PRD_000723
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.52Å | 1.52Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C1 | C2 | sing | 1.55Å | 1.55Å | |
| C1 | C3 | sing | 1.55Å | 1.55Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.24Å | 1.24Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C3 | H4 | sing | 1.10Å | 1.10Å | |
| O2 | H5 | sing | 0.95Å | 0.95Å | |
| N2 | C4 | sing | 1.48Å | 1.48Å | |
| N2 | H6 | sing | 1.00Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C6 | sing | 1.54Å | 1.54Å | |
| C4 | H7 | sing | 1.10Å | 1.10Å | |
| C5 | O3 | doub | 1.24Å | 1.24Å | |
| C6 | C7 | sing | 1.56Å | 1.56Å | |
| C6 | H8 | sing | 1.10Å | 1.10Å | |
| C6 | H9 | sing | 1.10Å | 1.10Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C7 | H10 | sing | 1.10Å | 1.10Å | |
| C7 | H11 | sing | 1.10Å | 1.10Å | |
| C8 | N3 | sing | 1.45Å | 1.45Å | |
| C8 | H12 | sing | 1.10Å | 1.10Å | |
| C8 | H13 | sing | 1.10Å | 1.10Å | |
| N3 | C9 | sing | 1.33Å | 1.33Å | |
| N3 | H14 | sing | 1.00Å | 1.00Å | |
| C9 | N4 | sing | 1.33Å | 1.33Å | |
| C9 | N5 | doub | 1.34Å | 1.34Å | |
| N4 | H15 | sing | 1.00Å | 1.00Å | |
| N4 | H16 | sing | 1.00Å | 1.00Å | |
| N5 | H17 | sing | 1.00Å | 1.00Å | |
| N5 | H18 | sing | 1.00Å | 1.00Å | |
| N6 | C10 | sing | 1.47Å | 1.47Å | |
| N6 | H19 | sing | 1.00Å | 1.00Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H20 | sing | 1.10Å | 1.10Å | |
| C11 | O4 | doub | 1.23Å | 1.23Å | |
| C12 | O5 | sing | 1.42Å | 1.42Å | |
| C12 | H21 | sing | 1.10Å | 1.10Å | |
| C12 | H22 | sing | 1.10Å | 1.10Å | |
| O5 | H23 | sing | 0.95Å | 0.95Å | |
| N7 | C13 | sing | 1.45Å | 1.45Å | |
| C13 | C14 | sing | 1.52Å | 1.52Å | |
| C13 | C18 | sing | 1.49Å | 1.49Å | |
| C14 | C15 | sing | 1.52Å | 1.52Å | |
| C15 | C16 | sing | 1.52Å | 1.52Å | |
| C16 | N8 | sing | 1.47Å | 1.47Å | |
| N8 | O6 | sing | 1.22Å | 1.22Å | |
| N8 | C17 | sing | 1.27Å | 1.27Å | |
| C17 | O7 | doub | 1.22Å | 1.22Å | |
| C18 | O8 | doub | 1.23Å | 1.23Å | |
| N7 | H24 | sing | 1.00Å | 1.00Å | |
| C13 | H25 | sing | 1.10Å | 1.10Å | |
| C14 | H26 | sing | 1.10Å | 1.10Å | |
| C14 | H27 | sing | 1.10Å | 1.10Å | |
| C15 | H28 | sing | 1.10Å | 1.10Å | |
| C15 | H29 | sing | 1.10Å | 1.10Å | |
| C16 | H30 | sing | 1.10Å | 1.10Å | |
| C16 | H31 | sing | 1.10Å | 1.10Å | |
| C17 | H32 | sing | 1.08Å | 1.08Å | |
| N9 | C19 | sing | 1.47Å | 1.47Å | |
| N9 | H33 | sing | 1.00Å | 1.00Å | |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H34 | sing | 1.10Å | 1.10Å | |
| C20 | O9 | doub | 1.24Å | 1.24Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C21 | H35 | sing | 1.10Å | 1.10Å | |
| C21 | H36 | sing | 1.10Å | 1.10Å | |
| C22 | C23 | sing | 1.52Å | 1.52Å | |
| C22 | H37 | sing | 1.10Å | 1.10Å | |
| C22 | H38 | sing | 1.10Å | 1.10Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C23 | H39 | sing | 1.10Å | 1.10Å | |
| C23 | H40 | sing | 1.10Å | 1.10Å | |
| C24 | N10 | sing | 1.49Å | 1.49Å | |
| C24 | H41 | sing | 1.10Å | 1.10Å | |
| C24 | H42 | sing | 1.10Å | 1.10Å | |
| N10 | H43 | sing | 1.00Å | 1.00Å | |
| N10 | H44 | sing | 1.00Å | 1.00Å | |
| N11 | C25 | sing | 1.48Å | 1.48Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C30 | sing | 1.50Å | 1.50Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | C28 | sing | 1.52Å | 1.52Å | |
| C28 | N12 | sing | 1.46Å | 1.46Å | |
| N12 | O10 | sing | 1.22Å | 1.22Å | |
| N12 | C29 | sing | 1.26Å | 1.26Å | |
| C29 | O11 | doub | 1.22Å | 1.22Å | |
| C30 | O12 | doub | 1.24Å | 1.24Å | |
| N11 | H45 | sing | 1.00Å | 1.00Å | |
| C25 | H46 | sing | 1.10Å | 1.10Å | |
| C26 | H47 | sing | 1.10Å | 1.10Å | |
| C26 | H48 | sing | 1.10Å | 1.10Å | |
| C27 | H49 | sing | 1.10Å | 1.10Å | |
| C27 | H50 | sing | 1.10Å | 1.10Å | |
| C28 | H51 | sing | 1.10Å | 1.10Å | |
| C28 | H52 | sing | 1.10Å | 1.10Å | |
| C29 | H53 | sing | 1.08Å | 1.08Å | |
| N13 | C31 | sing | 1.47Å | 1.47Å | |
| N13 | H54 | sing | 1.00Å | 1.00Å | |
| C31 | C32 | sing | 1.54Å | 1.54Å | |
| C31 | C33 | sing | 1.59Å | 1.59Å | |
| C31 | H55 | sing | 1.10Å | 1.10Å | |
| C32 | O13 | doub | 1.23Å | 1.23Å | |
| C33 | O14 | sing | 1.44Å | 1.44Å | |
| C33 | C34 | sing | 1.55Å | 1.55Å | |
| C33 | H56 | sing | 1.10Å | 1.10Å | |
| O14 | H57 | sing | 0.95Å | 0.95Å | |
| C34 | H58 | sing | 1.10Å | 1.10Å | |
| C34 | H59 | sing | 1.10Å | 1.10Å | |
| C34 | H60 | sing | 1.10Å | 1.10Å | |
| N14 | C35 | sing | 1.47Å | 1.47Å | |
| N14 | H61 | sing | 1.00Å | 1.00Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | C37 | sing | 1.58Å | 1.58Å | |
| C35 | H62 | sing | 1.10Å | 1.10Å | |
| C36 | O15 | doub | 1.23Å | 1.23Å | |
| C37 | O16 | sing | 1.44Å | 1.44Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H63 | sing | 1.10Å | 1.10Å | |
| O16 | H64 | sing | 0.95Å | 0.95Å | |
| C38 | H65 | sing | 1.10Å | 1.10Å | |
| C38 | H66 | sing | 1.10Å | 1.10Å | |
| C38 | H67 | sing | 1.10Å | 1.10Å | |
| O17 | C39 | doub | 1.25Å | 1.25Å | |
| C39 | O18 | sing | 1.26Å | 1.26Å | |
| C39 | C40 | sing | 1.52Å | 1.52Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C41 | C42 | sing | 1.52Å | 1.52Å | |
| C42 | O19 | doub | 1.23Å | 1.23Å | |
| C42 | N15 | sing | 1.35Å | 1.35Å | |
| N15 | C43 | sing | 1.41Å | 1.41Å | |
| C43 | C44 | doub | 1.40Å | 1.40Å | Aromatic |
| C43 | C53 | sing | 1.40Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.41Å | 1.41Å | Aromatic |
| C45 | C46 | sing | 1.41Å | 1.41Å | Aromatic |
| C45 | C50 | doub | 1.41Å | 1.41Å | Aromatic |
| C46 | C47 | doub | 1.39Å | 1.39Å | Aromatic |
| C47 | O20 | sing | 1.36Å | 1.36Å | |
| C47 | C48 | sing | 1.37Å | 1.37Å | Aromatic |
| C48 | O21 | sing | 1.37Å | 1.37Å | |
| C48 | C49 | doub | 1.42Å | 1.42Å | Aromatic |
| C49 | C50 | sing | 1.42Å | 1.42Å | Aromatic |
| C50 | N16 | sing | 1.38Å | 1.38Å | Aromatic |
| N16 | C51 | sing | 1.47Å | 1.47Å | |
| N16 | C53 | doub | 1.37Å | 1.37Å | Aromatic |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | C55 | sing | 1.54Å | 1.54Å | |
| C52 | O22 | doub | 1.23Å | 1.23Å | |
| C53 | N17 | sing | 1.38Å | 1.38Å | |
| N17 | C54 | sing | 1.46Å | 1.46Å | |
| C54 | C55 | sing | 1.53Å | 1.53Å | |
| O18 | H68 | sing | 0.95Å | 0.95Å | |
| C40 | H69 | sing | 1.10Å | 1.10Å | |
| C40 | H70 | sing | 1.10Å | 1.10Å | |
| C41 | H71 | sing | 1.10Å | 1.10Å | |
| C41 | H72 | sing | 1.10Å | 1.10Å | |
| N15 | H73 | sing | 1.00Å | 1.00Å | |
| C44 | H74 | sing | 1.08Å | 1.08Å | |
| C46 | H75 | sing | 1.08Å | 1.08Å | |
| C49 | H76 | sing | 1.08Å | 1.08Å | |
| C51 | H77 | sing | 1.10Å | 1.10Å | |
| C55 | H78 | sing | 1.10Å | 1.10Å | |
| C55 | H79 | sing | 1.10Å | 1.10Å | |
| N17 | H80 | sing | 1.00Å | 1.00Å | |
| C54 | H81 | sing | 1.10Å | 1.10Å | |
| C54 | H82 | sing | 1.10Å | 1.10Å | |
| C2 | N2 | sing | 1.34Å | 1.34Å | |
| C5 | N6 | sing | 1.33Å | 1.33Å | |
| C11 | N7 | sing | 1.33Å | 1.33Å | |
| C18 | N9 | sing | 1.33Å | 1.33Å | |
| C20 | N11 | sing | 1.33Å | 1.33Å | |
| C30 | N13 | sing | 1.34Å | 1.34Å | |
| N1 | C52 | sing | 1.28Å | 1.28Å | |
| O7 | FE1 | sing | 2.04Å | 2.04Å | |
| O10 | FE1 | sing | 2.03Å | 2.03Å | |
| O11 | FE1 | sing | 2.04Å | 2.04Å | |
| O6 | FE1 | sing | 2.03Å | 2.03Å | |
| O20 | FE1 | sing | 2.05Å | 2.05Å | |
| O21 | FE1 | sing | 2.06Å | 2.06Å | |
| C32 | N14 | sing | 1.33Å | 1.33Å | |
| N10 | C36 | sing | 1.27Å | 1.27Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 117.5° | 117.5° |
| N1 | C1 | C2 | 113.6° | 113.6° |
| N1 | C1 | C3 | 111.9° | 111.9° |
| N1 | C1 | H2 | 106.7° | 106.7° |
| C1 | N1 | C52 | 124.9° | 124.9° |
| H1 | N1 | C52 | 117.6° | 117.6° |
| C2 | C1 | C3 | 111.4° | 111.4° |
| C2 | C1 | H2 | 106.3° | 106.3° |
| C1 | C2 | O1 | 119.5° | 119.5° |
| C1 | C2 | N2 | 117.3° | 117.3° |
| C3 | C1 | H2 | 106.4° | 106.4° |
| C1 | C3 | O2 | 112.2° | 112.2° |
| C1 | C3 | H3 | 108.8° | 108.8° |
| C1 | C3 | H4 | 108.8° | 108.8° |
| O1 | C2 | N2 | 123.1° | 123.1° |
| O2 | C3 | H3 | 108.8° | 108.8° |
| O2 | C3 | H4 | 108.8° | 108.8° |
| C3 | O2 | H5 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C4 | N2 | H6 | 119.2° | 119.2° |
| N2 | C4 | C5 | 112.5° | 112.5° |
| N2 | C4 | C6 | 112.1° | 112.1° |
| N2 | C4 | H7 | 107.1° | 107.1° |
| C4 | N2 | C2 | 121.6° | 121.6° |
| H6 | N2 | C2 | 119.2° | 119.2° |
| C5 | C4 | C6 | 111.9° | 111.9° |
| C5 | C4 | H7 | 106.4° | 106.5° |
| C4 | C5 | O3 | 121.5° | 121.5° |
| C4 | C5 | N6 | 114.9° | 114.9° |
| C6 | C4 | H7 | 106.4° | 106.3° |
| C4 | C6 | C7 | 116.6° | 116.6° |
| C4 | C6 | H8 | 107.7° | 107.7° |
| C4 | C6 | H9 | 107.7° | 107.7° |
| O3 | C5 | N6 | 123.6° | 123.6° |
| C7 | C6 | H8 | 107.7° | 107.7° |
| C7 | C6 | H9 | 107.7° | 107.7° |
| C6 | C7 | C8 | 117.3° | 117.3° |
| C6 | C7 | H10 | 107.5° | 107.5° |
| C6 | C7 | H11 | 107.5° | 107.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| C8 | C7 | H10 | 107.5° | 107.5° |
| C8 | C7 | H11 | 107.5° | 107.5° |
| C7 | C8 | N3 | 108.6° | 108.6° |
| C7 | C8 | H12 | 109.7° | 109.7° |
| C7 | C8 | H13 | 109.7° | 109.7° |
| H10 | C7 | H11 | 109.4° | 109.4° |
| N3 | C8 | H12 | 109.7° | 109.7° |
| N3 | C8 | H13 | 109.7° | 109.7° |
| C8 | N3 | C9 | 126.2° | 126.2° |
| C8 | N3 | H14 | 116.9° | 116.9° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| C9 | N3 | H14 | 116.9° | 116.9° |
| N3 | C9 | N4 | 121.1° | 121.1° |
| N3 | C9 | N5 | 118.4° | 118.4° |
| N4 | C9 | N5 | 120.4° | 120.4° |
| C9 | N4 | H15 | 120.0° | 120.0° |
| C9 | N4 | H16 | 120.0° | 120.0° |
| C9 | N5 | H17 | 120.0° | 120.0° |
| C9 | N5 | H18 | 120.0° | 120.0° |
| H15 | N4 | H16 | 120.0° | 120.0° |
| H17 | N5 | H18 | 120.0° | 120.0° |
| C10 | N6 | H19 | 118.0° | 118.0° |
| N6 | C10 | C11 | 112.5° | 112.5° |
| N6 | C10 | C12 | 109.9° | 109.9° |
| N6 | C10 | H20 | 108.3° | 108.3° |
| C10 | N6 | C5 | 124.0° | 124.0° |
| H19 | N6 | C5 | 118.0° | 118.0° |
| C11 | C10 | C12 | 111.1° | 111.1° |
| C11 | C10 | H20 | 107.4° | 107.4° |
| C10 | C11 | O4 | 121.2° | 121.2° |
| C10 | C11 | N7 | 116.0° | 116.0° |
| C12 | C10 | H20 | 107.5° | 107.5° |
| C10 | C12 | O5 | 111.2° | 111.2° |
| C10 | C12 | H21 | 109.1° | 109.1° |
| C10 | C12 | H22 | 109.0° | 109.0° |
| O4 | C11 | N7 | 122.8° | 122.8° |
| O5 | C12 | H21 | 109.0° | 109.0° |
| O5 | C12 | H22 | 109.1° | 109.1° |
| C12 | O5 | H23 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.4° | 109.4° |
| N7 | C13 | C14 | 103.6° | 103.6° |
| N7 | C13 | C18 | 113.4° | 113.4° |
| C13 | N7 | H24 | 118.9° | 118.9° |
| N7 | C13 | H25 | 110.6° | 110.6° |
| C13 | N7 | C11 | 122.2° | 122.2° |
| C14 | C13 | C18 | 109.4° | 109.4° |
| C13 | C14 | C15 | 111.5° | 111.5° |
| C14 | C13 | H25 | 109.6° | 109.6° |
| C13 | C14 | H26 | 109.0° | 109.0° |
| C13 | C14 | H27 | 109.0° | 109.0° |
| C13 | C18 | O8 | 120.4° | 120.4° |
| C18 | C13 | H25 | 110.0° | 110.0° |
| C13 | C18 | N9 | 116.2° | 116.2° |
| C14 | C15 | C16 | 109.3° | 109.3° |
| C15 | C14 | H26 | 109.0° | 109.0° |
| C15 | C14 | H27 | 109.0° | 109.0° |
| C14 | C15 | H28 | 109.5° | 109.5° |
| C14 | C15 | H29 | 109.5° | 109.5° |
| C15 | C16 | N8 | 109.7° | 109.7° |
| C16 | C15 | H28 | 109.5° | 109.5° |
| C16 | C15 | H29 | 109.5° | 109.5° |
| C15 | C16 | H30 | 109.4° | 109.4° |
| C15 | C16 | H31 | 109.4° | 109.4° |
| C16 | N8 | O6 | 119.2° | 119.2° |
| C16 | N8 | C17 | 121.0° | 121.0° |
| N8 | C16 | H30 | 109.4° | 109.4° |
| N8 | C16 | H31 | 109.4° | 109.4° |
| O6 | N8 | C17 | 119.7° | 119.7° |
| N8 | O6 | FE1 | 108.6° | 108.6° |
| N8 | C17 | O7 | 119.5° | 119.5° |
| N8 | C17 | H32 | 120.3° | 120.3° |
| O7 | C17 | H32 | 120.3° | 120.3° |
| C17 | O7 | FE1 | 108.6° | 108.6° |
| O8 | C18 | N9 | 123.3° | 123.3° |
| H24 | N7 | C11 | 118.9° | 118.9° |
| H26 | C14 | H27 | 109.5° | 109.5° |
| H28 | C15 | H29 | 109.5° | 109.5° |
| H30 | C16 | H31 | 109.5° | 109.5° |
| C19 | N9 | H33 | 118.9° | 118.9° |
| N9 | C19 | C20 | 118.0° | 118.0° |
| N9 | C19 | C21 | 109.4° | 109.4° |
| N9 | C19 | H34 | 107.1° | 107.1° |
| C19 | N9 | C18 | 122.2° | 122.2° |
| H33 | N9 | C18 | 118.9° | 118.9° |
| C20 | C19 | C21 | 109.0° | 109.0° |
| C20 | C19 | H34 | 106.3° | 106.3° |
| C19 | C20 | O9 | 120.5° | 120.5° |
| C19 | C20 | N11 | 116.1° | 116.1° |
| C21 | C19 | H34 | 106.4° | 106.4° |
| C19 | C21 | C22 | 114.9° | 114.9° |
| C19 | C21 | H35 | 108.1° | 108.1° |
| C19 | C21 | H36 | 108.1° | 108.1° |
| O9 | C20 | N11 | 123.5° | 123.5° |
| C22 | C21 | H35 | 108.1° | 108.1° |
| C22 | C21 | H36 | 108.1° | 108.1° |
| C21 | C22 | C23 | 110.9° | 110.9° |
| C21 | C22 | H37 | 109.1° | 109.1° |
| C21 | C22 | H38 | 109.1° | 109.1° |
| H35 | C21 | H36 | 109.5° | 109.5° |
| C23 | C22 | H37 | 109.1° | 109.1° |
| C23 | C22 | H38 | 109.1° | 109.1° |
| C22 | C23 | C24 | 110.8° | 110.8° |
| C22 | C23 | H39 | 109.1° | 109.1° |
| C22 | C23 | H40 | 109.2° | 109.2° |
| H37 | C22 | H38 | 109.5° | 109.5° |
| C24 | C23 | H39 | 109.2° | 109.2° |
| C24 | C23 | H40 | 109.1° | 109.1° |
| C23 | C24 | N10 | 109.5° | 109.5° |
| C23 | C24 | H41 | 109.4° | 109.4° |
| C23 | C24 | H42 | 109.4° | 109.4° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| N10 | C24 | H41 | 109.4° | 109.4° |
| N10 | C24 | H42 | 109.5° | 109.5° |
| C24 | N10 | H43 | 106.5° | 106.5° |
| C24 | N10 | H44 | 106.5° | 106.5° |
| C24 | N10 | C36 | 121.1° | 121.1° |
| H41 | C24 | H42 | 109.5° | 109.5° |
| H43 | N10 | H44 | 109.5° | 109.5° |
| H43 | N10 | C36 | 106.5° | 106.5° |
| H44 | N10 | C36 | 106.5° | 106.5° |
| N11 | C25 | C26 | 115.6° | 115.6° |
| N11 | C25 | C30 | 115.7° | 115.7° |
| C25 | N11 | H45 | 118.1° | 118.1° |
| N11 | C25 | H46 | 106.9° | 106.9° |
| C25 | N11 | C20 | 123.9° | 123.9° |
| C26 | C25 | C30 | 105.1° | 105.1° |
| C25 | C26 | C27 | 116.0° | 116.0° |
| C26 | C25 | H46 | 106.3° | 106.3° |
| C25 | C26 | H47 | 107.8° | 107.8° |
| C25 | C26 | H48 | 107.8° | 107.8° |
| C25 | C30 | O12 | 120.9° | 120.9° |
| C30 | C25 | H46 | 106.6° | 106.6° |
| C25 | C30 | N13 | 114.4° | 114.4° |
| C26 | C27 | C28 | 111.4° | 111.4° |
| C27 | C26 | H47 | 107.8° | 107.8° |
| C27 | C26 | H48 | 107.8° | 107.8° |
| C26 | C27 | H49 | 109.0° | 109.0° |
| C26 | C27 | H50 | 109.0° | 109.0° |
| C27 | C28 | N12 | 104.1° | 104.1° |
| C28 | C27 | H49 | 109.0° | 109.0° |
| C28 | C27 | H50 | 109.0° | 109.0° |
| C27 | C28 | H51 | 110.8° | 110.8° |
| C27 | C28 | H52 | 110.8° | 110.8° |
| C28 | N12 | O10 | 120.5° | 120.5° |
| C28 | N12 | C29 | 122.1° | 122.1° |
| N12 | C28 | H51 | 110.8° | 110.8° |
| N12 | C28 | H52 | 110.8° | 110.8° |
| O10 | N12 | C29 | 117.4° | 117.4° |
| N12 | O10 | FE1 | 116.5° | 116.5° |
| N12 | C29 | O11 | 118.2° | 118.2° |
| N12 | C29 | H53 | 120.9° | 120.9° |
| O11 | C29 | H53 | 120.9° | 120.9° |
| C29 | O11 | FE1 | 115.6° | 115.6° |
| O12 | C30 | N13 | 124.7° | 124.7° |
| H45 | N11 | C20 | 118.1° | 118.1° |
| H47 | C26 | H48 | 109.5° | 109.5° |
| H49 | C27 | H50 | 109.5° | 109.5° |
| H51 | C28 | H52 | 109.5° | 109.5° |
| C31 | N13 | H54 | 117.2° | 117.2° |
| N13 | C31 | C32 | 111.7° | 111.7° |
| N13 | C31 | C33 | 109.9° | 109.9° |
| N13 | C31 | H55 | 108.1° | 108.1° |
| C31 | N13 | C30 | 125.6° | 125.6° |
| H54 | N13 | C30 | 117.2° | 117.2° |
| C32 | C31 | C33 | 113.2° | 113.2° |
| C32 | C31 | H55 | 107.1° | 107.1° |
| C31 | C32 | O13 | 121.7° | 121.7° |
| C31 | C32 | N14 | 114.8° | 114.8° |
| C33 | C31 | H55 | 106.6° | 106.6° |
| C31 | C33 | O14 | 111.1° | 111.1° |
| C31 | C33 | C34 | 112.4° | 112.4° |
| C31 | C33 | H56 | 106.9° | 106.9° |
| O13 | C32 | N14 | 123.5° | 123.5° |
| O14 | C33 | C34 | 110.3° | 110.3° |
| O14 | C33 | H56 | 108.7° | 108.7° |
| C33 | O14 | H57 | 109.5° | 109.5° |
| C34 | C33 | H56 | 107.3° | 107.3° |
| C33 | C34 | H58 | 109.5° | 109.5° |
| C33 | C34 | H59 | 109.5° | 109.5° |
| C33 | C34 | H60 | 109.5° | 109.5° |
| H58 | C34 | H59 | 109.4° | 109.4° |
| H58 | C34 | H60 | 109.5° | 109.5° |
| H59 | C34 | H60 | 109.5° | 109.5° |
| C35 | N14 | H61 | 117.3° | 117.3° |
| N14 | C35 | C36 | 108.4° | 108.4° |
| N14 | C35 | C37 | 114.4° | 114.4° |
| N14 | C35 | H62 | 109.9° | 109.9° |
| C35 | N14 | C32 | 125.5° | 125.5° |
| H61 | N14 | C32 | 117.3° | 117.3° |
| C36 | C35 | C37 | 106.5° | 106.5° |
| C36 | C35 | H62 | 109.1° | 109.1° |
| C35 | C36 | O15 | 121.3° | 121.3° |
| C35 | C36 | N10 | 116.9° | 116.9° |
| C37 | C35 | H62 | 108.5° | 108.5° |
| C35 | C37 | O16 | 109.3° | 109.3° |
| C35 | C37 | C38 | 113.2° | 113.2° |
| C35 | C37 | H63 | 108.2° | 108.2° |
| O15 | C36 | N10 | 121.8° | 121.8° |
| O16 | C37 | C38 | 107.2° | 107.2° |
| O16 | C37 | H63 | 110.1° | 110.1° |
| C37 | O16 | H64 | 109.5° | 109.5° |
| C38 | C37 | H63 | 108.8° | 108.8° |
| C37 | C38 | H65 | 109.5° | 109.5° |
| C37 | C38 | H66 | 109.5° | 109.5° |
| C37 | C38 | H67 | 109.5° | 109.5° |
| H65 | C38 | H66 | 109.5° | 109.4° |
| H65 | C38 | H67 | 109.5° | 109.5° |
| H66 | C38 | H67 | 109.5° | 109.5° |
| O17 | C39 | O18 | 123.3° | 123.3° |
| O17 | C39 | C40 | 117.2° | 117.2° |
| O18 | C39 | C40 | 119.5° | 119.5° |
| C39 | O18 | H68 | 109.5° | 109.5° |
| C39 | C40 | C41 | 111.9° | 111.9° |
| C39 | C40 | H69 | 108.9° | 108.9° |
| C39 | C40 | H70 | 108.9° | 108.9° |
| C40 | C41 | C42 | 109.5° | 109.5° |
| C41 | C40 | H69 | 108.9° | 108.9° |
| C41 | C40 | H70 | 108.9° | 108.9° |
| C40 | C41 | H71 | 109.5° | 109.5° |
| C40 | C41 | H72 | 109.5° | 109.5° |
| C41 | C42 | O19 | 119.5° | 119.5° |
| C41 | C42 | N15 | 117.6° | 117.6° |
| C42 | C41 | H71 | 109.4° | 109.4° |
| C42 | C41 | H72 | 109.4° | 109.4° |
| O19 | C42 | N15 | 123.0° | 123.0° |
| C42 | N15 | C43 | 120.1° | 120.1° |
| C42 | N15 | H73 | 120.0° | 120.0° |
| N15 | C43 | C44 | 121.2° | 121.2° |
| N15 | C43 | C53 | 119.6° | 119.6° |
| C43 | N15 | H73 | 120.0° | 120.0° |
| C44 | C43 | C53 | 119.2° | 119.2° |
| C43 | C44 | C45 | 120.1° | 120.1° |
| C43 | C44 | H74 | 119.9° | 119.9° |
| C43 | C53 | N16 | 120.2° | 120.2° |
| C43 | C53 | N17 | 116.5° | 116.5° |
| C44 | C45 | C46 | 119.6° | 119.6° |
| C44 | C45 | C50 | 119.5° | 119.5° |
| C45 | C44 | H74 | 120.0° | 120.0° |
| C46 | C45 | C50 | 120.8° | 120.8° |
| C45 | C46 | C47 | 121.1° | 121.1° |
| C45 | C46 | H75 | 119.4° | 119.5° |
| C45 | C50 | C49 | 116.9° | 116.9° |
| C45 | C50 | N16 | 119.0° | 119.0° |
| C46 | C47 | O20 | 124.4° | 124.4° |
| C46 | C47 | C48 | 119.7° | 119.7° |
| C47 | C46 | H75 | 119.4° | 119.4° |
| O20 | C47 | C48 | 115.8° | 115.8° |
| C47 | O20 | FE1 | 116.4° | 116.4° |
| C47 | C48 | O21 | 113.2° | 113.2° |
| C47 | C48 | C49 | 120.2° | 120.2° |
| O21 | C48 | C49 | 126.5° | 126.5° |
| C48 | O21 | FE1 | 116.8° | 116.8° |
| C48 | C49 | C50 | 121.1° | 121.1° |
| C48 | C49 | H76 | 119.4° | 119.4° |
| C49 | C50 | N16 | 124.1° | 124.1° |
| C50 | C49 | H76 | 119.4° | 119.4° |
| C50 | N16 | C51 | 120.9° | 120.9° |
| C50 | N16 | C53 | 121.9° | 121.9° |
| C51 | N16 | C53 | 117.1° | 117.1° |
| N16 | C51 | C52 | 104.3° | 104.3° |
| N16 | C51 | C55 | 113.4° | 113.4° |
| N16 | C51 | H77 | 109.3° | 109.3° |
| N16 | C53 | N17 | 123.3° | 123.3° |
| C52 | C51 | C55 | 112.7° | 112.7° |
| C51 | C52 | O22 | 118.4° | 118.4° |
| C52 | C51 | H77 | 108.6° | 108.5° |
| C51 | C52 | N1 | 120.7° | 120.7° |
| C51 | C55 | C54 | 116.0° | 116.0° |
| C55 | C51 | H77 | 108.4° | 108.4° |
| C51 | C55 | H78 | 107.8° | 107.8° |
| C51 | C55 | H79 | 107.8° | 107.8° |
| O22 | C52 | N1 | 120.9° | 120.9° |
| C53 | N17 | C54 | 126.6° | 126.6° |
| C53 | N17 | H80 | 116.7° | 116.7° |
| N17 | C54 | C55 | 107.6° | 107.6° |
| C54 | N17 | H80 | 116.7° | 116.7° |
| N17 | C54 | H81 | 110.0° | 110.0° |
| N17 | C54 | H82 | 109.9° | 109.9° |
| C54 | C55 | H78 | 107.8° | 107.8° |
| C54 | C55 | H79 | 107.8° | 107.8° |
| C55 | C54 | H81 | 109.9° | 109.9° |
| C55 | C54 | H82 | 110.0° | 110.0° |
| H69 | C40 | H70 | 109.5° | 109.5° |
| H71 | C41 | H72 | 109.4° | 109.4° |
| H78 | C55 | H79 | 109.4° | 109.4° |
| H81 | C54 | H82 | 109.5° | 109.5° |
| O7 | FE1 | O10 | 99.6° | 99.6° |
| O7 | FE1 | O11 | 98.5° | 98.5° |
| O7 | FE1 | O6 | 74.9° | 74.9° |
| O7 | FE1 | O20 | 102.7° | 102.7° |
| O7 | FE1 | O21 | 159.5° | 159.5° |
| O10 | FE1 | O11 | 72.2° | 72.2° |
| O10 | FE1 | O6 | 113.0° | 113.0° |
| O10 | FE1 | O20 | 156.3° | 156.3° |
| O10 | FE1 | O21 | 86.9° | 86.9° |
| O11 | FE1 | O6 | 172.0° | 172.0° |
| O11 | FE1 | O20 | 96.6° | 96.6° |
| O11 | FE1 | O21 | 102.0° | 102.0° |
| O6 | FE1 | O20 | 80.8° | 80.8° |
| O6 | FE1 | O21 | 84.7° | 84.7° |
| O20 | FE1 | O21 | 74.9° | 74.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C52 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 127.5° | 127.5° |
| N1 | C1 | C2 | H2 | 117.0° | 117.0° |
| N1 | C1 | C3 | H2 | 116.2° | 116.2° |
| N1 | C1 | C2 | O1 | 111.1° | 111.1° |
| N1 | C1 | C3 | O2 | 63.8° | 63.8° |
| N1 | C1 | C3 | H3 | 56.6° | 56.6° |
| N1 | C1 | C3 | H4 | 175.7° | 175.7° |
| C1 | N1 | C52 | C51 | 179.4° | 179.4° |
| C1 | N1 | C52 | O22 | 0.2° | 0.2° |
| N1 | C1 | C2 | N2 | 66.6° | 66.6° |
| H1 | N1 | C1 | C2 | 131.4° | 131.4° |
| H1 | N1 | C1 | C3 | 4.2° | 4.2° |
| H1 | N1 | C1 | H2 | 111.8° | 111.8° |
| H1 | N1 | C52 | C51 | 0.6° | 0.6° |
| H1 | N1 | C52 | O22 | 179.8° | 179.8° |
| C2 | C1 | C3 | H2 | 115.5° | 115.5° |
| C1 | C2 | O1 | N2 | 177.6° | 177.6° |
| C2 | C1 | C3 | O2 | 64.5° | 64.5° |
| C2 | C1 | C3 | H3 | 175.1° | 175.1° |
| C2 | C1 | C3 | H4 | 55.9° | 55.9° |
| C1 | C2 | N2 | C4 | 175.7° | 175.7° |
| C1 | C2 | N2 | H6 | 4.3° | 4.4° |
| C2 | C1 | N1 | C52 | 48.6° | 48.6° |
| C3 | C1 | C2 | O1 | 121.4° | 121.4° |
| C1 | C3 | O2 | H3 | 120.4° | 120.4° |
| C1 | C3 | O2 | H4 | 120.4° | 120.4° |
| C1 | C3 | H3 | H4 | 118.8° | 118.8° |
| C1 | C3 | O2 | H5 | 180.0° | 180.0° |
| C3 | C1 | C2 | N2 | 60.9° | 60.9° |
| C3 | C1 | N1 | C52 | 175.8° | 175.8° |
| H2 | C1 | C2 | O1 | 5.9° | 5.9° |
| H2 | C1 | C3 | O2 | 180.0° | 180.0° |
| H2 | C1 | C3 | H3 | 59.6° | 59.6° |
| H2 | C1 | C3 | H4 | 59.6° | 59.6° |
| H2 | C1 | C2 | N2 | 176.4° | 176.4° |
| H2 | C1 | N1 | C52 | 68.2° | 68.2° |
| O1 | C2 | N2 | C4 | 6.7° | 6.7° |
| O1 | C2 | N2 | H6 | 173.3° | 173.3° |
| O2 | C3 | H3 | H4 | 118.7° | 118.7° |
| H3 | C3 | O2 | H5 | 59.6° | 59.6° |
| H4 | C3 | O2 | H5 | 59.5° | 59.5° |
| C4 | N2 | H6 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 127.3° | 127.3° |
| N2 | C4 | C5 | H7 | 116.9° | 117.0° |
| N2 | C4 | C6 | H7 | 116.7° | 116.7° |
| N2 | C4 | C5 | O3 | 170.3° | 170.3° |
| N2 | C4 | C6 | C7 | 71.4° | 71.4° |
| N2 | C4 | C6 | H8 | 49.6° | 49.6° |
| N2 | C4 | C6 | H9 | 167.6° | 167.6° |
| N2 | C4 | C5 | N6 | 8.6° | 8.6° |
| H6 | N2 | C4 | C5 | 76.5° | 76.6° |
| H6 | N2 | C4 | C6 | 50.6° | 50.6° |
| H6 | N2 | C4 | H7 | 166.9° | 166.8° |
| C5 | C4 | C6 | H7 | 115.8° | 115.8° |
| C4 | C5 | O3 | N6 | 178.8° | 178.8° |
| C5 | C4 | C6 | C7 | 161.1° | 161.1° |
| C5 | C4 | C6 | H8 | 77.8° | 77.8° |
| C5 | C4 | C6 | H9 | 40.1° | 40.1° |
| C4 | C5 | N6 | C10 | 175.3° | 175.3° |
| C4 | C5 | N6 | H19 | 4.8° | 4.8° |
| C5 | C4 | N2 | C2 | 103.4° | 103.4° |
| C6 | C4 | C5 | O3 | 62.4° | 62.4° |
| C4 | C6 | C7 | H8 | 121.0° | 121.0° |
| C4 | C6 | C7 | H9 | 121.0° | 121.0° |
| C4 | C6 | H8 | H9 | 116.8° | 116.8° |
| C4 | C6 | C7 | C8 | 56.1° | 56.1° |
| C4 | C6 | C7 | H10 | 65.0° | 65.0° |
| C4 | C6 | C7 | H11 | 177.3° | 177.3° |
| C6 | C4 | N2 | C2 | 129.4° | 129.4° |
| C6 | C4 | C5 | N6 | 118.7° | 118.7° |
| H7 | C4 | C5 | O3 | 53.4° | 53.4° |
| H7 | C4 | C6 | C7 | 45.3° | 45.3° |
| H7 | C4 | C6 | H8 | 166.3° | 166.3° |
| H7 | C4 | C6 | H9 | 75.7° | 75.8° |
| H7 | C4 | N2 | C2 | 13.1° | 13.2° |
| H7 | C4 | C5 | N6 | 125.5° | 125.6° |
| O3 | C5 | N6 | C10 | 3.6° | 3.6° |
| O3 | C5 | N6 | H19 | 176.3° | 176.3° |
| C7 | C6 | H8 | H9 | 116.8° | 116.8° |
| C6 | C7 | C8 | H10 | 121.1° | 121.1° |
| C6 | C7 | C8 | H11 | 121.2° | 121.2° |
| C6 | C7 | H10 | H11 | 116.4° | 116.4° |
| C6 | C7 | C8 | N3 | 77.7° | 77.7° |
| C6 | C7 | C8 | H12 | 162.5° | 162.5° |
| C6 | C7 | C8 | H13 | 42.2° | 42.2° |
| H8 | C6 | C7 | C8 | 177.2° | 177.2° |
| H8 | C6 | C7 | H10 | 56.0° | 56.0° |
| H8 | C6 | C7 | H11 | 61.7° | 61.7° |
| H9 | C6 | C7 | C8 | 64.9° | 64.9° |
| H9 | C6 | C7 | H10 | 174.0° | 174.0° |
| H9 | C6 | C7 | H11 | 56.3° | 56.3° |
| C8 | C7 | H10 | H11 | 116.5° | 116.5° |
| C7 | C8 | N3 | H12 | 119.9° | 119.9° |
| C7 | C8 | N3 | H13 | 119.9° | 119.9° |
| C7 | C8 | H12 | H13 | 120.4° | 120.4° |
| C7 | C8 | N3 | C9 | 161.7° | 161.7° |
| C7 | C8 | N3 | H14 | 18.2° | 18.2° |
| H10 | C7 | C8 | N3 | 43.5° | 43.5° |
| H10 | C7 | C8 | H12 | 76.4° | 76.4° |
| H10 | C7 | C8 | H13 | 163.3° | 163.3° |
| H11 | C7 | C8 | N3 | 161.2° | 161.2° |
| H11 | C7 | C8 | H12 | 41.3° | 41.3° |
| H11 | C7 | C8 | H13 | 78.9° | 78.9° |
| N3 | C8 | H12 | H13 | 120.4° | 120.4° |
| C8 | N3 | C9 | H14 | 180.0° | 180.0° |
| C8 | N3 | C9 | N4 | 2.4° | 2.4° |
| C8 | N3 | C9 | N5 | 177.6° | 177.6° |
| H12 | C8 | N3 | C9 | 78.4° | 78.4° |
| H12 | C8 | N3 | H14 | 101.6° | 101.6° |
| H13 | C8 | N3 | C9 | 41.9° | 41.9° |
| H13 | C8 | N3 | H14 | 138.1° | 138.1° |
| N3 | C9 | N4 | N5 | 180.0° | 180.0° |
| N3 | C9 | N4 | H15 | 180.0° | 180.0° |
| N3 | C9 | N4 | H16 | 0.0° | 0.0° |
| N3 | C9 | N5 | H17 | 180.0° | 180.0° |
| N3 | C9 | N5 | H18 | 0.0° | 0.0° |
| H14 | N3 | C9 | N4 | 177.7° | 177.7° |
| H14 | N3 | C9 | N5 | 2.3° | 2.3° |
| C9 | N4 | H15 | H16 | 180.0° | 180.0° |
| N4 | C9 | N5 | H17 | 0.0° | 0.0° |
| N4 | C9 | N5 | H18 | 180.0° | 180.0° |
| N5 | C9 | N4 | H15 | 0.0° | 0.0° |
| N5 | C9 | N4 | H16 | 180.0° | 180.0° |
| C9 | N5 | H17 | H18 | 180.0° | 180.0° |
| C10 | N6 | H19 | C5 | 180.0° | 180.0° |
| N6 | C10 | C11 | C12 | 123.6° | 123.6° |
| N6 | C10 | C11 | H20 | 119.0° | 119.0° |
| N6 | C10 | C12 | H20 | 117.7° | 117.7° |
| N6 | C10 | C11 | O4 | 177.8° | 177.8° |
| N6 | C10 | C12 | O5 | 77.8° | 77.8° |
| N6 | C10 | C12 | H21 | 42.5° | 42.5° |
| N6 | C10 | C12 | H22 | 161.9° | 161.9° |
| N6 | C10 | C11 | N7 | 3.8° | 3.8° |
| H19 | N6 | C10 | C11 | 72.4° | 72.4° |
| H19 | N6 | C10 | C12 | 51.9° | 51.9° |
| H19 | N6 | C10 | H20 | 169.1° | 169.1° |
| C11 | C10 | C12 | H20 | 117.2° | 117.2° |
| C10 | C11 | O4 | N7 | 178.3° | 178.3° |
| C11 | C10 | C12 | O5 | 47.3° | 47.3° |
| C11 | C10 | C12 | H21 | 167.6° | 167.6° |
| C11 | C10 | C12 | H22 | 73.0° | 73.0° |
| C10 | C11 | N7 | C13 | 160.4° | 160.4° |
| C10 | C11 | N7 | H24 | 19.6° | 19.7° |
| C11 | C10 | N6 | C5 | 107.6° | 107.6° |
| C12 | C10 | C11 | O4 | 58.6° | 58.6° |
| C10 | C12 | O5 | H21 | 120.3° | 120.3° |
| C10 | C12 | O5 | H22 | 120.3° | 120.3° |
| C10 | C12 | H21 | H22 | 119.2° | 119.2° |
| C10 | C12 | O5 | H23 | 180.0° | 180.0° |
| C12 | C10 | N6 | C5 | 128.1° | 128.1° |
| C12 | C10 | C11 | N7 | 119.8° | 119.8° |
| H20 | C10 | C11 | O4 | 58.7° | 58.7° |
| H20 | C10 | C12 | O5 | 164.5° | 164.5° |
| H20 | C10 | C12 | H21 | 75.2° | 75.2° |
| H20 | C10 | C12 | H22 | 44.3° | 44.3° |
| H20 | C10 | N6 | C5 | 10.9° | 10.9° |
| H20 | C10 | C11 | N7 | 122.8° | 122.8° |
| O4 | C11 | N7 | C13 | 21.3° | 21.3° |
| O4 | C11 | N7 | H24 | 158.8° | 158.7° |
| O5 | C12 | H21 | H22 | 119.2° | 119.2° |
| H21 | C12 | O5 | H23 | 59.7° | 59.7° |
| H22 | C12 | O5 | H23 | 59.7° | 59.7° |
| N7 | C13 | C14 | C18 | 121.2° | 121.2° |
| N7 | C13 | C14 | H25 | 118.1° | 118.1° |
| N7 | C13 | C18 | H25 | 124.4° | 124.4° |
| N7 | C13 | C14 | C15 | 134.3° | 134.3° |
| N7 | C13 | C18 | O8 | 19.1° | 19.1° |
| C13 | N7 | H24 | C11 | 180.0° | 180.0° |
| N7 | C13 | C14 | H26 | 14.0° | 14.0° |
| N7 | C13 | C14 | H27 | 105.4° | 105.4° |
| N7 | C13 | C18 | N9 | 163.0° | 163.0° |
| C14 | C13 | C18 | H25 | 120.5° | 120.5° |
| C13 | C14 | C15 | H26 | 120.3° | 120.3° |
| C13 | C14 | C15 | H27 | 120.3° | 120.3° |
| C13 | C14 | C15 | C16 | 140.1° | 140.1° |
| C14 | C13 | C18 | O8 | 96.0° | 96.0° |
| C14 | C13 | N7 | H24 | 35.0° | 35.0° |
| C13 | C14 | H26 | H27 | 119.1° | 119.1° |
| C13 | C14 | C15 | H28 | 100.0° | 99.9° |
| C13 | C14 | C15 | H29 | 20.1° | 20.1° |
| C14 | C13 | N7 | C11 | 145.0° | 145.0° |
| C14 | C13 | C18 | N9 | 81.8° | 81.8° |
| C18 | C13 | C14 | C15 | 104.5° | 104.5° |
| C13 | C18 | O8 | N9 | 177.7° | 177.7° |
| C18 | C13 | N7 | H24 | 83.5° | 83.5° |
| C18 | C13 | C14 | H26 | 135.2° | 135.2° |
| C18 | C13 | C14 | H27 | 15.8° | 15.8° |
| C13 | C18 | N9 | C19 | 171.9° | 171.9° |
| C13 | C18 | N9 | H33 | 8.1° | 8.1° |
| C18 | C13 | N7 | C11 | 96.5° | 96.5° |
| C14 | C15 | C16 | H28 | 119.9° | 120.0° |
| C14 | C15 | C16 | H29 | 120.0° | 120.0° |
| C14 | C15 | C16 | N8 | 70.2° | 70.2° |
| C15 | C14 | C13 | H25 | 16.2° | 16.2° |
| C15 | C14 | H26 | H27 | 119.1° | 119.1° |
| C14 | C15 | H28 | H29 | 120.1° | 120.1° |
| C14 | C15 | C16 | H30 | 169.7° | 169.7° |
| C14 | C15 | C16 | H31 | 49.8° | 49.8° |
| C15 | C16 | N8 | H30 | 120.1° | 120.1° |
| C15 | C16 | N8 | H31 | 120.0° | 120.0° |
| C15 | C16 | N8 | O6 | 94.2° | 94.2° |
| C15 | C16 | N8 | C17 | 87.7° | 87.7° |
| C16 | C15 | C14 | H26 | 19.8° | 19.8° |
| C16 | C15 | C14 | H27 | 99.6° | 99.6° |
| C16 | C15 | H28 | H29 | 120.1° | 120.1° |
| C15 | C16 | H30 | H31 | 119.9° | 119.9° |
| C16 | N8 | O6 | C17 | 178.1° | 178.1° |
| C16 | N8 | C17 | O7 | 179.4° | 179.4° |
| N8 | C16 | C15 | H28 | 49.7° | 49.8° |
| N8 | C16 | C15 | H29 | 169.8° | 169.8° |
| N8 | C16 | H30 | H31 | 119.9° | 119.9° |
| C16 | N8 | C17 | H32 | 0.6° | 0.6° |
| C16 | N8 | O6 | FE1 | 159.1° | 159.1° |
| O6 | N8 | C17 | O7 | 1.3° | 1.3° |
| O6 | N8 | C16 | H30 | 145.8° | 145.8° |
| O6 | N8 | C16 | H31 | 25.9° | 25.9° |
| O6 | N8 | C17 | H32 | 178.7° | 178.7° |
| N8 | O6 | FE1 | O7 | 24.2° | 24.2° |
| N8 | O6 | FE1 | O10 | 70.0° | 70.0° |
| N8 | O6 | FE1 | O11 | 59.0° | 59.0° |
| N8 | O6 | FE1 | O20 | 130.1° | 130.1° |
| N8 | O6 | FE1 | O21 | 154.3° | 154.3° |
| N8 | C17 | O7 | H32 | 180.0° | 180.0° |
| C17 | N8 | C16 | H30 | 32.3° | 32.3° |
| C17 | N8 | C16 | H31 | 152.2° | 152.2° |
| N8 | C17 | O7 | FE1 | 20.7° | 20.7° |
| C17 | N8 | O6 | FE1 | 22.8° | 22.8° |
| C17 | O7 | FE1 | O10 | 87.7° | 87.7° |
| C17 | O7 | FE1 | O11 | 160.9° | 160.9° |
| C17 | O7 | FE1 | O6 | 23.7° | 23.7° |
| C17 | O7 | FE1 | O20 | 100.3° | 100.3° |
| C17 | O7 | FE1 | O21 | 19.4° | 19.4° |
| O8 | C18 | C13 | H25 | 143.5° | 143.5° |
| O8 | C18 | N9 | C19 | 10.3° | 10.3° |
| O8 | C18 | N9 | H33 | 169.6° | 169.6° |
| H24 | N7 | C13 | H25 | 152.4° | 152.4° |
| H25 | C13 | C14 | H26 | 104.1° | 104.1° |
| H25 | C13 | C14 | H27 | 136.4° | 136.4° |
| H25 | C13 | N7 | C11 | 27.6° | 27.6° |
| H25 | C13 | C18 | N9 | 38.6° | 38.6° |
| H26 | C14 | C15 | H28 | 139.7° | 139.8° |
| H26 | C14 | C15 | H29 | 100.2° | 100.2° |
| H27 | C14 | C15 | H28 | 20.3° | 20.3° |
| H27 | C14 | C15 | H29 | 140.4° | 140.4° |
| H28 | C15 | C16 | H30 | 70.3° | 70.3° |
| H28 | C15 | C16 | H31 | 169.8° | 169.8° |
| H29 | C15 | C16 | H30 | 49.8° | 49.8° |
| H29 | C15 | C16 | H31 | 70.2° | 70.2° |
| H32 | C17 | O7 | FE1 | 159.3° | 159.3° |
| C19 | N9 | H33 | C18 | 180.0° | 180.0° |
| N9 | C19 | C20 | C21 | 125.6° | 125.6° |
| N9 | C19 | C20 | H34 | 120.1° | 120.1° |
| N9 | C19 | C21 | H34 | 115.4° | 115.4° |
| N9 | C19 | C20 | O9 | 137.8° | 137.8° |
| N9 | C19 | C21 | C22 | 179.2° | 179.2° |
| N9 | C19 | C21 | H35 | 60.0° | 60.0° |
| N9 | C19 | C21 | H36 | 58.4° | 58.4° |
| N9 | C19 | C20 | N11 | 43.6° | 43.6° |
| H33 | N9 | C19 | C20 | 99.9° | 99.9° |
| H33 | N9 | C19 | C21 | 25.5° | 25.5° |
| H33 | N9 | C19 | H34 | 140.4° | 140.4° |
| C20 | C19 | C21 | H34 | 114.2° | 114.2° |
| C19 | C20 | O9 | N11 | 178.5° | 178.5° |
| C20 | C19 | C21 | C22 | 48.8° | 48.8° |
| C20 | C19 | C21 | H35 | 169.5° | 169.5° |
| C20 | C19 | C21 | H36 | 72.0° | 72.0° |
| C19 | C20 | N11 | C25 | 169.0° | 169.0° |
| C19 | C20 | N11 | H45 | 11.0° | 11.0° |
| C20 | C19 | N9 | C18 | 80.1° | 80.1° |
| C21 | C19 | C20 | O9 | 96.6° | 96.6° |
| C19 | C21 | C22 | H35 | 120.8° | 120.8° |
| C19 | C21 | C22 | H36 | 120.8° | 120.8° |
| C19 | C21 | H35 | H36 | 117.6° | 117.6° |
| C19 | C21 | C22 | C23 | 73.0° | 73.0° |
| C19 | C21 | C22 | H37 | 166.8° | 166.8° |
| C19 | C21 | C22 | H38 | 47.3° | 47.3° |
| C21 | C19 | N9 | C18 | 154.5° | 154.5° |
| C21 | C19 | C20 | N11 | 82.0° | 82.0° |
| H34 | C19 | C20 | O9 | 17.7° | 17.7° |
| H34 | C19 | C21 | C22 | 65.5° | 65.5° |
| H34 | C19 | C21 | H35 | 55.3° | 55.3° |
| H34 | C19 | C21 | H36 | 173.7° | 173.7° |
| H34 | C19 | N9 | C18 | 39.6° | 39.6° |
| H34 | C19 | C20 | N11 | 163.8° | 163.8° |
| O9 | C20 | N11 | C25 | 9.5° | 9.5° |
| O9 | C20 | N11 | H45 | 170.5° | 170.5° |
| C22 | C21 | H35 | H36 | 117.5° | 117.5° |
| C21 | C22 | C23 | H37 | 120.2° | 120.2° |
| C21 | C22 | C23 | H38 | 120.2° | 120.2° |
| C21 | C22 | H37 | H38 | 119.3° | 119.3° |
| C21 | C22 | C23 | C24 | 168.2° | 168.2° |
| C21 | C22 | C23 | H39 | 48.0° | 48.0° |
| C21 | C22 | C23 | H40 | 71.6° | 71.6° |
| H35 | C21 | C22 | C23 | 47.8° | 47.8° |
| H35 | C21 | C22 | H37 | 72.4° | 72.4° |
| H35 | C21 | C22 | H38 | 168.1° | 168.1° |
| H36 | C21 | C22 | C23 | 166.2° | 166.2° |
| H36 | C21 | C22 | H37 | 46.0° | 46.0° |
| H36 | C21 | C22 | H38 | 73.5° | 73.5° |
| C23 | C22 | H37 | H38 | 119.4° | 119.4° |
| C22 | C23 | C24 | H39 | 120.2° | 120.2° |
| C22 | C23 | C24 | H40 | 120.2° | 120.2° |
| C22 | C23 | H39 | H40 | 119.4° | 119.4° |
| C22 | C23 | C24 | N10 | 71.0° | 71.0° |
| C22 | C23 | C24 | H41 | 169.0° | 169.0° |
| C22 | C23 | C24 | H42 | 49.0° | 49.0° |
| H37 | C22 | C23 | C24 | 71.6° | 71.6° |
| H37 | C22 | C23 | H39 | 168.2° | 168.2° |
| H37 | C22 | C23 | H40 | 48.6° | 48.6° |
| H38 | C22 | C23 | C24 | 48.0° | 48.0° |
| H38 | C22 | C23 | H39 | 72.2° | 72.2° |
| H38 | C22 | C23 | H40 | 168.2° | 168.2° |
| C24 | C23 | H39 | H40 | 119.4° | 119.4° |
| C23 | C24 | N10 | H41 | 120.0° | 120.0° |
| C23 | C24 | N10 | H42 | 120.0° | 120.0° |
| C23 | C24 | H41 | H42 | 120.0° | 120.0° |
| C23 | C24 | N10 | H43 | 77.6° | 77.6° |
| C23 | C24 | N10 | H44 | 39.1° | 39.1° |
| C23 | C24 | N10 | C36 | 160.8° | 160.8° |
| H39 | C23 | C24 | N10 | 49.2° | 49.2° |
| H39 | C23 | C24 | H41 | 70.8° | 70.8° |
| H39 | C23 | C24 | H42 | 169.2° | 169.2° |
| H40 | C23 | C24 | N10 | 168.8° | 168.8° |
| H40 | C23 | C24 | H41 | 48.8° | 48.8° |
| H40 | C23 | C24 | H42 | 71.2° | 71.2° |
| N10 | C24 | H41 | H42 | 120.0° | 120.0° |
| C24 | N10 | H43 | H44 | 114.7° | 114.7° |
| C24 | N10 | H43 | C36 | 130.5° | 130.5° |
| C24 | N10 | H44 | C36 | 130.5° | 130.5° |
| C24 | N10 | C36 | C35 | 179.8° | 179.8° |
| C24 | N10 | C36 | O15 | 0.2° | 0.2° |
| H41 | C24 | N10 | H43 | 162.4° | 162.4° |
| H41 | C24 | N10 | H44 | 80.8° | 80.8° |
| H41 | C24 | N10 | C36 | 40.8° | 40.8° |
| H42 | C24 | N10 | H43 | 42.4° | 42.4° |
| H42 | C24 | N10 | H44 | 159.1° | 159.1° |
| H42 | C24 | N10 | C36 | 79.2° | 79.2° |
| H43 | N10 | H44 | C36 | 114.7° | 114.7° |
| H43 | N10 | C36 | C35 | 58.6° | 58.6° |
| H43 | N10 | C36 | O15 | 121.8° | 121.8° |
| H44 | N10 | C36 | C35 | 58.1° | 58.1° |
| H44 | N10 | C36 | O15 | 121.5° | 121.5° |
| N11 | C25 | C26 | C30 | 128.9° | 128.9° |
| N11 | C25 | C26 | H46 | 118.4° | 118.4° |
| N11 | C25 | C30 | H46 | 118.6° | 118.6° |
| N11 | C25 | C26 | C27 | 54.2° | 54.2° |
| N11 | C25 | C30 | O12 | 68.9° | 68.9° |
| C25 | N11 | H45 | C20 | 180.0° | 180.0° |
| N11 | C25 | C26 | H47 | 66.7° | 66.7° |
| N11 | C25 | C26 | H48 | 175.2° | 175.2° |
| N11 | C25 | C30 | N13 | 108.8° | 108.8° |
| C26 | C25 | C30 | H46 | 112.5° | 112.5° |
| C25 | C26 | C27 | H47 | 121.0° | 121.0° |
| C25 | C26 | C27 | H48 | 120.9° | 120.9° |
| C25 | C26 | C27 | C28 | 111.5° | 111.5° |
| C26 | C25 | C30 | O12 | 162.2° | 162.2° |
| C26 | C25 | N11 | H45 | 96.6° | 96.6° |
| C25 | C26 | H47 | H48 | 117.0° | 117.0° |
| C25 | C26 | C27 | H49 | 8.7° | 8.8° |
| C25 | C26 | C27 | H50 | 128.2° | 128.2° |
| C26 | C25 | N11 | C20 | 83.4° | 83.4° |
| C26 | C25 | C30 | N13 | 20.1° | 20.1° |
| C30 | C25 | C26 | C27 | 176.9° | 176.9° |
| C25 | C30 | O12 | N13 | 177.5° | 177.5° |
| C30 | C25 | N11 | H45 | 139.9° | 139.9° |
| C30 | C25 | C26 | H47 | 62.2° | 62.2° |
| C30 | C25 | C26 | H48 | 55.9° | 55.9° |
| C25 | C30 | N13 | C31 | 160.1° | 160.1° |
| C25 | C30 | N13 | H54 | 19.9° | 19.9° |
| C30 | C25 | N11 | C20 | 40.0° | 40.0° |
| C26 | C27 | C28 | H49 | 120.3° | 120.3° |
| C26 | C27 | C28 | H50 | 120.3° | 120.3° |
| C26 | C27 | C28 | N12 | 162.9° | 162.9° |
| C27 | C26 | C25 | H46 | 64.1° | 64.1° |
| C27 | C26 | H47 | H48 | 117.0° | 117.0° |
| C26 | C27 | H49 | H50 | 119.1° | 119.1° |
| C26 | C27 | C28 | H51 | 77.9° | 77.9° |
| C26 | C27 | C28 | H52 | 43.8° | 43.8° |
| C27 | C28 | N12 | H51 | 119.2° | 119.2° |
| C27 | C28 | N12 | H52 | 119.1° | 119.1° |
| C27 | C28 | N12 | O10 | 10.1° | 10.1° |
| C27 | C28 | N12 | C29 | 169.9° | 169.9° |
| C28 | C27 | C26 | H47 | 127.5° | 127.5° |
| C28 | C27 | C26 | H48 | 9.4° | 9.4° |
| C28 | C27 | H49 | H50 | 119.1° | 119.1° |
| C27 | C28 | H51 | H52 | 122.5° | 122.5° |
| C28 | N12 | O10 | C29 | 180.0° | 180.0° |
| C28 | N12 | C29 | O11 | 179.2° | 179.2° |
| N12 | C28 | C27 | H49 | 42.6° | 42.6° |
| N12 | C28 | C27 | H50 | 76.8° | 76.8° |
| N12 | C28 | H51 | H52 | 122.5° | 122.5° |
| C28 | N12 | C29 | H53 | 0.8° | 0.8° |
| C28 | N12 | O10 | FE1 | 177.6° | 177.6° |
| O10 | N12 | C29 | O11 | 0.8° | 0.8° |
| O10 | N12 | C28 | H51 | 129.2° | 129.2° |
| O10 | N12 | C28 | H52 | 109.1° | 109.1° |
| O10 | N12 | C29 | H53 | 179.2° | 179.2° |
| N12 | O10 | FE1 | O7 | 92.8° | 92.8° |
| N12 | O10 | FE1 | O11 | 3.1° | 3.1° |
| N12 | O10 | FE1 | O6 | 170.3° | 170.3° |
| N12 | O10 | FE1 | O20 | 67.4° | 67.4° |
| N12 | O10 | FE1 | O21 | 106.8° | 106.8° |
| N12 | C29 | O11 | H53 | 180.0° | 180.0° |
| C29 | N12 | C28 | H51 | 50.7° | 50.7° |
| C29 | N12 | C28 | H52 | 71.0° | 71.0° |
| C29 | N12 | O10 | FE1 | 2.4° | 2.4° |
| N12 | C29 | O11 | FE1 | 3.6° | 3.6° |
| C29 | O11 | FE1 | O7 | 93.9° | 93.9° |
| C29 | O11 | FE1 | O10 | 3.5° | 3.5° |
| C29 | O11 | FE1 | O6 | 127.7° | 127.7° |
| C29 | O11 | FE1 | O20 | 162.2° | 162.2° |
| C29 | O11 | FE1 | O21 | 86.2° | 86.2° |
| O12 | C30 | C25 | H46 | 49.7° | 49.7° |
| O12 | C30 | N13 | C31 | 22.3° | 22.3° |
| O12 | C30 | N13 | H54 | 157.7° | 157.7° |
| H45 | N11 | C25 | H46 | 21.5° | 21.5° |
| H46 | C25 | C26 | H47 | 174.9° | 174.9° |
| H46 | C25 | C26 | H48 | 56.8° | 56.8° |
| H46 | C25 | N11 | C20 | 158.5° | 158.5° |
| H46 | C25 | C30 | N13 | 132.6° | 132.6° |
| H47 | C26 | C27 | H49 | 112.2° | 112.2° |
| H47 | C26 | C27 | H50 | 7.2° | 7.2° |
| H48 | C26 | C27 | H49 | 129.7° | 129.7° |
| H48 | C26 | C27 | H50 | 110.9° | 110.9° |
| H49 | C27 | C28 | H51 | 161.8° | 161.7° |
| H49 | C27 | C28 | H52 | 76.5° | 76.5° |
| H50 | C27 | C28 | H51 | 42.3° | 42.3° |
| H50 | C27 | C28 | H52 | 164.1° | 164.1° |
| H53 | C29 | O11 | FE1 | 176.4° | 176.4° |
| C31 | N13 | H54 | C30 | 180.0° | 180.0° |
| N13 | C31 | C32 | C33 | 124.7° | 124.7° |
| N13 | C31 | C32 | H55 | 118.1° | 118.1° |
| N13 | C31 | C33 | H55 | 116.9° | 116.9° |
| N13 | C31 | C32 | O13 | 128.3° | 128.3° |
| N13 | C31 | C33 | O14 | 175.0° | 175.0° |
| N13 | C31 | C33 | C34 | 50.9° | 50.9° |
| N13 | C31 | C33 | H56 | 66.5° | 66.5° |
| N13 | C31 | C32 | N14 | 52.5° | 52.5° |
| H54 | N13 | C31 | C32 | 62.4° | 62.4° |
| H54 | N13 | C31 | C33 | 64.1° | 64.1° |
| H54 | N13 | C31 | H55 | 180.0° | 179.9° |
| C32 | C31 | C33 | H55 | 117.5° | 117.5° |
| C31 | C32 | O13 | N14 | 179.1° | 179.1° |
| C32 | C31 | C33 | O14 | 49.4° | 49.4° |
| C32 | C31 | C33 | C34 | 74.7° | 74.7° |
| C32 | C31 | C33 | H56 | 167.9° | 167.9° |
| C31 | C32 | N14 | C35 | 168.8° | 168.8° |
| C31 | C32 | N14 | H61 | 11.2° | 11.2° |
| C32 | C31 | N13 | C30 | 117.6° | 117.6° |
| C33 | C31 | C32 | O13 | 3.7° | 3.7° |
| C31 | C33 | O14 | C34 | 125.3° | 125.3° |
| C31 | C33 | O14 | H56 | 117.4° | 117.4° |
| C31 | C33 | C34 | H56 | 117.2° | 117.2° |
| C31 | C33 | O14 | H57 | 42.2° | 42.2° |
| C31 | C33 | C34 | H58 | 180.0° | 180.0° |
| C31 | C33 | C34 | H59 | 60.0° | 60.0° |
| C31 | C33 | C34 | H60 | 60.0° | 60.0° |
| C33 | C31 | N13 | C30 | 115.9° | 115.9° |
| C33 | C31 | C32 | N14 | 177.2° | 177.2° |
| H55 | C31 | C32 | O13 | 113.6° | 113.6° |
| H55 | C31 | C33 | O14 | 68.1° | 68.1° |
| H55 | C31 | C33 | C34 | 167.8° | 167.8° |
| H55 | C31 | C33 | H56 | 50.4° | 50.4° |
| H55 | C31 | N13 | C30 | 0.0° | 0.0° |
| H55 | C31 | C32 | N14 | 65.6° | 65.6° |
| O13 | C32 | N14 | C35 | 12.0° | 12.0° |
| O13 | C32 | N14 | H61 | 167.9° | 167.9° |
| O14 | C33 | C34 | H56 | 118.2° | 118.2° |
| O14 | C33 | C34 | H58 | 55.5° | 55.5° |
| O14 | C33 | C34 | H59 | 175.4° | 175.4° |
| O14 | C33 | C34 | H60 | 64.5° | 64.5° |
| C34 | C33 | O14 | H57 | 83.0° | 83.0° |
| C33 | C34 | H58 | H59 | 120.0° | 120.0° |
| C33 | C34 | H58 | H60 | 120.0° | 120.0° |
| C33 | C34 | H59 | H60 | 120.0° | 120.0° |
| H56 | C33 | O14 | H57 | 159.6° | 159.6° |
| H56 | C33 | C34 | H58 | 62.8° | 62.8° |
| H56 | C33 | C34 | H59 | 57.2° | 57.2° |
| H56 | C33 | C34 | H60 | 177.2° | 177.2° |
| H58 | C34 | H59 | H60 | 120.0° | 120.0° |
| C35 | N14 | H61 | C32 | 180.0° | 180.0° |
| N14 | C35 | C36 | C37 | 123.4° | 123.4° |
| N14 | C35 | C36 | H62 | 119.7° | 119.7° |
| N14 | C35 | C37 | H62 | 123.0° | 123.0° |
| N14 | C35 | C36 | O15 | 136.1° | 136.1° |
| N14 | C35 | C37 | O16 | 122.7° | 122.7° |
| N14 | C35 | C37 | C38 | 3.3° | 3.3° |
| N14 | C35 | C37 | H63 | 117.3° | 117.3° |
| N14 | C35 | C36 | N10 | 44.3° | 44.3° |
| H61 | N14 | C35 | C36 | 5.1° | 5.1° |
| H61 | N14 | C35 | C37 | 113.5° | 113.5° |
| H61 | N14 | C35 | H62 | 124.3° | 124.3° |
| C36 | C35 | C37 | H62 | 117.3° | 117.3° |
| C35 | C36 | O15 | N10 | 179.6° | 179.6° |
| C36 | C35 | C37 | O16 | 3.1° | 3.1° |
| C36 | C35 | C37 | C38 | 116.3° | 116.3° |
| C36 | C35 | C37 | H63 | 123.0° | 123.0° |
| C36 | C35 | N14 | C32 | 174.9° | 174.9° |
| C37 | C35 | C36 | O15 | 100.5° | 100.5° |
| C35 | C37 | O16 | C38 | 123.0° | 123.0° |
| C35 | C37 | O16 | H63 | 118.7° | 118.7° |
| C35 | C37 | C38 | H63 | 120.3° | 120.3° |
| C35 | C37 | O16 | H64 | 180.0° | 180.0° |
| C35 | C37 | C38 | H65 | 180.0° | 180.0° |
| C35 | C37 | C38 | H66 | 60.0° | 60.0° |
| C35 | C37 | C38 | H67 | 60.0° | 60.0° |
| C37 | C35 | N14 | C32 | 66.5° | 66.5° |
| C37 | C35 | C36 | N10 | 79.1° | 79.1° |
| H62 | C35 | C36 | O15 | 16.4° | 16.4° |
| H62 | C35 | C37 | O16 | 114.2° | 114.2° |
| H62 | C35 | C37 | C38 | 126.4° | 126.4° |
| H62 | C35 | C37 | H63 | 5.7° | 5.7° |
| H62 | C35 | N14 | C32 | 55.7° | 55.7° |
| H62 | C35 | C36 | N10 | 164.0° | 164.0° |
| O16 | C37 | C38 | H63 | 119.1° | 119.1° |
| O16 | C37 | C38 | H65 | 59.4° | 59.4° |
| O16 | C37 | C38 | H66 | 179.4° | 179.4° |
| O16 | C37 | C38 | H67 | 60.6° | 60.6° |
| C38 | C37 | O16 | H64 | 57.0° | 57.0° |
| C37 | C38 | H65 | H66 | 120.0° | 120.0° |
| C37 | C38 | H65 | H67 | 120.0° | 120.0° |
| C37 | C38 | H66 | H67 | 120.0° | 120.0° |
| H63 | C37 | O16 | H64 | 61.3° | 61.3° |
| H63 | C37 | C38 | H65 | 59.7° | 59.7° |
| H63 | C37 | C38 | H66 | 60.3° | 60.3° |
| H63 | C37 | C38 | H67 | 179.7° | 179.7° |
| H65 | C38 | H66 | H67 | 120.0° | 120.0° |
| O17 | C39 | O18 | C40 | 180.0° | 180.0° |
| O17 | C39 | C40 | C41 | 29.8° | 29.8° |
| O17 | C39 | O18 | H68 | 0.0° | 0.0° |
| O17 | C39 | C40 | H69 | 90.6° | 90.6° |
| O17 | C39 | C40 | H70 | 150.2° | 150.2° |
| O18 | C39 | C40 | C41 | 150.2° | 150.2° |
| O18 | C39 | C40 | H69 | 89.4° | 89.4° |
| O18 | C39 | C40 | H70 | 29.8° | 29.8° |
| C39 | C40 | C41 | H69 | 120.4° | 120.4° |
| C39 | C40 | C41 | H70 | 120.4° | 120.4° |
| C39 | C40 | C41 | C42 | 70.8° | 70.8° |
| C40 | C39 | O18 | H68 | 180.0° | 180.0° |
| C39 | C40 | H69 | H70 | 118.9° | 118.9° |
| C39 | C40 | C41 | H71 | 49.2° | 49.2° |
| C39 | C40 | C41 | H72 | 169.2° | 169.2° |
| C40 | C41 | C42 | H71 | 120.0° | 120.0° |
| C40 | C41 | C42 | H72 | 120.0° | 120.0° |
| C40 | C41 | C42 | O19 | 38.0° | 38.0° |
| C40 | C41 | C42 | N15 | 142.0° | 142.0° |
| C41 | C40 | H69 | H70 | 118.9° | 118.9° |
| C40 | C41 | H71 | H72 | 120.0° | 120.0° |
| C41 | C42 | O19 | N15 | 180.0° | 180.0° |
| C41 | C42 | N15 | C43 | 179.8° | 179.8° |
| C42 | C41 | C40 | H69 | 168.8° | 168.8° |
| C42 | C41 | C40 | H70 | 49.5° | 49.5° |
| C42 | C41 | H71 | H72 | 119.9° | 119.9° |
| C41 | C42 | N15 | H73 | 0.3° | 0.3° |
| O19 | C42 | N15 | C43 | 0.2° | 0.2° |
| O19 | C42 | C41 | H71 | 82.0° | 82.0° |
| O19 | C42 | C41 | H72 | 158.1° | 158.1° |
| O19 | C42 | N15 | H73 | 179.7° | 179.7° |
| C42 | N15 | C43 | H73 | 180.0° | 180.0° |
| C42 | N15 | C43 | C44 | 97.1° | 97.1° |
| C42 | N15 | C43 | C53 | 81.9° | 81.9° |
| N15 | C42 | C41 | H71 | 98.0° | 98.0° |
| N15 | C42 | C41 | H72 | 21.9° | 21.9° |
| N15 | C43 | C44 | C53 | 178.9° | 178.9° |
| N15 | C43 | C44 | C45 | 179.6° | 179.6° |
| N15 | C43 | C53 | N16 | 178.9° | 178.9° |
| N15 | C43 | C53 | N17 | 1.2° | 1.2° |
| N15 | C43 | C44 | H74 | 0.4° | 0.4° |
| C43 | C44 | C45 | H74 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 179.8° | 179.8° |
| C43 | C44 | C45 | C50 | 0.2° | 0.2° |
| C44 | C43 | C53 | N16 | 0.1° | 0.1° |
| C44 | C43 | C53 | N17 | 179.8° | 179.8° |
| C44 | C43 | N15 | H73 | 82.9° | 82.9° |
| C53 | C43 | C44 | C45 | 0.6° | 0.6° |
| C43 | C53 | N16 | C50 | 1.6° | 1.6° |
| C43 | C53 | N16 | C51 | 177.4° | 177.4° |
| C43 | C53 | N16 | N17 | 179.9° | 179.9° |
| C43 | C53 | N17 | C54 | 176.2° | 176.2° |
| C53 | C43 | N15 | H73 | 98.1° | 98.1° |
| C53 | C43 | C44 | H74 | 179.4° | 179.4° |
| C43 | C53 | N17 | H80 | 3.8° | 3.8° |
| C44 | C45 | C46 | C50 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 179.8° | 179.8° |
| C44 | C45 | C50 | C49 | 179.8° | 179.8° |
| C44 | C45 | C50 | N16 | 1.6° | 1.6° |
| C44 | C45 | C46 | H75 | 0.2° | 0.2° |
| C45 | C46 | C47 | H75 | 180.0° | 180.0° |
| C45 | C46 | C47 | O20 | 179.9° | 179.9° |
| C45 | C46 | C47 | C48 | 0.2° | 0.2° |
| C46 | C45 | C50 | C49 | 0.2° | 0.2° |
| C46 | C45 | C50 | N16 | 178.4° | 178.4° |
| C46 | C45 | C44 | H74 | 0.2° | 0.2° |
| C50 | C45 | C46 | C47 | 0.2° | 0.2° |
| C45 | C50 | C49 | C48 | 0.3° | 0.3° |
| C45 | C50 | C49 | N16 | 178.5° | 178.5° |
| C45 | C50 | N16 | C51 | 178.0° | 178.0° |
| C45 | C50 | N16 | C53 | 2.3° | 2.3° |
| C50 | C45 | C44 | H74 | 179.9° | 179.9° |
| C50 | C45 | C46 | H75 | 179.8° | 179.8° |
| C45 | C50 | C49 | H76 | 179.7° | 179.7° |
| C46 | C47 | O20 | C48 | 179.8° | 179.8° |
| C46 | C47 | C48 | O21 | 178.7° | 178.7° |
| C46 | C47 | C48 | C49 | 0.3° | 0.3° |
| C46 | C47 | O20 | FE1 | 166.5° | 166.5° |
| O20 | C47 | C48 | O21 | 1.1° | 1.1° |
| O20 | C47 | C48 | C49 | 179.9° | 179.9° |
| O20 | C47 | C46 | H75 | 0.0° | 0.0° |
| C47 | O20 | FE1 | O7 | 173.5° | 173.5° |
| C47 | O20 | FE1 | O10 | 26.5° | 26.5° |
| C47 | O20 | FE1 | O11 | 86.2° | 86.2° |
| C47 | O20 | FE1 | O6 | 101.4° | 101.4° |
| C47 | O20 | FE1 | O21 | 14.5° | 14.5° |
| C47 | C48 | O21 | C49 | 178.9° | 178.9° |
| C47 | C48 | C49 | C50 | 0.3° | 0.3° |
| C48 | C47 | C46 | H75 | 179.8° | 179.8° |
| C47 | C48 | C49 | H76 | 179.7° | 179.7° |
| C48 | C47 | O20 | FE1 | 13.3° | 13.3° |
| C47 | C48 | O21 | FE1 | 11.5° | 11.5° |
| O21 | C48 | C49 | C50 | 178.5° | 178.5° |
| O21 | C48 | C49 | H76 | 1.5° | 1.5° |
| C48 | O21 | FE1 | O7 | 100.0° | 100.0° |
| C48 | O21 | FE1 | O10 | 150.7° | 150.7° |
| C48 | O21 | FE1 | O11 | 79.7° | 79.7° |
| C48 | O21 | FE1 | O6 | 95.9° | 95.9° |
| C48 | O21 | FE1 | O20 | 14.0° | 14.0° |
| C48 | C49 | C50 | H76 | 180.0° | 180.0° |
| C48 | C49 | C50 | N16 | 178.2° | 178.2° |
| C49 | C48 | O21 | FE1 | 167.4° | 167.4° |
| C49 | C50 | N16 | C51 | 3.5° | 3.5° |
| C49 | C50 | N16 | C53 | 179.2° | 179.2° |
| C50 | N16 | C51 | C53 | 175.9° | 175.9° |
| C50 | N16 | C51 | C52 | 79.9° | 79.9° |
| C50 | N16 | C51 | C55 | 157.1° | 157.1° |
| C50 | N16 | C53 | N17 | 178.3° | 178.3° |
| N16 | C50 | C49 | H76 | 1.7° | 1.7° |
| C50 | N16 | C51 | H77 | 36.0° | 36.0° |
| N16 | C51 | C52 | C55 | 123.5° | 123.5° |
| N16 | C51 | C52 | H77 | 116.4° | 116.4° |
| N16 | C51 | C55 | H77 | 121.5° | 121.6° |
| N16 | C51 | C52 | O22 | 41.6° | 41.6° |
| C51 | N16 | C53 | N17 | 2.5° | 2.5° |
| N16 | C51 | C55 | C54 | 47.4° | 47.4° |
| N16 | C51 | C55 | H78 | 168.3° | 168.3° |
| N16 | C51 | C55 | H79 | 73.6° | 73.6° |
| N16 | C51 | C52 | N1 | 137.6° | 137.6° |
| C53 | N16 | C51 | C52 | 96.0° | 96.0° |
| C53 | N16 | C51 | C55 | 27.0° | 27.0° |
| N16 | C53 | N17 | C54 | 4.0° | 4.0° |
| C53 | N16 | C51 | H77 | 148.1° | 148.2° |
| N16 | C53 | N17 | H80 | 176.1° | 176.1° |
| C52 | C51 | C55 | H77 | 120.2° | 120.2° |
| C51 | C52 | O22 | N1 | 179.2° | 179.2° |
| C52 | C51 | C55 | C54 | 70.8° | 70.8° |
| C52 | C51 | C55 | H78 | 50.1° | 50.1° |
| C52 | C51 | C55 | H79 | 168.2° | 168.2° |
| C55 | C51 | C52 | O22 | 81.8° | 81.8° |
| C51 | C55 | C54 | N17 | 39.2° | 39.2° |
| C51 | C55 | C54 | H78 | 121.0° | 121.0° |
| C51 | C55 | C54 | H79 | 121.0° | 121.0° |
| C51 | C55 | H78 | H79 | 117.0° | 117.0° |
| C51 | C55 | C54 | H81 | 158.9° | 158.9° |
| C51 | C55 | C54 | H82 | 80.5° | 80.5° |
| C55 | C51 | C52 | N1 | 99.0° | 99.0° |
| O22 | C52 | C51 | H77 | 158.0° | 158.0° |
| C53 | N17 | C54 | H80 | 180.0° | 180.0° |
| C53 | N17 | C54 | C55 | 14.8° | 14.8° |
| C53 | N17 | C54 | H81 | 134.5° | 134.5° |
| C53 | N17 | C54 | H82 | 104.9° | 104.9° |
| N17 | C54 | C55 | H81 | 119.7° | 119.7° |
| N17 | C54 | C55 | H82 | 119.7° | 119.7° |
| N17 | C54 | C55 | H78 | 160.2° | 160.2° |
| N17 | C54 | C55 | H79 | 81.8° | 81.8° |
| N17 | C54 | H81 | H82 | 120.9° | 120.9° |
| C54 | C55 | C51 | H77 | 168.9° | 169.0° |
| C54 | C55 | H78 | H79 | 117.0° | 117.0° |
| C55 | C54 | N17 | H80 | 165.1° | 165.1° |
| C55 | C54 | H81 | H82 | 120.9° | 120.9° |
| H69 | C40 | C41 | H71 | 71.2° | 71.2° |
| H69 | C40 | C41 | H72 | 48.8° | 48.8° |
| H70 | C40 | C41 | H71 | 169.6° | 169.6° |
| H70 | C40 | C41 | H72 | 70.5° | 70.5° |
| H77 | C51 | C55 | H78 | 70.1° | 70.1° |
| H77 | C51 | C55 | H79 | 48.0° | 48.0° |
| H77 | C51 | C52 | N1 | 21.2° | 21.2° |
| H78 | C55 | C54 | H81 | 80.1° | 80.1° |
| H78 | C55 | C54 | H82 | 40.5° | 40.5° |
| H79 | C55 | C54 | H81 | 38.0° | 38.0° |
| H79 | C55 | C54 | H82 | 158.5° | 158.5° |
| H80 | N17 | C54 | H81 | 45.4° | 45.4° |
| H80 | N17 | C54 | H82 | 75.1° | 75.1° |
| O7 | FE1 | O10 | O11 | 95.9° | 95.9° |
| O7 | FE1 | O10 | O6 | 77.5° | 77.5° |
| O7 | FE1 | O10 | O20 | 160.2° | 160.2° |
| O7 | FE1 | O10 | O21 | 160.4° | 160.4° |
| O7 | FE1 | O11 | O6 | 33.9° | 33.9° |
| O7 | FE1 | O11 | O20 | 104.0° | 104.0° |
| O7 | FE1 | O11 | O21 | 179.9° | 179.9° |
| O7 | FE1 | O6 | O20 | 105.9° | 105.9° |
| O7 | FE1 | O6 | O21 | 178.5° | 178.5° |
| O7 | FE1 | O20 | O21 | 159.0° | 159.0° |
| O10 | FE1 | O11 | O6 | 131.2° | 131.2° |
| O10 | FE1 | O11 | O20 | 158.7° | 158.7° |
| O10 | FE1 | O11 | O21 | 82.7° | 82.7° |
| O10 | FE1 | O6 | O20 | 159.9° | 159.9° |
| O10 | FE1 | O6 | O21 | 84.3° | 84.3° |
| O10 | FE1 | O20 | O21 | 41.0° | 41.0° |
| O11 | FE1 | O6 | O20 | 71.2° | 71.2° |
| O11 | FE1 | O6 | O21 | 146.7° | 146.7° |
| O11 | FE1 | O20 | O21 | 100.7° | 100.7° |
| O6 | FE1 | O20 | O21 | 86.9° | 86.9° |
