PRD_002118
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.35Å | |
| C4 | C5 | doub | 1.33Å | 1.39Å | |
| C5 | C6 | sing | 1.47Å | 1.52Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.37Å | |
| C7 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.59Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| N2 | C17 | sing | 1.46Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.58Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.41Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | sing | 1.38Å | 1.44Å | Aromatic |
| C29 | H35 | sing | 1.08Å | 1.08Å | |
| C30 | H36 | sing | 1.08Å | 1.08Å | |
| C32 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C31 | sing | 1.34Å | 1.38Å | Aromatic |
| C31 | H37 | sing | 1.08Å | 1.08Å | |
| N3 | C32 | doub | 1.30Å | 1.33Å | Aromatic |
| C32 | H38 | sing | 1.08Å | 1.08Å | |
| N4 | C33 | sing | 1.47Å | 1.45Å | |
| N4 | H39 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.54Å | |
| C33 | C35 | sing | 1.53Å | 1.49Å | |
| C33 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | O4 | doub | 1.21Å | 1.25Å | |
| C35 | O5 | sing | 1.43Å | 1.44Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| O5 | H43 | sing | 0.97Å | 0.95Å | |
| N5 | C36 | sing | 1.47Å | 1.50Å | |
| N5 | H44 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | C39 | sing | 1.51Å | 1.51Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C37 | O6 | sing | 1.43Å | 1.41Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| O6 | P1 | sing | 1.61Å | 1.66Å | |
| P1 | O7 | doub | 1.48Å | 1.51Å | |
| P1 | O8 | sing | 1.61Å | 1.50Å | |
| P1 | O9 | sing | 1.61Å | 1.53Å | |
| O8 | H50 | sing | 0.97Å | 0.95Å | |
| O9 | H51 | sing | 0.97Å | 0.95Å | |
| C39 | O10 | doub | 1.21Å | 1.23Å | |
| N6 | H52 | sing | 0.97Å | 1.00Å | |
| N6 | H53 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C13 | N4 | sing | 1.35Å | 1.46Å | |
| C34 | N5 | sing | 1.35Å | 1.29Å | |
| C39 | N6 | sing | 1.35Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.7° | 120.0° |
| O1 | C1 | N1 | 127.7° | 120.0° |
| C1 | C2 | C3 | 97.1° | 109.5° |
| C1 | C2 | H1 | 112.5° | 109.5° |
| C1 | C2 | H2 | 112.5° | 109.5° |
| C2 | C1 | N1 | 112.5° | 119.9° |
| C2 | C3 | C4 | 99.4° | 109.5° |
| C3 | C2 | H1 | 112.5° | 109.5° |
| C3 | C2 | H2 | 112.5° | 109.4° |
| C2 | C3 | H3 | 111.9° | 109.5° |
| C2 | C3 | H4 | 111.9° | 109.5° |
| C3 | C4 | C5 | 116.6° | 120.0° |
| C4 | C3 | H3 | 111.9° | 109.5° |
| C4 | C3 | H4 | 111.9° | 109.5° |
| C3 | C4 | H5 | 121.7° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.0° |
| C5 | C4 | H5 | 121.7° | 120.0° |
| C4 | C5 | H6 | 119.1° | 119.9° |
| C5 | C6 | O2 | 125.5° | 119.9° |
| C5 | C6 | C7 | 111.9° | 120.0° |
| C6 | C5 | H6 | 119.1° | 120.0° |
| O2 | C6 | C7 | 122.6° | 120.0° |
| C6 | C7 | C12 | 117.0° | 120.2° |
| C6 | C7 | C8 | 118.3° | 120.1° |
| C12 | C7 | C8 | 124.7° | 119.7° |
| C7 | C12 | C11 | 118.7° | 119.8° |
| C7 | C12 | H11 | 120.6° | 120.1° |
| C7 | C8 | C9 | 116.0° | 119.8° |
| C7 | C8 | H7 | 122.0° | 120.1° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C9 | C8 | H7 | 122.0° | 120.0° |
| C8 | C9 | H8 | 120.5° | 119.9° |
| C9 | C10 | C11 | 124.1° | 120.3° |
| C10 | C9 | H8 | 120.5° | 119.9° |
| C9 | C10 | H9 | 117.9° | 119.8° |
| C10 | C11 | C12 | 117.4° | 120.2° |
| C11 | C10 | H9 | 118.0° | 119.9° |
| C10 | C11 | H10 | 121.3° | 119.9° |
| C12 | C11 | H10 | 121.3° | 119.9° |
| C11 | C12 | H11 | 120.6° | 120.1° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| O3 | C13 | C14 | 122.5° | 120.0° |
| O3 | C13 | N4 | 123.3° | 120.0° |
| C13 | C14 | N1 | 104.4° | 109.5° |
| C13 | C14 | C15 | 121.4° | 109.5° |
| C13 | C14 | H13 | 104.7° | 109.4° |
| C14 | C13 | N4 | 104.4° | 120.0° |
| C14 | N1 | H12 | 121.3° | 120.0° |
| N1 | C14 | C15 | 115.0° | 109.5° |
| N1 | C14 | H13 | 105.6° | 109.5° |
| C14 | N1 | C1 | 117.4° | 120.0° |
| H12 | N1 | C1 | 121.3° | 120.0° |
| C15 | C14 | H13 | 104.4° | 109.5° |
| C14 | C15 | C16 | 111.1° | 109.5° |
| C14 | C15 | H14 | 109.1° | 109.5° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C16 | C15 | H14 | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C15 | C16 | C31 | 126.1° | 126.6° |
| C15 | C16 | N2 | 124.7° | 126.6° |
| H14 | C15 | H15 | 109.5° | 109.4° |
| C31 | C16 | N2 | 109.2° | 106.8° |
| C16 | C31 | N3 | 106.6° | 108.0° |
| C16 | C31 | H37 | 126.7° | 126.0° |
| C16 | N2 | C17 | 123.7° | 126.4° |
| C16 | N2 | C32 | 107.1° | 107.2° |
| N2 | C17 | C18 | 109.8° | 109.5° |
| N2 | C17 | H16 | 109.4° | 109.5° |
| N2 | C17 | H17 | 109.4° | 109.5° |
| C17 | N2 | C32 | 128.7° | 126.4° |
| C18 | C17 | H16 | 109.4° | 109.4° |
| C18 | C17 | H17 | 109.4° | 109.5° |
| C17 | C18 | C19 | 108.6° | 109.5° |
| C17 | C18 | H18 | 109.7° | 109.5° |
| C17 | C18 | H19 | 109.7° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| C19 | C18 | H18 | 109.7° | 109.5° |
| C19 | C18 | H19 | 109.7° | 109.5° |
| C18 | C19 | C20 | 113.9° | 109.5° |
| C18 | C19 | H20 | 108.3° | 109.4° |
| C18 | C19 | H21 | 108.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
| C20 | C19 | H20 | 108.4° | 109.4° |
| C20 | C19 | H21 | 108.3° | 109.5° |
| C19 | C20 | C21 | 109.1° | 109.5° |
| C19 | C20 | H22 | 109.6° | 109.4° |
| C19 | C20 | H23 | 109.6° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| C21 | C20 | H22 | 109.6° | 109.4° |
| C21 | C20 | H23 | 109.6° | 109.5° |
| C20 | C21 | C22 | 109.0° | 109.5° |
| C20 | C21 | H24 | 109.6° | 109.4° |
| C20 | C21 | H25 | 109.6° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| C22 | C21 | H24 | 109.6° | 109.5° |
| C22 | C21 | H25 | 109.6° | 109.5° |
| C21 | C22 | C23 | 109.9° | 109.4° |
| C21 | C22 | H26 | 109.4° | 109.4° |
| C21 | C22 | H27 | 109.3° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| C23 | C22 | H26 | 109.3° | 109.5° |
| C23 | C22 | H27 | 109.4° | 109.5° |
| C22 | C23 | C24 | 113.1° | 109.4° |
| C22 | C23 | H28 | 108.6° | 109.5° |
| C22 | C23 | H29 | 108.6° | 109.5° |
| H26 | C22 | H27 | 109.5° | 109.6° |
| C24 | C23 | H28 | 108.6° | 109.5° |
| C24 | C23 | H29 | 108.6° | 109.5° |
| C23 | C24 | C25 | 108.9° | 109.5° |
| C23 | C24 | H30 | 109.6° | 109.5° |
| C23 | C24 | H31 | 109.6° | 109.5° |
| H28 | C23 | H29 | 109.5° | 109.4° |
| C25 | C24 | H30 | 109.6° | 109.5° |
| C25 | C24 | H31 | 109.6° | 109.4° |
| C24 | C25 | C30 | 122.0° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| H30 | C24 | H31 | 109.5° | 109.4° |
| C30 | C25 | C26 | 117.7° | 120.0° |
| C25 | C30 | C29 | 119.7° | 120.0° |
| C25 | C30 | H36 | 120.2° | 120.0° |
| C25 | C26 | C27 | 121.2° | 120.0° |
| C25 | C26 | H32 | 119.4° | 120.0° |
| C27 | C26 | H32 | 119.4° | 120.0° |
| C26 | C27 | C28 | 121.2° | 120.0° |
| C26 | C27 | H33 | 119.4° | 120.0° |
| C28 | C27 | H33 | 119.4° | 120.0° |
| C27 | C28 | C29 | 119.7° | 120.0° |
| C27 | C28 | H34 | 120.1° | 120.0° |
| C29 | C28 | H34 | 120.2° | 119.9° |
| C28 | C29 | C30 | 120.1° | 120.0° |
| C28 | C29 | H35 | 119.9° | 120.0° |
| C30 | C29 | H35 | 120.0° | 120.0° |
| C29 | C30 | H36 | 120.1° | 120.0° |
| N2 | C32 | N3 | 109.4° | 108.7° |
| N2 | C32 | H38 | 125.3° | 125.6° |
| N3 | C31 | H37 | 126.7° | 126.0° |
| C31 | N3 | C32 | 107.6° | 109.2° |
| N3 | C32 | H38 | 125.3° | 125.6° |
| C33 | N4 | H39 | 120.5° | 120.0° |
| N4 | C33 | C34 | 105.5° | 109.5° |
| N4 | C33 | C35 | 109.6° | 109.4° |
| N4 | C33 | H40 | 110.4° | 109.4° |
| C33 | N4 | C13 | 119.0° | 120.0° |
| H39 | N4 | C13 | 120.5° | 120.0° |
| C34 | C33 | C35 | 112.4° | 109.5° |
| C34 | C33 | H40 | 109.1° | 109.5° |
| C33 | C34 | O4 | 122.6° | 119.9° |
| C33 | C34 | N5 | 115.5° | 120.0° |
| C35 | C33 | H40 | 109.7° | 109.4° |
| C33 | C35 | O5 | 115.0° | 109.4° |
| C33 | C35 | H41 | 108.1° | 109.4° |
| C33 | C35 | H42 | 108.1° | 109.5° |
| O4 | C34 | N5 | 121.9° | 120.0° |
| O5 | C35 | H41 | 108.1° | 109.5° |
| O5 | C35 | H42 | 108.1° | 109.5° |
| C35 | O5 | H43 | 109.5° | 114.0° |
| H41 | C35 | H42 | 109.5° | 109.5° |
| C36 | N5 | H44 | 120.0° | 120.0° |
| N5 | C36 | C37 | 110.6° | 109.4° |
| N5 | C36 | C39 | 109.4° | 109.5° |
| N5 | C36 | H45 | 108.4° | 109.5° |
| C36 | N5 | C34 | 120.1° | 120.0° |
| H44 | N5 | C34 | 119.9° | 120.0° |
| C37 | C36 | C39 | 111.9° | 109.5° |
| C37 | C36 | H45 | 108.1° | 109.5° |
| C36 | C37 | C38 | 110.7° | 109.5° |
| C36 | C37 | O6 | 104.4° | 109.5° |
| C36 | C37 | H46 | 110.9° | 109.4° |
| C39 | C36 | H45 | 108.3° | 109.5° |
| C36 | C39 | O10 | 123.4° | 120.0° |
| C36 | C39 | N6 | 121.4° | 120.0° |
| C38 | C37 | O6 | 107.4° | 109.5° |
| C38 | C37 | H46 | 110.6° | 109.5° |
| C37 | C38 | H47 | 109.5° | 109.4° |
| C37 | C38 | H48 | 109.5° | 109.5° |
| C37 | C38 | H49 | 109.5° | 109.5° |
| O6 | C37 | H46 | 112.7° | 109.5° |
| C37 | O6 | P1 | 115.9° | 123.0° |
| H47 | C38 | H48 | 109.4° | 109.4° |
| H47 | C38 | H49 | 109.5° | 109.5° |
| H48 | C38 | H49 | 109.5° | 109.5° |
| O6 | P1 | O7 | 107.7° | 109.5° |
| O6 | P1 | O8 | 100.1° | 109.5° |
| O6 | P1 | O9 | 109.0° | 109.5° |
| O7 | P1 | O8 | 115.9° | 109.5° |
| O7 | P1 | O9 | 108.6° | 109.4° |
| O8 | P1 | O9 | 114.7° | 109.4° |
| P1 | O8 | H50 | 109.5° | 114.1° |
| P1 | O9 | H51 | 109.5° | 114.1° |
| O10 | C39 | N6 | 114.4° | 120.0° |
| H52 | N6 | H53 | 120.0° | 120.0° |
| H52 | N6 | C39 | 120.0° | 120.0° |
| H53 | N6 | C39 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 176.6° | 179.7° |
| O1 | C1 | C2 | C3 | 100.9° | 0.1° |
| O1 | C1 | C2 | H1 | 17.0° | 120.0° |
| O1 | C1 | C2 | H2 | 141.2° | 120.0° |
| O1 | C1 | N1 | C14 | 4.6° | 0.0° |
| O1 | C1 | N1 | H12 | 175.4° | 180.0° |
| C1 | C2 | C3 | H1 | 117.9° | 120.0° |
| C1 | C2 | C3 | H2 | 117.9° | 120.0° |
| C1 | C2 | C3 | C4 | 115.5° | 180.0° |
| C1 | C2 | H1 | H2 | 125.8° | 120.0° |
| C1 | C2 | C3 | H3 | 126.1° | 60.0° |
| C1 | C2 | C3 | H4 | 2.8° | 60.0° |
| C2 | C1 | N1 | C14 | 179.1° | 179.7° |
| C2 | C1 | N1 | H12 | 0.9° | 0.3° |
| C2 | C3 | C4 | H3 | 118.3° | 120.0° |
| C2 | C3 | C4 | H4 | 118.3° | 120.0° |
| C2 | C3 | C4 | C5 | 93.2° | 129.3° |
| C3 | C2 | H1 | H2 | 125.8° | 120.0° |
| C2 | C3 | H3 | H4 | 124.7° | 120.0° |
| C2 | C3 | C4 | H5 | 86.8° | 50.7° |
| C3 | C2 | C1 | N1 | 75.7° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.7° | 15.9° |
| C4 | C3 | C2 | H1 | 2.4° | 60.0° |
| C4 | C3 | C2 | H2 | 126.6° | 60.0° |
| C4 | C3 | H3 | H4 | 124.7° | 120.0° |
| C3 | C4 | C5 | H6 | 176.3° | 164.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | O2 | 6.4° | 7.0° |
| C4 | C5 | C6 | C7 | 175.0° | 173.0° |
| C5 | C4 | C3 | H3 | 25.2° | 9.3° |
| C5 | C4 | C3 | H4 | 148.5° | 110.7° |
| C5 | C6 | O2 | C7 | 178.4° | 179.9° |
| C5 | C6 | C7 | C12 | 176.9° | 180.0° |
| C5 | C6 | C7 | C8 | 6.7° | 0.3° |
| C6 | C5 | C4 | H5 | 176.3° | 164.1° |
| O2 | C6 | C7 | C12 | 1.7° | 0.0° |
| O2 | C6 | C7 | C8 | 174.7° | 179.7° |
| O2 | C6 | C5 | H6 | 173.6° | 173.1° |
| C6 | C7 | C12 | C8 | 176.1° | 179.7° |
| C6 | C7 | C8 | C9 | 179.3° | 180.0° |
| C6 | C7 | C12 | C11 | 179.2° | 179.7° |
| C7 | C6 | C5 | H6 | 5.0° | 7.0° |
| C6 | C7 | C8 | H7 | 0.7° | 0.0° |
| C6 | C7 | C12 | H11 | 0.8° | 0.0° |
| C12 | C7 | C8 | C9 | 3.2° | 0.3° |
| C7 | C12 | C11 | C10 | 2.0° | 0.6° |
| C7 | C12 | C11 | H11 | 180.0° | 179.7° |
| C12 | C7 | C8 | H7 | 176.8° | 179.7° |
| C7 | C12 | C11 | H10 | 178.0° | 179.7° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 2.3° | 0.0° |
| C8 | C7 | C12 | C11 | 3.1° | 0.6° |
| C7 | C8 | C9 | H8 | 177.8° | 180.0° |
| C8 | C7 | C12 | H11 | 176.9° | 179.7° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.5° | 0.0° |
| C8 | C9 | C10 | H9 | 178.6° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.3° | 0.4° |
| C10 | C9 | C8 | H7 | 177.7° | 180.0° |
| C9 | C10 | C11 | H10 | 178.7° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H8 | 178.6° | 179.9° |
| C10 | C11 | C12 | H11 | 178.0° | 179.6° |
| C12 | C11 | C10 | H9 | 178.7° | 179.7° |
| H1 | C2 | C3 | H3 | 116.0° | 180.0° |
| H1 | C2 | C3 | H4 | 120.7° | 60.0° |
| H1 | C2 | C1 | N1 | 166.4° | 59.7° |
| H2 | C2 | C3 | H3 | 8.2° | 60.0° |
| H2 | C2 | C3 | H4 | 115.1° | 180.0° |
| H2 | C2 | C1 | N1 | 42.2° | 60.3° |
| H3 | C3 | C4 | H5 | 154.9° | 170.7° |
| H4 | C3 | C4 | H5 | 31.5° | 69.3° |
| H5 | C4 | C5 | H6 | 3.7° | 16.0° |
| H7 | C8 | C9 | H8 | 2.2° | 0.0° |
| H8 | C9 | C10 | H9 | 1.4° | 0.0° |
| H9 | C10 | C11 | H10 | 1.3° | 0.0° |
| H10 | C11 | C12 | H11 | 2.0° | 0.0° |
| O3 | C13 | C14 | N4 | 146.7° | 179.9° |
| O3 | C13 | C14 | N1 | 37.6° | 0.0° |
| O3 | C13 | C14 | C15 | 94.2° | 120.0° |
| O3 | C13 | C14 | H13 | 148.4° | 120.0° |
| O3 | C13 | N4 | C33 | 27.2° | 0.1° |
| O3 | C13 | N4 | H39 | 152.8° | 180.0° |
| C13 | C14 | N1 | C15 | 135.4° | 120.0° |
| C13 | C14 | N1 | H13 | 110.1° | 120.0° |
| C13 | C14 | N1 | H12 | 36.8° | 95.0° |
| C13 | C14 | C15 | H13 | 117.6° | 120.0° |
| C13 | C14 | C15 | C16 | 81.0° | 175.0° |
| C13 | C14 | C15 | H14 | 39.2° | 65.0° |
| C13 | C14 | C15 | H15 | 158.7° | 55.0° |
| C14 | C13 | N4 | C33 | 173.5° | 180.0° |
| C14 | C13 | N4 | H39 | 6.5° | 0.1° |
| C13 | C14 | N1 | C1 | 143.2° | 85.0° |
| C14 | N1 | H12 | C1 | 180.0° | 180.0° |
| N1 | C14 | C15 | H13 | 115.2° | 120.0° |
| N1 | C14 | C15 | C16 | 46.2° | 65.0° |
| N1 | C14 | C15 | H14 | 166.5° | 55.0° |
| N1 | C14 | C15 | H15 | 74.0° | 175.0° |
| N1 | C14 | C13 | N4 | 175.7° | 180.0° |
| H12 | N1 | C14 | C15 | 98.7° | 25.0° |
| H12 | N1 | C14 | H13 | 146.9° | 145.0° |
| C14 | C15 | C16 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | H15 | 120.2° | 120.1° |
| C14 | C15 | H14 | H15 | 119.2° | 120.0° |
| C14 | C15 | C16 | C31 | 73.7° | 84.6° |
| C14 | C15 | C16 | N2 | 106.2° | 95.0° |
| C15 | C14 | N1 | C1 | 81.3° | 155.0° |
| C15 | C14 | C13 | N4 | 52.5° | 60.0° |
| H13 | C14 | C15 | C16 | 161.4° | 55.0° |
| H13 | C14 | C15 | H14 | 78.4° | 175.0° |
| H13 | C14 | C15 | H15 | 41.1° | 65.0° |
| H13 | C14 | N1 | C1 | 33.1° | 35.0° |
| H13 | C14 | C13 | N4 | 65.0° | 60.0° |
| C16 | C15 | H14 | H15 | 119.3° | 120.0° |
| C15 | C16 | C31 | N2 | 179.9° | 179.7° |
| C15 | C16 | N2 | C17 | 5.9° | 0.1° |
| C15 | C16 | N2 | C32 | 179.4° | 180.0° |
| C15 | C16 | C31 | N3 | 179.4° | 180.0° |
| C15 | C16 | C31 | H37 | 0.6° | 0.0° |
| H14 | C15 | C16 | C31 | 46.6° | 35.3° |
| H14 | C15 | C16 | N2 | 133.6° | 145.0° |
| H15 | C15 | C16 | C31 | 166.1° | 155.3° |
| H15 | C15 | C16 | N2 | 14.1° | 25.1° |
| C31 | C16 | N2 | C17 | 174.2° | 179.8° |
| C31 | C16 | N2 | C32 | 0.8° | 0.3° |
| C16 | C31 | N3 | H37 | 180.0° | 180.0° |
| C16 | C31 | N3 | C32 | 1.5° | 0.1° |
| C16 | N2 | C17 | C32 | 172.0° | 179.9° |
| C16 | N2 | C17 | C18 | 180.0° | 85.0° |
| C16 | N2 | C17 | H16 | 59.9° | 34.9° |
| C16 | N2 | C17 | H17 | 60.0° | 155.0° |
| N2 | C16 | C31 | N3 | 0.4° | 0.3° |
| N2 | C16 | C31 | H37 | 179.6° | 179.7° |
| C16 | N2 | C32 | N3 | 1.7° | 0.2° |
| C16 | N2 | C32 | H38 | 178.3° | 180.0° |
| N2 | C17 | C18 | H16 | 120.0° | 120.0° |
| N2 | C17 | C18 | H17 | 120.1° | 120.0° |
| N2 | C17 | H16 | H17 | 119.8° | 120.1° |
| N2 | C17 | C18 | C19 | 177.7° | 180.0° |
| N2 | C17 | C18 | H18 | 57.9° | 60.0° |
| N2 | C17 | C18 | H19 | 62.4° | 60.0° |
| C17 | N2 | C32 | N3 | 174.7° | 179.9° |
| C17 | N2 | C32 | H38 | 5.3° | 0.1° |
| C18 | C17 | H16 | H17 | 119.9° | 120.0° |
| C17 | C18 | C19 | H18 | 119.9° | 120.0° |
| C17 | C18 | C19 | H19 | 119.9° | 120.0° |
| C17 | C18 | H18 | H19 | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 68.3° | 180.0° |
| C17 | C18 | C19 | H20 | 52.4° | 60.0° |
| C17 | C18 | C19 | H21 | 171.0° | 60.0° |
| C18 | C17 | N2 | C32 | 8.0° | 95.0° |
| H16 | C17 | C18 | C19 | 62.2° | 60.0° |
| H16 | C17 | C18 | H18 | 177.9° | 60.0° |
| H16 | C17 | C18 | H19 | 57.6° | 180.0° |
| H16 | C17 | N2 | C32 | 112.0° | 145.0° |
| H17 | C17 | C18 | C19 | 57.7° | 60.0° |
| H17 | C17 | C18 | H18 | 62.2° | 180.0° |
| H17 | C17 | C18 | H19 | 177.5° | 60.1° |
| H17 | C17 | N2 | C32 | 128.1° | 25.0° |
| C19 | C18 | H18 | H19 | 120.4° | 120.0° |
| C18 | C19 | C20 | H20 | 120.6° | 119.9° |
| C18 | C19 | C20 | H21 | 120.7° | 120.0° |
| C18 | C19 | H20 | H21 | 118.0° | 120.0° |
| C18 | C19 | C20 | C21 | 171.5° | 180.0° |
| C18 | C19 | C20 | H22 | 51.5° | 60.1° |
| C18 | C19 | C20 | H23 | 68.6° | 60.0° |
| H18 | C18 | C19 | C20 | 171.8° | 60.1° |
| H18 | C18 | C19 | H20 | 67.5° | 180.0° |
| H18 | C18 | C19 | H21 | 51.2° | 60.0° |
| H19 | C18 | C19 | C20 | 51.6° | 59.9° |
| H19 | C18 | C19 | H20 | 172.2° | 60.0° |
| H19 | C18 | C19 | H21 | 69.1° | 180.0° |
| C20 | C19 | H20 | H21 | 118.0° | 120.0° |
| C19 | C20 | C21 | H22 | 120.0° | 119.9° |
| C19 | C20 | C21 | H23 | 119.9° | 120.1° |
| C19 | C20 | H22 | H23 | 120.2° | 120.0° |
| C19 | C20 | C21 | C22 | 172.1° | 180.0° |
| C19 | C20 | C21 | H24 | 68.0° | 60.0° |
| C19 | C20 | C21 | H25 | 52.2° | 59.9° |
| H20 | C19 | C20 | C21 | 67.9° | 60.1° |
| H20 | C19 | C20 | H22 | 172.2° | NaN° |
| H20 | C19 | C20 | H23 | 52.0° | 60.0° |
| H21 | C19 | C20 | C21 | 50.8° | 60.0° |
| H21 | C19 | C20 | H22 | 69.2° | 60.0° |
| H21 | C19 | C20 | H23 | 170.7° | 180.0° |
| C21 | C20 | H22 | H23 | 120.2° | 120.0° |
| C20 | C21 | C22 | H24 | 119.9° | 119.9° |
| C20 | C21 | C22 | H25 | 119.9° | 120.0° |
| C20 | C21 | H24 | H25 | 120.2° | 120.0° |
| C20 | C21 | C22 | C23 | 70.9° | 180.0° |
| C20 | C21 | C22 | H26 | 169.0° | 60.1° |
| C20 | C21 | C22 | H27 | 49.1° | 60.0° |
| H22 | C20 | C21 | C22 | 52.1° | 60.1° |
| H22 | C20 | C21 | H24 | 172.1° | 180.0° |
| H22 | C20 | C21 | H25 | 67.8° | 60.0° |
| H23 | C20 | C21 | C22 | 68.0° | 60.0° |
| H23 | C20 | C21 | H24 | 52.0° | 60.0° |
| H23 | C20 | C21 | H25 | 172.1° | 180.0° |
| C22 | C21 | H24 | H25 | 120.2° | 120.1° |
| C21 | C22 | C23 | H26 | 120.1° | 119.9° |
| C21 | C22 | C23 | H27 | 120.1° | 120.0° |
| C21 | C22 | H26 | H27 | 119.8° | 120.0° |
| C21 | C22 | C23 | C24 | 173.8° | 180.0° |
| C21 | C22 | C23 | H28 | 65.6° | 60.0° |
| C21 | C22 | C23 | H29 | 53.3° | 60.0° |
| H24 | C21 | C22 | C23 | 49.0° | 60.0° |
| H24 | C21 | C22 | H26 | 71.1° | 180.0° |
| H24 | C21 | C22 | H27 | 169.1° | 59.9° |
| H25 | C21 | C22 | C23 | 169.1° | 60.0° |
| H25 | C21 | C22 | H26 | 49.1° | 60.0° |
| H25 | C21 | C22 | H27 | 70.8° | 180.0° |
| C23 | C22 | H26 | H27 | 119.8° | 120.1° |
| C22 | C23 | C24 | H28 | 120.5° | 120.0° |
| C22 | C23 | C24 | H29 | 120.5° | 120.0° |
| C22 | C23 | H28 | H29 | 118.3° | 120.0° |
| C22 | C23 | C24 | C25 | 74.3° | 180.0° |
| C22 | C23 | C24 | H30 | 45.6° | 60.0° |
| C22 | C23 | C24 | H31 | 165.7° | 60.0° |
| H26 | C22 | C23 | C24 | 53.8° | 60.0° |
| H26 | C22 | C23 | H28 | 174.3° | 179.9° |
| H26 | C22 | C23 | H29 | 66.8° | 60.0° |
| H27 | C22 | C23 | C24 | 66.1° | 60.1° |
| H27 | C22 | C23 | H28 | 54.4° | 60.0° |
| H27 | C22 | C23 | H29 | 173.3° | 179.9° |
| C24 | C23 | H28 | H29 | 118.4° | 120.0° |
| C23 | C24 | C25 | H30 | 119.9° | 120.1° |
| C23 | C24 | C25 | H31 | 119.9° | 120.0° |
| C23 | C24 | H30 | H31 | 120.2° | 120.0° |
| C23 | C24 | C25 | C30 | 93.8° | 90.0° |
| C23 | C24 | C25 | C26 | 93.4° | 89.7° |
| H28 | C23 | C24 | C25 | 165.1° | 59.9° |
| H28 | C23 | C24 | H30 | 74.9° | 180.0° |
| H28 | C23 | C24 | H31 | 45.2° | 60.0° |
| H29 | C23 | C24 | C25 | 46.2° | 60.1° |
| H29 | C23 | C24 | H30 | 166.1° | 60.0° |
| H29 | C23 | C24 | H31 | 73.8° | 180.0° |
| C25 | C24 | H30 | H31 | 120.3° | 119.9° |
| C24 | C25 | C30 | C26 | 173.0° | 179.7° |
| C24 | C25 | C26 | C27 | 179.6° | 180.0° |
| C24 | C25 | C26 | H32 | 0.4° | 0.0° |
| C24 | C25 | C30 | C29 | 178.6° | 179.7° |
| C24 | C25 | C30 | H36 | 1.4° | 0.1° |
| H30 | C24 | C25 | C30 | 26.1° | 30.1° |
| H30 | C24 | C25 | C26 | 146.7° | 150.2° |
| H31 | C24 | C25 | C30 | 146.3° | 150.0° |
| H31 | C24 | C25 | C26 | 26.5° | 30.3° |
| C30 | C25 | C26 | C27 | 6.5° | 0.3° |
| C30 | C25 | C26 | H32 | 173.5° | 179.7° |
| C25 | C30 | C29 | C28 | 0.7° | 0.5° |
| C25 | C30 | C29 | H36 | 180.0° | 179.7° |
| C25 | C30 | C29 | H35 | 179.3° | 179.7° |
| C25 | C26 | C27 | H32 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 2.2° | 0.0° |
| C25 | C26 | C27 | H33 | 177.8° | 179.9° |
| C26 | C25 | C30 | C29 | 5.7° | 0.6° |
| C26 | C25 | C30 | H36 | 174.3° | 179.8° |
| C26 | C27 | C28 | H33 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 3.0° | 0.0° |
| C26 | C27 | C28 | H34 | 177.0° | 179.9° |
| H32 | C26 | C27 | C28 | 177.8° | 180.0° |
| H32 | C26 | C27 | H33 | 2.2° | 0.0° |
| C27 | C28 | C29 | H34 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 3.7° | 0.3° |
| C27 | C28 | C29 | H35 | 176.3° | 179.9° |
| H33 | C27 | C28 | C29 | 177.0° | 179.9° |
| H33 | C27 | C28 | H34 | 3.0° | 0.0° |
| C28 | C29 | C30 | H35 | 180.0° | 179.8° |
| C28 | C29 | C30 | H36 | 179.3° | 179.8° |
| H34 | C28 | C29 | C30 | 176.3° | 179.8° |
| H34 | C28 | C29 | H35 | 3.7° | 0.0° |
| H35 | C29 | C30 | H36 | 0.7° | 0.0° |
| N2 | C32 | N3 | C31 | 2.0° | 0.0° |
| N2 | C32 | N3 | H38 | 180.0° | 179.8° |
| C31 | N3 | C32 | H38 | 178.0° | 179.8° |
| H37 | C31 | N3 | C32 | 178.5° | 179.8° |
| C33 | N4 | H39 | C13 | 180.0° | 179.9° |
| N4 | C33 | C34 | C35 | 119.4° | 120.0° |
| N4 | C33 | C34 | H40 | 118.7° | 120.0° |
| N4 | C33 | C35 | H40 | 121.4° | 119.9° |
| N4 | C33 | C34 | O4 | 2.5° | 0.0° |
| N4 | C33 | C35 | O5 | 60.8° | 65.1° |
| N4 | C33 | C35 | H41 | 178.4° | 175.0° |
| N4 | C33 | C35 | H42 | 60.0° | 55.0° |
| N4 | C33 | C34 | N5 | 180.0° | 180.0° |
| H39 | N4 | C33 | C34 | 99.7° | 24.9° |
| H39 | N4 | C33 | C35 | 21.6° | 95.1° |
| H39 | N4 | C33 | H40 | 142.5° | 145.0° |
| C34 | C33 | C35 | H40 | 121.6° | 120.0° |
| C33 | C34 | O4 | N5 | 177.3° | 180.0° |
| C34 | C33 | C35 | O5 | 56.2° | 55.0° |
| C34 | C33 | C35 | H41 | 64.6° | 65.0° |
| C34 | C33 | C35 | H42 | 177.0° | 175.1° |
| C33 | C34 | N5 | C36 | 171.6° | 180.0° |
| C33 | C34 | N5 | H44 | 8.4° | 0.0° |
| C34 | C33 | N4 | C13 | 80.3° | 155.0° |
| C35 | C33 | C34 | O4 | 116.9° | 120.0° |
| C33 | C35 | O5 | H41 | 120.8° | 119.9° |
| C33 | C35 | O5 | H42 | 120.8° | 120.0° |
| C33 | C35 | H41 | H42 | 117.5° | 120.0° |
| C33 | C35 | O5 | H43 | 180.0° | 180.0° |
| C35 | C33 | N4 | C13 | 158.4° | 85.0° |
| C35 | C33 | C34 | N5 | 60.6° | 60.0° |
| H40 | C33 | C34 | O4 | 121.2° | 120.0° |
| H40 | C33 | C35 | O5 | 177.9° | 175.0° |
| H40 | C33 | C35 | H41 | 57.0° | 55.0° |
| H40 | C33 | C35 | H42 | 61.3° | 64.9° |
| H40 | C33 | N4 | C13 | 37.5° | 34.9° |
| H40 | C33 | C34 | N5 | 61.4° | 60.0° |
| O4 | C34 | N5 | C36 | 10.9° | 0.0° |
| O4 | C34 | N5 | H44 | 169.1° | 180.0° |
| O5 | C35 | H41 | H42 | 117.5° | 120.1° |
| H41 | C35 | O5 | H43 | 59.2° | 60.1° |
| H42 | C35 | O5 | H43 | 59.2° | 60.0° |
| C36 | N5 | H44 | C34 | 180.0° | 180.0° |
| N5 | C36 | C37 | C39 | 122.2° | 120.0° |
| N5 | C36 | C37 | H45 | 118.6° | 120.0° |
| N5 | C36 | C39 | H45 | 117.9° | 120.0° |
| N5 | C36 | C37 | C38 | 175.2° | 55.0° |
| N5 | C36 | C37 | O6 | 59.9° | 65.0° |
| N5 | C36 | C37 | H46 | 61.7° | 175.0° |
| N5 | C36 | C39 | O10 | 62.8° | 0.1° |
| N5 | C36 | C39 | N6 | 128.0° | 180.0° |
| H44 | N5 | C36 | C37 | 7.1° | 25.0° |
| H44 | N5 | C36 | C39 | 116.6° | 95.0° |
| H44 | N5 | C36 | H45 | 125.5° | 145.0° |
| C37 | C36 | C39 | H45 | 119.1° | 120.0° |
| C36 | C37 | C38 | O6 | 113.4° | 120.0° |
| C36 | C37 | C38 | H46 | 123.3° | 119.9° |
| C36 | C37 | O6 | H46 | 120.4° | 119.9° |
| C36 | C37 | C38 | H47 | 180.0° | 60.1° |
| C36 | C37 | C38 | H48 | 60.0° | 180.0° |
| C36 | C37 | C38 | H49 | 60.0° | 59.9° |
| C36 | C37 | O6 | P1 | 114.7° | 120.0° |
| C37 | C36 | C39 | O10 | 60.1° | 120.0° |
| C37 | C36 | N5 | C34 | 172.8° | 155.0° |
| C37 | C36 | C39 | N6 | 109.1° | 60.1° |
| C39 | C36 | C37 | C38 | 62.6° | 175.0° |
| C39 | C36 | C37 | O6 | 177.8° | 54.9° |
| C39 | C36 | C37 | H46 | 60.5° | 65.0° |
| C36 | C39 | O10 | N6 | 169.9° | 179.9° |
| C36 | C39 | N6 | H52 | 170.1° | 0.1° |
| C36 | C39 | N6 | H53 | 9.9° | 180.0° |
| C39 | C36 | N5 | C34 | 63.5° | 85.1° |
| H45 | C36 | C37 | C38 | 56.7° | 64.9° |
| H45 | C36 | C37 | O6 | 58.6° | 175.0° |
| H45 | C36 | C37 | H46 | 179.7° | 55.0° |
| H45 | C36 | C39 | O10 | 179.2° | 119.9° |
| H45 | C36 | N5 | C34 | 54.4° | 35.0° |
| H45 | C36 | C39 | N6 | 10.1° | 60.0° |
| C38 | C37 | O6 | H46 | 122.0° | 120.0° |
| C37 | C38 | H47 | H48 | 120.0° | 120.0° |
| C37 | C38 | H47 | H49 | 120.0° | 120.0° |
| C37 | C38 | H48 | H49 | 120.0° | 120.1° |
| C38 | C37 | O6 | P1 | 127.7° | 120.0° |
| O6 | C37 | C38 | H47 | 66.6° | 60.0° |
| O6 | C37 | C38 | H48 | 173.4° | 60.0° |
| O6 | C37 | C38 | H49 | 53.4° | 180.0° |
| C37 | O6 | P1 | O7 | 52.7° | 55.0° |
| C37 | O6 | P1 | O8 | 174.3° | 65.0° |
| C37 | O6 | P1 | O9 | 65.0° | 175.0° |
| H46 | C37 | C38 | H47 | 56.7° | 180.0° |
| H46 | C37 | C38 | H48 | 63.3° | 60.1° |
| H46 | C37 | C38 | H49 | 176.7° | 60.0° |
| H46 | C37 | O6 | P1 | 5.7° | 0.1° |
| H47 | C38 | H48 | H49 | 120.0° | 120.0° |
| O6 | P1 | O7 | O8 | 111.2° | 120.0° |
| O6 | P1 | O7 | O9 | 118.0° | 120.0° |
| O6 | P1 | O8 | O9 | 116.5° | 120.0° |
| O6 | P1 | O8 | H50 | 115.5° | 60.0° |
| O6 | P1 | O9 | H51 | 117.1° | 180.0° |
| O7 | P1 | O8 | O9 | 127.9° | 119.9° |
| O7 | P1 | O8 | H50 | 0.0° | 180.0° |
| O7 | P1 | O9 | H51 | 0.0° | 60.0° |
| O8 | P1 | O9 | H51 | 131.5° | 60.0° |
| O9 | P1 | O8 | H50 | 127.9° | 60.1° |
| O10 | C39 | N6 | H52 | 0.0° | 180.0° |
| O10 | C39 | N6 | H53 | 180.0° | 0.1° |
| H52 | N6 | H53 | C39 | 180.0° | 179.9° |
