PRD_000336
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | O2 | sing | 1.35Å | 1.47Å | |
| O2 | C2 | sing | 1.45Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C15 | sing | 1.47Å | 1.45Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.25Å | |
| C19 | O6 | sing | 1.34Å | 1.25Å | |
| O6 | H25 | sing | 0.97Å | 0.95Å | |
| N3 | C20 | sing | 1.46Å | 1.46Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | O7 | doub | 1.21Å | 1.23Å | |
| C22 | O8 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| O8 | H29 | sing | 0.97Å | 0.95Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.45Å | Aromatic |
| C25 | C37 | sing | 1.53Å | 1.56Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| N4 | N5 | sing | 1.40Å | 1.45Å | |
| N4 | H35 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C38 | sing | 1.38Å | 1.43Å | Aromatic |
| C26 | H36 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H37 | sing | 1.08Å | 1.08Å | |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | N6 | sing | 1.40Å | 1.49Å | |
| C29 | C38 | doub | 1.39Å | 1.44Å | Aromatic |
| C30 | C31 | sing | 1.53Å | 1.57Å | |
| C30 | C33 | sing | 1.51Å | 1.54Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | N5 | sing | 1.35Å | 1.37Å | |
| C32 | O10 | doub | 1.21Å | 1.23Å | |
| C33 | N6 | sing | 1.35Å | 1.41Å | |
| C33 | O9 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.51Å | 1.50Å | |
| C34 | N5 | sing | 1.46Å | 1.48Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C35 | O11 | doub | 1.21Å | 1.33Å | |
| C35 | O12 | sing | 1.34Å | 1.22Å | |
| C36 | N6 | sing | 1.47Å | 1.50Å | |
| C36 | C37 | sing | 1.54Å | 1.56Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| C37 | H48 | sing | 1.09Å | 1.10Å | |
| O12 | H49 | sing | 0.97Å | 0.95Å | |
| C38 | H50 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C21 | N4 | sing | 1.35Å | 1.31Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C16 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 116.2° | 120.0° |
| O1 | C1 | N1 | 119.0° | 120.0° |
| C1 | O2 | C2 | 131.9° | 117.1° |
| O2 | C1 | N1 | 110.4° | 120.0° |
| O2 | C2 | C3 | 138.9° | 109.5° |
| O2 | C2 | H1 | 101.7° | 109.4° |
| O2 | C2 | H2 | 101.7° | 109.4° |
| C3 | C2 | H1 | 101.7° | 109.5° |
| C3 | C2 | H2 | 101.7° | 109.5° |
| C2 | C3 | C4 | 113.4° | 120.0° |
| C2 | C3 | C8 | 126.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| C4 | C3 | C8 | 120.6° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C3 | C8 | C7 | 119.1° | 120.0° |
| C3 | C8 | H7 | 120.4° | 120.0° |
| C5 | C4 | H3 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H4 | 120.3° | 120.0° |
| C6 | C5 | H4 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C6 | C7 | H6 | 119.7° | 120.0° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C7 | C8 | H7 | 120.5° | 120.0° |
| C9 | N1 | H8 | 118.3° | 120.1° |
| N1 | C9 | C10 | 113.1° | 109.4° |
| N1 | C9 | C11 | 110.5° | 109.5° |
| N1 | C9 | H9 | 108.8° | 109.5° |
| C9 | N1 | C1 | 123.4° | 120.0° |
| H8 | N1 | C1 | 118.3° | 120.0° |
| C10 | C9 | C11 | 108.3° | 109.4° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C9 | C10 | O3 | 121.1° | 120.0° |
| C9 | C10 | N2 | 115.7° | 120.0° |
| C11 | C9 | H9 | 107.9° | 109.5° |
| C9 | C11 | C12 | 119.0° | 109.5° |
| C9 | C11 | H10 | 107.0° | 109.4° |
| C9 | C11 | H11 | 107.0° | 109.5° |
| O3 | C10 | N2 | 123.2° | 120.0° |
| C12 | C11 | H10 | 107.1° | 109.4° |
| C12 | C11 | H11 | 107.0° | 109.5° |
| C11 | C12 | C13 | 109.3° | 109.5° |
| C11 | C12 | C14 | 109.8° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| C13 | C12 | C14 | 110.6° | 109.5° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.4° | 109.5° |
| C14 | C12 | H12 | 109.1° | 109.4° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.4° |
| H16 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| C15 | N2 | H19 | 119.1° | 120.0° |
| N2 | C15 | C16 | 104.1° | 109.4° |
| N2 | C15 | C17 | 110.8° | 109.5° |
| N2 | C15 | H20 | 111.0° | 109.4° |
| C15 | N2 | C10 | 121.7° | 120.0° |
| H19 | N2 | C10 | 119.2° | 120.0° |
| C16 | C15 | C17 | 110.9° | 109.5° |
| C16 | C15 | H20 | 110.0° | 109.5° |
| C15 | C16 | O4 | 120.1° | 120.0° |
| C15 | C16 | N3 | 117.3° | 120.0° |
| C17 | C15 | H20 | 109.9° | 109.5° |
| C15 | C17 | C18 | 113.4° | 109.5° |
| C15 | C17 | H21 | 108.5° | 109.5° |
| C15 | C17 | H22 | 108.5° | 109.5° |
| O4 | C16 | N3 | 122.5° | 120.0° |
| C18 | C17 | H21 | 108.5° | 109.5° |
| C18 | C17 | H22 | 108.5° | 109.5° |
| C17 | C18 | C19 | 113.2° | 109.5° |
| C17 | C18 | H23 | 108.5° | 109.5° |
| C17 | C18 | H24 | 108.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| C19 | C18 | H23 | 108.6° | 109.5° |
| C19 | C18 | H24 | 108.5° | 109.5° |
| C18 | C19 | O5 | 118.9° | 120.0° |
| C18 | C19 | O6 | 118.2° | 120.0° |
| H23 | C18 | H24 | 109.5° | 109.4° |
| O5 | C19 | O6 | 122.9° | 119.9° |
| C19 | O6 | H25 | 109.5° | 117.0° |
| C20 | N3 | H26 | 119.8° | 120.0° |
| N3 | C20 | C21 | 110.8° | 109.5° |
| N3 | C20 | C22 | 111.5° | 109.5° |
| N3 | C20 | H27 | 109.2° | 109.5° |
| C20 | N3 | C16 | 120.3° | 120.0° |
| H26 | N3 | C16 | 119.9° | 120.0° |
| C21 | C20 | C22 | 108.7° | 109.5° |
| C21 | C20 | H27 | 108.4° | 109.5° |
| C20 | C21 | O7 | 120.3° | 120.0° |
| C20 | C21 | N4 | 121.0° | 120.0° |
| C22 | C20 | H27 | 108.1° | 109.4° |
| C20 | C22 | O8 | 109.6° | 109.5° |
| C20 | C22 | C23 | 110.3° | 109.5° |
| C20 | C22 | H28 | 108.5° | 109.5° |
| O7 | C21 | N4 | 118.1° | 120.0° |
| O8 | C22 | C23 | 109.7° | 109.5° |
| O8 | C22 | H28 | 109.9° | 109.5° |
| C22 | O8 | H29 | 109.5° | 114.0° |
| C23 | C22 | H28 | 108.8° | 109.5° |
| C22 | C23 | H30 | 109.5° | 109.4° |
| C22 | C23 | H31 | 109.5° | 109.4° |
| C22 | C23 | H32 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.4° |
| H30 | C23 | H32 | 109.5° | 109.5° |
| H31 | C23 | H32 | 109.4° | 109.5° |
| C25 | C24 | C28 | 120.5° | 118.9° |
| C25 | C24 | C29 | 118.4° | 121.5° |
| C24 | C25 | C37 | 106.6° | 110.5° |
| C24 | C25 | H33 | 110.2° | 109.2° |
| C24 | C25 | H34 | 110.2° | 109.3° |
| C28 | C24 | C29 | 121.0° | 119.6° |
| C24 | C28 | C27 | 120.2° | 120.3° |
| C24 | C28 | H38 | 119.9° | 119.9° |
| C24 | C29 | N6 | 119.1° | 120.8° |
| C24 | C29 | C38 | 117.6° | 120.0° |
| C37 | C25 | H33 | 110.2° | 109.3° |
| C37 | C25 | H34 | 110.2° | 109.3° |
| C25 | C37 | C36 | 108.8° | 108.6° |
| C25 | C37 | H47 | 109.6° | 109.6° |
| C25 | C37 | H48 | 109.6° | 109.6° |
| H33 | C25 | H34 | 109.5° | 109.2° |
| N5 | N4 | H35 | 111.5° | 119.9° |
| N4 | N5 | C32 | 124.3° | 120.0° |
| N4 | N5 | C34 | 117.0° | 120.0° |
| N5 | N4 | C21 | 137.1° | 120.0° |
| H35 | N4 | C21 | 111.5° | 120.0° |
| C27 | C26 | C38 | 120.3° | 119.9° |
| C27 | C26 | H36 | 119.9° | 120.0° |
| C26 | C27 | C28 | 119.8° | 120.1° |
| C26 | C27 | H37 | 120.1° | 119.9° |
| C38 | C26 | H36 | 119.9° | 120.0° |
| C26 | C38 | C29 | 121.1° | 120.0° |
| C26 | C38 | H50 | 119.4° | 120.0° |
| C28 | C27 | H37 | 120.1° | 119.9° |
| C27 | C28 | H38 | 119.9° | 119.8° |
| N6 | C29 | C38 | 123.3° | 119.2° |
| C29 | N6 | C33 | 123.3° | 120.5° |
| C29 | N6 | C36 | 118.1° | 118.9° |
| C29 | C38 | H50 | 119.5° | 120.0° |
| C31 | C30 | C33 | 113.2° | 109.5° |
| C31 | C30 | H39 | 108.5° | 109.5° |
| C31 | C30 | H40 | 108.5° | 109.5° |
| C30 | C31 | C32 | 113.9° | 109.5° |
| C30 | C31 | H41 | 108.3° | 109.5° |
| C30 | C31 | H42 | 108.3° | 109.5° |
| C33 | C30 | H39 | 108.5° | 109.5° |
| C33 | C30 | H40 | 108.5° | 109.4° |
| C30 | C33 | N6 | 123.2° | 120.0° |
| C30 | C33 | O9 | 114.1° | 120.0° |
| H39 | C30 | H40 | 109.5° | 109.5° |
| C32 | C31 | H41 | 108.3° | 109.4° |
| C32 | C31 | H42 | 108.4° | 109.4° |
| C31 | C32 | N5 | 121.1° | 120.0° |
| C31 | C32 | O10 | 117.6° | 119.9° |
| H41 | C31 | H42 | 109.5° | 109.4° |
| N5 | C32 | O10 | 121.3° | 120.0° |
| C32 | N5 | C34 | 118.7° | 120.0° |
| N6 | C33 | O9 | 122.7° | 120.0° |
| C33 | N6 | C36 | 118.6° | 120.6° |
| C35 | C34 | N5 | 113.3° | 109.5° |
| C35 | C34 | H43 | 108.5° | 109.5° |
| C35 | C34 | H44 | 108.5° | 109.5° |
| C34 | C35 | O11 | 115.4° | 120.0° |
| C34 | C35 | O12 | 122.8° | 120.0° |
| N5 | C34 | H43 | 108.5° | 109.4° |
| N5 | C34 | H44 | 108.5° | 109.5° |
| H43 | C34 | H44 | 109.4° | 109.5° |
| O11 | C35 | O12 | 121.7° | 120.0° |
| C35 | O12 | H49 | 109.5° | 117.0° |
| N6 | C36 | C37 | 115.5° | 107.7° |
| N6 | C36 | H45 | 107.9° | 109.8° |
| N6 | C36 | H46 | 107.9° | 109.8° |
| C37 | C36 | H45 | 107.9° | 109.8° |
| C37 | C36 | H46 | 107.9° | 110.0° |
| C36 | C37 | H47 | 109.7° | 109.4° |
| C36 | C37 | H48 | 109.6° | 109.9° |
| H45 | C36 | H46 | 109.5° | 109.8° |
| H47 | C37 | H48 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 139.3° | 179.7° |
| O1 | C1 | O2 | C2 | 25.3° | 0.0° |
| O1 | C1 | N1 | C9 | 23.9° | 5.0° |
| O1 | C1 | N1 | H8 | 156.1° | 175.0° |
| C1 | O2 | C2 | C3 | 5.7° | 180.0° |
| C1 | O2 | C2 | H1 | 117.7° | 60.0° |
| C1 | O2 | C2 | H2 | 129.3° | 59.9° |
| O2 | C1 | N1 | C9 | 161.9° | 174.7° |
| O2 | C1 | N1 | H8 | 18.1° | 5.3° |
| O2 | C2 | C3 | H1 | 123.5° | 120.0° |
| O2 | C2 | C3 | H2 | 123.5° | 120.0° |
| O2 | C2 | H1 | H2 | 107.1° | 119.9° |
| O2 | C2 | C3 | C4 | 76.7° | 90.0° |
| O2 | C2 | C3 | C8 | 102.9° | 90.3° |
| C2 | O2 | C1 | N1 | 113.9° | 179.7° |
| C3 | C2 | H1 | H2 | 107.0° | 120.1° |
| C2 | C3 | C4 | C8 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 0.3° | 0.0° |
| C2 | C3 | C8 | C7 | 179.7° | 179.8° |
| C2 | C3 | C8 | H7 | 0.3° | 0.0° |
| H1 | C2 | C3 | C4 | 46.8° | 30.0° |
| H1 | C2 | C3 | C8 | 133.6° | 149.8° |
| H2 | C2 | C3 | C4 | 159.8° | 150.0° |
| H2 | C2 | C3 | C8 | 20.6° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | H7 | 179.9° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C8 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C8 | C7 | C6 | 0.1° | 0.5° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.9° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| H3 | C4 | C5 | C6 | 180.0° | 180.0° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| H4 | C5 | C6 | C7 | 179.9° | 180.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.9° | 179.7° |
| H5 | C6 | C7 | C8 | 179.9° | 179.8° |
| H5 | C6 | C7 | H6 | 0.1° | 0.1° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 122.9° | 120.0° |
| N1 | C9 | C10 | H9 | 120.5° | 120.0° |
| N1 | C9 | C11 | H9 | 118.9° | 120.0° |
| N1 | C9 | C10 | O3 | 38.4° | 13.6° |
| N1 | C9 | C11 | C12 | 69.7° | 174.5° |
| N1 | C9 | C11 | H10 | 51.7° | 54.5° |
| N1 | C9 | C11 | H11 | 169.0° | 65.5° |
| N1 | C9 | C10 | N2 | 141.3° | 166.4° |
| H8 | N1 | C9 | C10 | 139.9° | 28.7° |
| H8 | N1 | C9 | C11 | 18.2° | 91.3° |
| H8 | N1 | C9 | H9 | 100.1° | 148.7° |
| C10 | C9 | C11 | H9 | 116.7° | 120.0° |
| C9 | C10 | O3 | N2 | 179.7° | 180.0° |
| C10 | C9 | C11 | C12 | 165.9° | 65.6° |
| C10 | C9 | C11 | H10 | 72.7° | 174.5° |
| C10 | C9 | C11 | H11 | 44.6° | 54.5° |
| C9 | C10 | N2 | C15 | 177.7° | 174.7° |
| C9 | C10 | N2 | H19 | 2.3° | 5.2° |
| C10 | C9 | N1 | C1 | 40.2° | 151.3° |
| C11 | C9 | C10 | O3 | 84.4° | 106.4° |
| C9 | C11 | C12 | H10 | 121.4° | 119.9° |
| C9 | C11 | C12 | H11 | 121.3° | 120.1° |
| C9 | C11 | H10 | H11 | 115.7° | 120.0° |
| C9 | C11 | C12 | C13 | 177.3° | 66.6° |
| C9 | C11 | C12 | C14 | 61.3° | 173.3° |
| C9 | C11 | C12 | H12 | 58.1° | 53.4° |
| C11 | C9 | N1 | C1 | 161.8° | 88.7° |
| C11 | C9 | C10 | N2 | 95.8° | 73.6° |
| H9 | C9 | C10 | O3 | 158.9° | 133.6° |
| H9 | C9 | C11 | C12 | 49.2° | 54.4° |
| H9 | C9 | C11 | H10 | 170.6° | 65.5° |
| H9 | C9 | C11 | H11 | 72.1° | 174.5° |
| H9 | C9 | N1 | C1 | 79.9° | 31.3° |
| H9 | C9 | C10 | N2 | 20.8° | 46.4° |
| O3 | C10 | N2 | C15 | 2.6° | 5.3° |
| O3 | C10 | N2 | H19 | 177.4° | 174.8° |
| C12 | C11 | H10 | H11 | 115.7° | 120.0° |
| C11 | C12 | C13 | C14 | 120.9° | 120.0° |
| C11 | C12 | C13 | H12 | 119.1° | 120.0° |
| C11 | C12 | C14 | H12 | 119.4° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 64.3° |
| C11 | C12 | C13 | H14 | 60.0° | 175.7° |
| C11 | C12 | C13 | H15 | 60.0° | 55.7° |
| C11 | C12 | C14 | H16 | 180.0° | 60.0° |
| C11 | C12 | C14 | H17 | 60.0° | 179.9° |
| C11 | C12 | C14 | H18 | 60.0° | 60.0° |
| H10 | C11 | C12 | C13 | 55.9° | 53.3° |
| H10 | C11 | C12 | C14 | 177.3° | 66.7° |
| H10 | C11 | C12 | H12 | 63.2° | 173.3° |
| H11 | C11 | C12 | C13 | 61.4° | 173.3° |
| H11 | C11 | C12 | C14 | 60.0° | 53.3° |
| H11 | C11 | C12 | H12 | 179.4° | 66.7° |
| C13 | C12 | C14 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H15 | 120.0° | 120.0° |
| C12 | C13 | H14 | H15 | 120.0° | 120.1° |
| C13 | C12 | C14 | H16 | 59.3° | 179.9° |
| C13 | C12 | C14 | H17 | 60.7° | 60.0° |
| C13 | C12 | C14 | H18 | 179.3° | 60.0° |
| C14 | C12 | C13 | H13 | 59.1° | 55.7° |
| C14 | C12 | C13 | H14 | 179.1° | 64.2° |
| C14 | C12 | C13 | H15 | 60.9° | 175.7° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 60.9° | 175.7° |
| H12 | C12 | C13 | H14 | 59.1° | 55.7° |
| H12 | C12 | C13 | H15 | 179.1° | 64.3° |
| H12 | C12 | C14 | H16 | 60.6° | 60.0° |
| H12 | C12 | C14 | H17 | 179.4° | 60.0° |
| H12 | C12 | C14 | H18 | 59.4° | 180.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.0° |
| H16 | C14 | H17 | H18 | 119.9° | 120.0° |
| C15 | N2 | H19 | C10 | 180.0° | 179.9° |
| N2 | C15 | C16 | C17 | 119.2° | 120.0° |
| N2 | C15 | C16 | H20 | 119.0° | 119.9° |
| N2 | C15 | C17 | H20 | 123.1° | 120.0° |
| N2 | C15 | C16 | O4 | 14.0° | 0.0° |
| N2 | C15 | C17 | C18 | 52.9° | 65.0° |
| N2 | C15 | C17 | H21 | 67.7° | 55.0° |
| N2 | C15 | C17 | H22 | 173.5° | 175.0° |
| N2 | C15 | C16 | N3 | 164.9° | 180.0° |
| H19 | N2 | C15 | C16 | 58.5° | 25.1° |
| H19 | N2 | C15 | C17 | 60.7° | 95.0° |
| H19 | N2 | C15 | H20 | 176.8° | 145.0° |
| C16 | C15 | C17 | H20 | 121.8° | 120.0° |
| C15 | C16 | O4 | N3 | 178.8° | 180.0° |
| C16 | C15 | C17 | C18 | 168.0° | 175.0° |
| C16 | C15 | C17 | H21 | 47.4° | 64.9° |
| C16 | C15 | C17 | H22 | 71.5° | 55.0° |
| C15 | C16 | N3 | C20 | 179.7° | 180.0° |
| C15 | C16 | N3 | H26 | 0.3° | 0.1° |
| C16 | C15 | N2 | C10 | 121.5° | 155.0° |
| C17 | C15 | C16 | O4 | 105.2° | 120.0° |
| C15 | C17 | C18 | H21 | 120.6° | 120.1° |
| C15 | C17 | C18 | H22 | 120.6° | 120.0° |
| C15 | C17 | H21 | H22 | 118.2° | 120.0° |
| C15 | C17 | C18 | C19 | 165.0° | 180.0° |
| C15 | C17 | C18 | H23 | 44.5° | 59.9° |
| C15 | C17 | C18 | H24 | 74.4° | 60.0° |
| C17 | C15 | N2 | C10 | 119.3° | 84.9° |
| C17 | C15 | C16 | N3 | 75.9° | 60.0° |
| H20 | C15 | C16 | O4 | 133.0° | 120.0° |
| H20 | C15 | C17 | C18 | 70.2° | 55.0° |
| H20 | C15 | C17 | H21 | 169.2° | 175.0° |
| H20 | C15 | C17 | H22 | 50.4° | 65.1° |
| H20 | C15 | N2 | C10 | 3.2° | 35.1° |
| H20 | C15 | C16 | N3 | 45.9° | 60.0° |
| O4 | C16 | N3 | C20 | 0.9° | 0.1° |
| O4 | C16 | N3 | H26 | 179.1° | 180.0° |
| C18 | C17 | H21 | H22 | 118.2° | 120.0° |
| C17 | C18 | C19 | H23 | 120.6° | 120.0° |
| C17 | C18 | C19 | H24 | 120.5° | 120.0° |
| C17 | C18 | H23 | H24 | 118.3° | 120.0° |
| C17 | C18 | C19 | O5 | 19.6° | 0.0° |
| C17 | C18 | C19 | O6 | 161.0° | 180.0° |
| H21 | C17 | C18 | C19 | 74.4° | 60.0° |
| H21 | C17 | C18 | H23 | 165.1° | 180.0° |
| H21 | C17 | C18 | H24 | 46.2° | 60.1° |
| H22 | C17 | C18 | C19 | 44.5° | 60.0° |
| H22 | C17 | C18 | H23 | 76.1° | 60.1° |
| H22 | C17 | C18 | H24 | 165.0° | 180.0° |
| C19 | C18 | H23 | H24 | 118.3° | 120.0° |
| C18 | C19 | O5 | O6 | 179.4° | 180.0° |
| C18 | C19 | O6 | H25 | 179.5° | 180.0° |
| H23 | C18 | C19 | O5 | 140.1° | 120.0° |
| H23 | C18 | C19 | O6 | 40.4° | 59.9° |
| H24 | C18 | C19 | O5 | 100.9° | 120.0° |
| H24 | C18 | C19 | O6 | 78.5° | 60.0° |
| O5 | C19 | O6 | H25 | 0.0° | 0.1° |
| C20 | N3 | H26 | C16 | 180.0° | 179.9° |
| N3 | C20 | C21 | C22 | 122.9° | 120.0° |
| N3 | C20 | C21 | H27 | 119.8° | 120.0° |
| N3 | C20 | C22 | H27 | 120.0° | 120.0° |
| N3 | C20 | C21 | O7 | 22.1° | 0.0° |
| N3 | C20 | C22 | O8 | 56.7° | 65.0° |
| N3 | C20 | C22 | C23 | 64.3° | 55.0° |
| N3 | C20 | C22 | H28 | 176.7° | 175.0° |
| N3 | C20 | C21 | N4 | 149.4° | 179.9° |
| H26 | N3 | C20 | C21 | 67.5° | 24.9° |
| H26 | N3 | C20 | C22 | 53.8° | 95.1° |
| H26 | N3 | C20 | H27 | 173.2° | 145.0° |
| C21 | C20 | C22 | H27 | 117.5° | 120.0° |
| C20 | C21 | O7 | N4 | 171.7° | 179.9° |
| C21 | C20 | C22 | O8 | 65.8° | 55.0° |
| C21 | C20 | C22 | C23 | 173.2° | 175.0° |
| C21 | C20 | C22 | H28 | 54.2° | 65.0° |
| C20 | C21 | N4 | N5 | 154.8° | 180.0° |
| C20 | C21 | N4 | H35 | 25.2° | 0.1° |
| C21 | C20 | N3 | C16 | 112.5° | 155.0° |
| C22 | C20 | C21 | O7 | 100.8° | 120.0° |
| C20 | C22 | O8 | C23 | 121.3° | 120.0° |
| C20 | C22 | O8 | H28 | 119.1° | 120.0° |
| C20 | C22 | C23 | H28 | 118.9° | 120.0° |
| C20 | C22 | O8 | H29 | 180.0° | 60.1° |
| C20 | C22 | C23 | H30 | 180.0° | 60.0° |
| C20 | C22 | C23 | H31 | 60.0° | 179.9° |
| C20 | C22 | C23 | H32 | 60.0° | 60.0° |
| C22 | C20 | C21 | N4 | 87.7° | 59.9° |
| C22 | C20 | N3 | C16 | 126.2° | 85.0° |
| H27 | C20 | C21 | O7 | 141.9° | 120.1° |
| H27 | C20 | C22 | O8 | 176.7° | 175.0° |
| H27 | C20 | C22 | C23 | 55.7° | 65.0° |
| H27 | C20 | C22 | H28 | 63.3° | 55.0° |
| H27 | C20 | C21 | N4 | 29.6° | 60.0° |
| H27 | C20 | N3 | C16 | 6.8° | 34.9° |
| O7 | C21 | N4 | N5 | 33.5° | 0.1° |
| O7 | C21 | N4 | H35 | 146.5° | 180.0° |
| O8 | C22 | C23 | H28 | 120.2° | 120.0° |
| O8 | C22 | C23 | H30 | 59.1° | 60.0° |
| O8 | C22 | C23 | H31 | 179.2° | 59.9° |
| O8 | C22 | C23 | H32 | 60.9° | 180.0° |
| C23 | C22 | O8 | H29 | 58.7° | 59.9° |
| C22 | C23 | H30 | H31 | 120.0° | 119.9° |
| C22 | C23 | H30 | H32 | 120.0° | 120.0° |
| C22 | C23 | H31 | H32 | 120.0° | 120.1° |
| H28 | C22 | O8 | H29 | 60.9° | 180.0° |
| H28 | C22 | C23 | H30 | 61.1° | 180.0° |
| H28 | C22 | C23 | H31 | 58.9° | 60.1° |
| H28 | C22 | C23 | H32 | 178.9° | 60.0° |
| H30 | C23 | H31 | H32 | 120.0° | 120.0° |
| C25 | C24 | C28 | C29 | 179.9° | 179.8° |
| C24 | C25 | C37 | H33 | 119.5° | 120.2° |
| C24 | C25 | C37 | H34 | 119.6° | 120.3° |
| C24 | C25 | H33 | H34 | 121.3° | 119.5° |
| C25 | C24 | C28 | C27 | 179.8° | 179.9° |
| C25 | C24 | C28 | H38 | 0.2° | 0.1° |
| C25 | C24 | C29 | N6 | 0.1° | 0.2° |
| C25 | C24 | C29 | C38 | 179.7° | 179.8° |
| C24 | C25 | C37 | C36 | 63.9° | 51.6° |
| C24 | C25 | C37 | H47 | 176.2° | 171.1° |
| C24 | C25 | C37 | H48 | 56.0° | 68.5° |
| C28 | C24 | C25 | C37 | 136.0° | 159.5° |
| C28 | C24 | C25 | H33 | 104.5° | 80.3° |
| C28 | C24 | C25 | H34 | 16.4° | 39.2° |
| C24 | C28 | C27 | C26 | 0.0° | 0.1° |
| C24 | C28 | C27 | H38 | 180.0° | 180.0° |
| C24 | C28 | C27 | H37 | 180.0° | 179.7° |
| C28 | C24 | C29 | N6 | 179.8° | 180.0° |
| C28 | C24 | C29 | C38 | 0.2° | 0.0° |
| C29 | C24 | C25 | C37 | 43.9° | 20.7° |
| C29 | C24 | C25 | H33 | 75.6° | 99.5° |
| C29 | C24 | C25 | H34 | 163.5° | 141.1° |
| C24 | C29 | C38 | C26 | 0.2° | 0.2° |
| C29 | C24 | C28 | C27 | 0.1° | 0.1° |
| C29 | C24 | C28 | H38 | 179.9° | 179.9° |
| C24 | C29 | N6 | C38 | 179.6° | 180.0° |
| C24 | C29 | N6 | C33 | 155.3° | 166.7° |
| C24 | C29 | N6 | C36 | 24.1° | 13.4° |
| C24 | C29 | C38 | H50 | 179.8° | 179.8° |
| C37 | C25 | H33 | H34 | 121.3° | 119.5° |
| C25 | C37 | C36 | N6 | 43.2° | 63.5° |
| C25 | C37 | C36 | H47 | 119.9° | 119.6° |
| C25 | C37 | C36 | H48 | 119.9° | 119.9° |
| C25 | C37 | C36 | H45 | 164.1° | 177.0° |
| C25 | C37 | C36 | H46 | 77.6° | 56.1° |
| C25 | C37 | H47 | H48 | 120.3° | 120.3° |
| H33 | C25 | C37 | C36 | 55.7° | 68.6° |
| H33 | C25 | C37 | H47 | 64.3° | 50.9° |
| H33 | C25 | C37 | H48 | 175.6° | 171.3° |
| H34 | C25 | C37 | C36 | 176.5° | 171.9° |
| H34 | C25 | C37 | H47 | 56.6° | 68.6° |
| H34 | C25 | C37 | H48 | 63.5° | 51.8° |
| N5 | N4 | H35 | C21 | 180.0° | 179.9° |
| N4 | N5 | C32 | C31 | 0.6° | 0.0° |
| N4 | N5 | C32 | C34 | 179.2° | 179.9° |
| N4 | N5 | C32 | O10 | 180.0° | 180.0° |
| N4 | N5 | C34 | C35 | 40.1° | 94.9° |
| N4 | N5 | C34 | H43 | 160.7° | 25.1° |
| N4 | N5 | C34 | H44 | 80.4° | 145.0° |
| H35 | N4 | N5 | C32 | 126.1° | 75.0° |
| H35 | N4 | N5 | C34 | 53.2° | 105.1° |
| C27 | C26 | C38 | H36 | 180.0° | 179.6° |
| C26 | C27 | C28 | H37 | 180.0° | 179.6° |
| C26 | C27 | C28 | H38 | 180.0° | 179.9° |
| C27 | C26 | C38 | C29 | 0.2° | 0.4° |
| C27 | C26 | C38 | H50 | 179.8° | 180.0° |
| C38 | C26 | C27 | C28 | 0.0° | 0.3° |
| C38 | C26 | C27 | H37 | 179.9° | 179.9° |
| C26 | C38 | C29 | N6 | 179.8° | 179.8° |
| C26 | C38 | C29 | H50 | 180.0° | 179.7° |
| H36 | C26 | C27 | C28 | 180.0° | 180.0° |
| H36 | C26 | C27 | H37 | 0.1° | 0.5° |
| H36 | C26 | C38 | C29 | 179.9° | 180.0° |
| H36 | C26 | C38 | H50 | 0.1° | 0.3° |
| H37 | C27 | C28 | H38 | 0.0° | 0.3° |
| C29 | N6 | C33 | C30 | 179.8° | 175.9° |
| C29 | N6 | C33 | C36 | 179.4° | 180.0° |
| C29 | N6 | C33 | O9 | 0.0° | 4.1° |
| C29 | N6 | C36 | C37 | 1.0° | 44.8° |
| C29 | N6 | C36 | H45 | 119.9° | 164.2° |
| C29 | N6 | C36 | H46 | 121.9° | 74.9° |
| N6 | C29 | C38 | H50 | 0.2° | 0.1° |
| C38 | C29 | N6 | C33 | 25.2° | 13.3° |
| C38 | C29 | N6 | C36 | 155.4° | 166.7° |
| C31 | C30 | C33 | H39 | 120.6° | 120.0° |
| C31 | C30 | C33 | H40 | 120.5° | 120.0° |
| C31 | C30 | H39 | H40 | 118.3° | 120.0° |
| C30 | C31 | C32 | H41 | 120.6° | 120.0° |
| C30 | C31 | C32 | H42 | 120.6° | 120.1° |
| C30 | C31 | H41 | H42 | 118.0° | 120.0° |
| C30 | C31 | C32 | N5 | 158.1° | 180.0° |
| C30 | C31 | C32 | O10 | 22.5° | 0.0° |
| C31 | C30 | C33 | N6 | 172.7° | 175.0° |
| C31 | C30 | C33 | O9 | 7.4° | 5.1° |
| C33 | C30 | H39 | H40 | 118.3° | 120.0° |
| C33 | C30 | C31 | C32 | 129.2° | 180.0° |
| C33 | C30 | C31 | H41 | 8.6° | 60.0° |
| C33 | C30 | C31 | H42 | 110.1° | 60.0° |
| C30 | C33 | N6 | O9 | 179.9° | 180.0° |
| C30 | C33 | N6 | C36 | 0.4° | 4.1° |
| H39 | C30 | C31 | C32 | 8.7° | 60.0° |
| H39 | C30 | C31 | H41 | 112.0° | 60.0° |
| H39 | C30 | C31 | H42 | 129.3° | 180.0° |
| H39 | C30 | C33 | N6 | 52.1° | 65.0° |
| H39 | C30 | C33 | O9 | 128.0° | 115.0° |
| H40 | C30 | C31 | C32 | 110.2° | 60.0° |
| H40 | C30 | C31 | H41 | 129.1° | 180.0° |
| H40 | C30 | C31 | H42 | 10.4° | 60.0° |
| H40 | C30 | C33 | N6 | 66.8° | 55.0° |
| H40 | C30 | C33 | O9 | 113.1° | 125.0° |
| C32 | C31 | H41 | H42 | 118.0° | 119.9° |
| C31 | C32 | N5 | O10 | 179.4° | 180.0° |
| C31 | C32 | N5 | C34 | 178.7° | 180.0° |
| H41 | C31 | C32 | N5 | 37.5° | 59.9° |
| H41 | C31 | C32 | O10 | 143.1° | 120.1° |
| H42 | C31 | C32 | N5 | 81.3° | 60.0° |
| H42 | C31 | C32 | O10 | 98.2° | 120.0° |
| C32 | N5 | C34 | C35 | 140.6° | 85.0° |
| C32 | N5 | C34 | H43 | 20.0° | 155.0° |
| C32 | N5 | C34 | H44 | 98.9° | 35.0° |
| C32 | N5 | N4 | C21 | 53.9° | 104.9° |
| O10 | C32 | N5 | C34 | 0.7° | 0.0° |
| C33 | N6 | C36 | C37 | 178.5° | 135.2° |
| C33 | N6 | C36 | H45 | 60.7° | 15.8° |
| C33 | N6 | C36 | H46 | 57.6° | 105.0° |
| O9 | C33 | N6 | C36 | 179.4° | 175.9° |
| C35 | C34 | N5 | H43 | 120.6° | 120.0° |
| C35 | C34 | N5 | H44 | 120.6° | 120.0° |
| C35 | C34 | H43 | H44 | 118.2° | 120.0° |
| C34 | C35 | O11 | O12 | 179.2° | 180.0° |
| C34 | C35 | O12 | H49 | 179.2° | 180.0° |
| N5 | C34 | H43 | H44 | 118.2° | 120.0° |
| N5 | C34 | C35 | O11 | 138.3° | 0.0° |
| N5 | C34 | C35 | O12 | 42.4° | 180.0° |
| C34 | N5 | N4 | C21 | 126.8° | 75.0° |
| H43 | C34 | C35 | O11 | 101.1° | 120.0° |
| H43 | C34 | C35 | O12 | 78.2° | 60.0° |
| H44 | C34 | C35 | O11 | 17.8° | 120.0° |
| H44 | C34 | C35 | O12 | 163.0° | 60.0° |
| O11 | C35 | O12 | H49 | 0.0° | 0.0° |
| N6 | C36 | C37 | H45 | 120.9° | 119.4° |
| N6 | C36 | C37 | H46 | 120.9° | 119.6° |
| N6 | C36 | H45 | H46 | 117.3° | 120.8° |
| N6 | C36 | C37 | H47 | 163.1° | 176.9° |
| N6 | C36 | C37 | H48 | 76.7° | 56.3° |
| C37 | C36 | H45 | H46 | 117.2° | 121.0° |
| C36 | C37 | H47 | H48 | 120.3° | 120.7° |
| H45 | C36 | C37 | H47 | 76.0° | 57.4° |
| H45 | C36 | C37 | H48 | 44.2° | 63.1° |
| H46 | C36 | C37 | H47 | 42.3° | 63.5° |
| H46 | C36 | C37 | H48 | 162.4° | 176.0° |
