |
