PRD_002285
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| 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 | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C13 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C6 | N2 | doub | 1.28Å | 1.29Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.75Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| N3 | C15 | sing | 1.46Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C16 | C20 | sing | 1.55Å | 1.53Å | |
| C17 | C18 | sing | 1.54Å | 1.50Å | |
| C20 | C19 | sing | 1.55Å | 1.47Å | |
| C18 | C19 | sing | 1.54Å | 1.49Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| N4 | C21 | sing | 1.47Å | 1.45Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C28 | sing | 1.51Å | 1.53Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | N5 | sing | 1.47Å | 1.47Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| N5 | C26 | sing | 1.47Å | 1.47Å | |
| N5 | C27 | sing | 1.47Å | 1.47Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | O4 | doub | 1.21Å | 1.22Å | |
| C31 | C30 | sing | 1.53Å | 1.51Å | |
| C31 | O5 | sing | 1.43Å | 1.44Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| O5 | C32 | sing | 1.36Å | 1.37Å | |
| N6 | C29 | sing | 1.46Å | 1.46Å | |
| C29 | C37 | sing | 1.51Å | 1.52Å | |
| C32 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | H40 | sing | 0.97Å | 1.00Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | H46 | sing | 1.08Å | 1.08Å | |
| C34 | H47 | sing | 1.08Å | 1.08Å | |
| C35 | H48 | sing | 1.08Å | 1.08Å | |
| C36 | H49 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | N3 | sing | 1.35Å | 1.33Å | |
| C14 | N4 | sing | 1.35Å | 1.34Å | |
| C28 | N6 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 122.2° | 120.0° |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C1 | C2 | H1 | 108.5° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.4° |
| C2 | C1 | N1 | 114.9° | 120.0° |
| O1 | C1 | N1 | 122.9° | 120.0° |
| C3 | C2 | H1 | 108.5° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| N1 | C4 | C5 | 111.1° | 109.5° |
| N1 | C4 | C13 | 109.9° | 109.4° |
| C4 | N1 | H6 | 118.6° | 120.0° |
| N1 | C4 | H7 | 108.6° | 109.5° |
| C4 | N1 | C1 | 122.9° | 120.0° |
| C5 | C4 | C13 | 111.8° | 109.5° |
| C4 | C5 | C6 | 111.8° | 109.4° |
| C5 | C4 | H7 | 107.6° | 109.5° |
| C4 | C5 | H8 | 108.9° | 109.5° |
| C4 | C5 | H9 | 108.9° | 109.5° |
| C4 | C13 | O2 | 120.8° | 120.0° |
| C13 | C4 | H7 | 107.6° | 109.5° |
| C4 | C13 | N3 | 115.8° | 120.0° |
| C5 | C6 | S1 | 120.7° | 124.2° |
| C5 | C6 | N2 | 122.9° | 124.2° |
| C6 | C5 | H8 | 108.9° | 109.5° |
| C6 | C5 | H9 | 108.9° | 109.5° |
| S1 | C6 | N2 | 116.3° | 111.6° |
| C6 | S1 | C7 | 88.9° | 90.8° |
| C6 | N2 | C12 | 110.5° | 117.9° |
| S1 | C7 | C8 | 129.0° | 131.7° |
| S1 | C7 | C12 | 109.4° | 108.0° |
| C8 | C7 | C12 | 121.6° | 120.3° |
| C7 | C8 | C9 | 117.8° | 119.9° |
| C7 | C8 | H10 | 121.1° | 120.0° |
| C7 | C12 | C11 | 119.1° | 118.5° |
| C7 | C12 | N2 | 114.9° | 111.8° |
| C8 | C9 | CL1 | 118.8° | 120.0° |
| C8 | C9 | C10 | 122.0° | 120.1° |
| C9 | C8 | H10 | 121.1° | 120.1° |
| CL1 | C9 | C10 | 119.2° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.8° |
| C9 | C10 | H11 | 120.2° | 119.7° |
| C10 | C11 | C12 | 120.0° | 120.4° |
| C11 | C10 | H11 | 120.2° | 119.6° |
| C10 | C11 | H12 | 120.0° | 119.8° |
| C11 | C12 | N2 | 126.0° | 129.7° |
| C12 | C11 | H12 | 120.0° | 119.8° |
| O2 | C13 | N3 | 123.4° | 120.0° |
| H6 | N1 | C1 | 118.6° | 120.1° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| O3 | C14 | C15 | 119.5° | 120.0° |
| O3 | C14 | N4 | 122.9° | 120.0° |
| C14 | C15 | N3 | 113.2° | 109.5° |
| C14 | C15 | C16 | 111.7° | 109.4° |
| C14 | C15 | H13 | 106.5° | 109.5° |
| C15 | C14 | N4 | 117.5° | 120.0° |
| N3 | C15 | C16 | 111.0° | 109.5° |
| N3 | C15 | H13 | 107.4° | 109.5° |
| C15 | N3 | H14 | 118.9° | 120.0° |
| C15 | N3 | C13 | 122.1° | 120.0° |
| C15 | C16 | C17 | 112.0° | 110.5° |
| C15 | C16 | C20 | 113.4° | 110.5° |
| C16 | C15 | H13 | 106.6° | 109.4° |
| C15 | C16 | H15 | 109.9° | 110.5° |
| C17 | C16 | C20 | 101.8° | 104.2° |
| C16 | C17 | C18 | 105.3° | 106.6° |
| C17 | C16 | H15 | 109.7° | 110.4° |
| C16 | C17 | H16 | 110.5° | 110.1° |
| C16 | C17 | H17 | 110.5° | 110.1° |
| C16 | C20 | C19 | 104.4° | 102.8° |
| C20 | C16 | H15 | 109.8° | 110.6° |
| C16 | C20 | H22 | 110.7° | 110.7° |
| C16 | C20 | H23 | 110.7° | 110.8° |
| C17 | C18 | C19 | 106.9° | 106.5° |
| C18 | C17 | H16 | 110.5° | 110.0° |
| C18 | C17 | H17 | 110.5° | 110.0° |
| C17 | C18 | H18 | 110.1° | 110.0° |
| C17 | C18 | H19 | 110.1° | 110.1° |
| C20 | C19 | C18 | 107.5° | 104.2° |
| C20 | C19 | H20 | 109.9° | 110.5° |
| C20 | C19 | H21 | 110.0° | 110.6° |
| C19 | C20 | H22 | 110.7° | 110.8° |
| C19 | C20 | H23 | 110.7° | 110.7° |
| C19 | C18 | H18 | 110.1° | 110.0° |
| C19 | C18 | H19 | 110.1° | 110.0° |
| C18 | C19 | H20 | 110.0° | 110.4° |
| C18 | C19 | H21 | 109.9° | 110.5° |
| H14 | N3 | C13 | 118.9° | 120.0° |
| H16 | C17 | H17 | 109.5° | 110.0° |
| H18 | C18 | H19 | 109.5° | 110.1° |
| H20 | C19 | H21 | 109.5° | 110.4° |
| H22 | C20 | H23 | 109.5° | 110.8° |
| C21 | N4 | H24 | 119.5° | 120.0° |
| N4 | C21 | C22 | 112.0° | 109.4° |
| N4 | C21 | C28 | 114.6° | 109.5° |
| N4 | C21 | H25 | 106.8° | 109.5° |
| C21 | N4 | C14 | 121.0° | 120.0° |
| H24 | N4 | C14 | 119.5° | 120.0° |
| C22 | C21 | C28 | 111.0° | 109.5° |
| C22 | C21 | H25 | 105.9° | 109.5° |
| C21 | C22 | C23 | 111.9° | 109.5° |
| C21 | C22 | H26 | 108.9° | 109.5° |
| C21 | C22 | H27 | 108.9° | 109.5° |
| C28 | C21 | H25 | 105.9° | 109.5° |
| C21 | C28 | O4 | 119.2° | 120.0° |
| C21 | C28 | N6 | 118.1° | 120.0° |
| C23 | C22 | H26 | 108.8° | 109.5° |
| C23 | C22 | H27 | 108.9° | 109.5° |
| C22 | C23 | C24 | 113.6° | 109.5° |
| C22 | C23 | H28 | 108.5° | 109.4° |
| C22 | C23 | H29 | 108.4° | 109.4° |
| H26 | C22 | H27 | 109.4° | 109.5° |
| C24 | C23 | H28 | 108.4° | 109.5° |
| C24 | C23 | H29 | 108.4° | 109.5° |
| C23 | C24 | C25 | 112.6° | 109.4° |
| C23 | C24 | H30 | 108.7° | 109.5° |
| C23 | C24 | H31 | 108.7° | 109.5° |
| H28 | C23 | H29 | 109.4° | 109.5° |
| C25 | C24 | H30 | 108.7° | 109.5° |
| C25 | C24 | H31 | 108.7° | 109.5° |
| C24 | C25 | N5 | 114.6° | 109.5° |
| C24 | C25 | H32 | 108.2° | 109.5° |
| C24 | C25 | H33 | 108.2° | 109.5° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| N5 | C25 | H32 | 108.2° | 109.5° |
| N5 | C25 | H33 | 108.2° | 109.4° |
| C25 | N5 | C26 | 111.1° | 111.0° |
| C25 | N5 | C27 | 111.5° | 111.0° |
| H32 | C25 | H33 | 109.5° | 109.4° |
| C26 | N5 | C27 | 110.4° | 111.0° |
| N5 | C26 | H34 | 109.5° | 109.5° |
| N5 | C26 | H35 | 109.5° | 109.4° |
| N5 | C26 | H36 | 109.5° | 109.5° |
| N5 | C27 | H37 | 109.5° | 109.4° |
| N5 | C27 | H38 | 109.5° | 109.5° |
| N5 | C27 | H39 | 109.5° | 109.5° |
| H34 | C26 | H35 | 109.5° | 109.5° |
| H34 | C26 | H36 | 109.4° | 109.5° |
| H35 | C26 | H36 | 109.5° | 109.5° |
| H37 | C27 | H38 | 109.5° | 109.5° |
| H37 | C27 | H39 | 109.4° | 109.4° |
| H38 | C27 | H39 | 109.5° | 109.5° |
| O4 | C28 | N6 | 122.7° | 120.0° |
| C30 | C31 | O5 | 113.6° | 108.4° |
| C31 | C30 | C29 | 112.4° | 108.3° |
| C31 | C30 | H42 | 108.8° | 109.7° |
| C31 | C30 | H43 | 108.7° | 109.8° |
| C30 | C31 | H44 | 108.4° | 109.7° |
| C30 | C31 | H45 | 108.4° | 109.7° |
| C31 | O5 | C32 | 113.6° | 117.9° |
| O5 | C31 | H44 | 108.4° | 109.7° |
| O5 | C31 | H45 | 108.4° | 109.7° |
| C30 | C29 | N6 | 111.2° | 109.4° |
| C30 | C29 | C37 | 113.9° | 109.7° |
| C30 | C29 | H41 | 108.7° | 109.4° |
| C29 | C30 | H42 | 108.7° | 109.7° |
| C29 | C30 | H43 | 108.7° | 109.7° |
| O5 | C32 | C37 | 121.8° | 121.8° |
| O5 | C32 | C33 | 116.6° | 118.5° |
| N6 | C29 | C37 | 104.8° | 109.4° |
| C29 | N6 | H40 | 117.8° | 120.1° |
| N6 | C29 | H41 | 109.5° | 109.5° |
| C29 | N6 | C28 | 124.5° | 119.9° |
| C29 | C37 | C32 | 120.9° | 121.4° |
| C29 | C37 | C36 | 121.0° | 118.8° |
| C37 | C29 | H41 | 108.7° | 109.4° |
| C37 | C32 | C33 | 121.5° | 119.7° |
| C32 | C37 | C36 | 118.1° | 119.8° |
| C32 | C33 | C34 | 119.2° | 120.2° |
| C32 | C33 | H46 | 120.4° | 119.9° |
| C37 | C36 | C35 | 120.8° | 120.3° |
| C37 | C36 | H49 | 119.6° | 119.8° |
| C33 | C34 | C35 | 120.2° | 120.0° |
| C34 | C33 | H46 | 120.4° | 119.9° |
| C33 | C34 | H47 | 119.9° | 120.0° |
| C36 | C35 | C34 | 120.2° | 120.0° |
| C36 | C35 | H48 | 119.9° | 120.0° |
| C35 | C36 | H49 | 119.6° | 119.8° |
| C35 | C34 | H47 | 119.9° | 120.0° |
| C34 | C35 | H48 | 119.9° | 120.0° |
| H40 | N6 | C28 | 117.7° | 120.0° |
| H42 | C30 | H43 | 109.5° | 109.7° |
| H44 | C31 | H45 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 178.6° | 179.8° |
| C1 | C2 | C3 | H1 | 120.6° | 120.1° |
| C1 | C2 | C3 | H2 | 120.6° | 120.0° |
| C1 | C2 | H1 | H2 | 118.3° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 60.0° |
| C1 | C2 | C3 | H4 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 59.9° |
| C2 | C1 | N1 | C4 | 172.6° | 180.0° |
| C2 | C1 | N1 | H6 | 7.4° | 0.0° |
| O1 | C1 | C2 | C3 | 51.6° | 0.1° |
| O1 | C1 | C2 | H1 | 172.1° | 120.0° |
| O1 | C1 | C2 | H2 | 69.0° | 120.1° |
| O1 | C1 | N1 | C4 | 8.7° | 0.3° |
| O1 | C1 | N1 | H6 | 171.3° | 179.8° |
| C3 | C2 | H1 | H2 | 118.3° | 120.0° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C2 | C3 | H3 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.1° |
| C3 | C2 | C1 | N1 | 129.7° | 179.7° |
| H1 | C2 | C3 | H3 | 59.4° | 60.1° |
| H1 | C2 | C3 | H4 | 179.5° | 59.9° |
| H1 | C2 | C3 | H5 | 60.6° | NaN° |
| H1 | C2 | C1 | N1 | 9.2° | 60.2° |
| H2 | C2 | C3 | H3 | 59.4° | 180.0° |
| H2 | C2 | C3 | H4 | 60.6° | 60.0° |
| H2 | C2 | C3 | H5 | 179.4° | 60.1° |
| H2 | C2 | C1 | N1 | 109.7° | 59.7° |
| H3 | C3 | H4 | H5 | 120.0° | 119.9° |
| N1 | C4 | C5 | C13 | 123.2° | 120.0° |
| N1 | C4 | C5 | H7 | 118.8° | 120.1° |
| N1 | C4 | C13 | H7 | 118.1° | 120.0° |
| N1 | C4 | C5 | C6 | 55.2° | 65.0° |
| N1 | C4 | C13 | O2 | 107.5° | 20.0° |
| C4 | N1 | H6 | C1 | 180.0° | 180.0° |
| N1 | C4 | C5 | H8 | 65.1° | 55.0° |
| N1 | C4 | C5 | H9 | 175.6° | 175.0° |
| N1 | C4 | C13 | N3 | 72.1° | 160.0° |
| C5 | C4 | C13 | H7 | 118.0° | 120.0° |
| C4 | C5 | C6 | H8 | 120.4° | 120.0° |
| C4 | C5 | C6 | H9 | 120.3° | 120.0° |
| C4 | C5 | C6 | S1 | 91.5° | 90.0° |
| C4 | C5 | C6 | N2 | 84.4° | 89.7° |
| C5 | C4 | C13 | O2 | 16.4° | 100.0° |
| C5 | C4 | N1 | H6 | 30.9° | 120.0° |
| C4 | C5 | H8 | H9 | 118.9° | 120.0° |
| C5 | C4 | N1 | C1 | 149.1° | 60.0° |
| C5 | C4 | C13 | N3 | 164.0° | 80.0° |
| C13 | C4 | C5 | C6 | 178.5° | 175.0° |
| C4 | C13 | O2 | N3 | 179.6° | 180.0° |
| C13 | C4 | N1 | H6 | 93.4° | 120.0° |
| C13 | C4 | C5 | H8 | 58.1° | 65.0° |
| C13 | C4 | C5 | H9 | 61.2° | 55.0° |
| C4 | C13 | N3 | C15 | 168.0° | 175.0° |
| C4 | C13 | N3 | H14 | 12.0° | 4.9° |
| C13 | C4 | N1 | C1 | 86.6° | 60.0° |
| C5 | C6 | S1 | N2 | 176.1° | 179.8° |
| C5 | C6 | S1 | C7 | 175.4° | 180.0° |
| C5 | C6 | N2 | C12 | 175.1° | 179.8° |
| C6 | C5 | C4 | H7 | 63.5° | 55.0° |
| C6 | C5 | H8 | H9 | 118.9° | 120.0° |
| C6 | S1 | C7 | C8 | 178.0° | 180.0° |
| C6 | S1 | C7 | C12 | 0.3° | 0.0° |
| S1 | C6 | N2 | C12 | 0.9° | 0.5° |
| S1 | C6 | C5 | H8 | 28.9° | 150.0° |
| S1 | C6 | C5 | H9 | 148.2° | 30.0° |
| N2 | C6 | S1 | C7 | 0.8° | 0.3° |
| C6 | N2 | C12 | C7 | 0.7° | 0.5° |
| C6 | N2 | C12 | C11 | 177.7° | 179.8° |
| N2 | C6 | C5 | H8 | 155.2° | 30.2° |
| N2 | C6 | C5 | H9 | 36.0° | 150.3° |
| S1 | C7 | C8 | C12 | 178.2° | 180.0° |
| S1 | C7 | C8 | C9 | 178.0° | 180.0° |
| S1 | C7 | C12 | C11 | 178.4° | 180.0° |
| S1 | C7 | C12 | N2 | 0.1° | 0.2° |
| S1 | C7 | C8 | H10 | 1.9° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL1 | 179.4° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C8 | C7 | C12 | N2 | 178.6° | 179.8° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C7 | C12 | C11 | N2 | 178.3° | 179.7° |
| C12 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C12 | C11 | H12 | 179.9° | 180.0° |
| C8 | C9 | CL1 | C10 | 179.6° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H11 | 179.9° | 180.0° |
| CL1 | C9 | C10 | C11 | 179.5° | 179.9° |
| CL1 | C9 | C8 | H10 | 0.5° | 0.0° |
| CL1 | C9 | C10 | H11 | 0.5° | 0.1° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | N2 | 178.4° | 179.7° |
| C12 | C11 | C10 | H11 | 179.9° | 180.0° |
| N2 | C12 | C11 | H12 | 1.6° | 0.3° |
| O2 | C13 | C4 | H7 | 134.4° | 140.0° |
| O2 | C13 | N3 | C15 | 11.5° | 4.9° |
| O2 | C13 | N3 | H14 | 168.4° | 175.1° |
| H6 | N1 | C4 | H7 | 149.1° | 0.1° |
| H7 | C4 | C5 | H8 | 176.1° | 175.0° |
| H7 | C4 | C5 | H9 | 56.8° | 65.0° |
| H7 | C4 | N1 | C1 | 30.9° | 180.0° |
| H7 | C4 | C13 | N3 | 46.0° | 40.0° |
| H11 | C10 | C11 | H12 | 0.1° | 0.0° |
| O3 | C14 | C15 | N4 | 176.4° | 180.0° |
| O3 | C14 | C15 | N3 | 139.9° | 0.0° |
| O3 | C14 | C15 | C16 | 93.9° | 120.0° |
| O3 | C14 | C15 | H13 | 22.1° | 120.0° |
| O3 | C14 | N4 | C21 | 1.9° | 0.0° |
| O3 | C14 | N4 | H24 | 178.1° | 180.0° |
| C14 | C15 | N3 | C16 | 126.5° | 120.0° |
| C14 | C15 | N3 | H13 | 117.3° | 120.0° |
| C14 | C15 | C16 | H13 | 116.0° | 120.0° |
| C14 | C15 | C16 | C17 | 158.8° | 174.9° |
| C14 | C15 | C16 | C20 | 44.3° | 70.4° |
| C14 | C15 | N3 | H14 | 115.8° | 94.0° |
| C14 | C15 | C16 | H15 | 78.9° | 52.4° |
| C15 | C14 | N4 | C21 | 178.2° | 180.0° |
| C15 | C14 | N4 | H24 | 1.8° | 0.0° |
| C14 | C15 | N3 | C13 | 64.2° | 86.0° |
| N3 | C15 | C16 | H13 | 116.7° | 120.0° |
| N3 | C15 | C16 | C17 | 73.9° | 54.9° |
| N3 | C15 | C16 | C20 | 171.6° | 169.6° |
| C15 | N3 | H14 | C13 | 180.0° | 180.0° |
| N3 | C15 | C16 | H15 | 48.4° | 67.7° |
| N3 | C15 | C14 | N4 | 36.5° | 180.0° |
| C15 | C16 | C17 | C20 | 121.4° | 118.7° |
| C15 | C16 | C17 | H15 | 122.3° | 122.5° |
| C15 | C16 | C20 | H15 | 123.3° | 122.6° |
| C15 | C16 | C17 | C18 | 153.7° | 142.3° |
| C15 | C16 | C20 | C19 | 157.8° | 156.6° |
| C16 | C15 | N3 | H14 | 10.7° | 26.0° |
| C15 | C16 | C17 | H16 | 34.4° | 23.0° |
| C15 | C16 | C17 | H17 | 86.9° | 98.4° |
| C15 | C16 | C20 | H22 | 83.1° | 85.1° |
| C15 | C16 | C20 | H23 | 38.6° | 38.3° |
| C16 | C15 | N3 | C13 | 169.3° | 154.0° |
| C16 | C15 | C14 | N4 | 89.6° | 60.0° |
| C17 | C16 | C20 | H15 | 116.2° | 118.7° |
| C16 | C17 | C18 | H16 | 119.3° | 119.3° |
| C16 | C17 | C18 | H17 | 119.3° | 119.4° |
| C17 | C16 | C20 | C19 | 37.3° | 37.9° |
| C16 | C17 | C18 | C19 | 15.8° | 0.0° |
| C17 | C16 | C15 | H13 | 42.8° | 65.1° |
| C16 | C17 | H16 | H17 | 122.0° | 121.4° |
| C16 | C17 | C18 | H18 | 135.4° | 119.2° |
| C16 | C17 | C18 | H19 | 103.8° | 119.3° |
| C17 | C16 | C20 | H22 | 156.5° | 156.3° |
| C17 | C16 | C20 | H23 | 81.9° | 80.4° |
| C20 | C16 | C17 | C18 | 32.3° | 23.6° |
| C16 | C20 | C19 | H22 | 119.2° | 118.3° |
| C16 | C20 | C19 | H23 | 119.2° | 118.3° |
| C16 | C20 | C19 | C18 | 28.6° | 38.0° |
| C20 | C16 | C15 | H13 | 71.7° | 49.6° |
| C20 | C16 | C17 | H16 | 87.0° | 95.7° |
| C20 | C16 | C17 | H17 | 151.6° | 142.9° |
| C16 | C20 | C19 | H20 | 91.1° | 156.6° |
| C16 | C20 | C19 | H21 | 148.3° | 80.8° |
| C16 | C20 | H22 | H23 | 122.3° | 123.3° |
| C17 | C18 | C19 | C20 | 8.0° | 23.6° |
| C17 | C18 | C19 | H18 | 119.6° | 119.2° |
| C17 | C18 | C19 | H19 | 119.6° | 119.3° |
| C18 | C17 | C16 | H15 | 83.9° | 95.2° |
| C18 | C17 | H16 | H17 | 121.9° | 121.3° |
| C17 | C18 | H18 | H19 | 121.2° | 121.5° |
| C17 | C18 | C19 | H20 | 111.7° | 142.3° |
| C17 | C18 | C19 | H21 | 127.7° | 95.2° |
| C20 | C19 | C18 | H20 | 119.7° | 118.7° |
| C20 | C19 | C18 | H21 | 119.7° | 118.8° |
| C19 | C20 | C16 | H15 | 78.9° | 80.7° |
| C20 | C19 | C18 | H18 | 111.6° | 95.6° |
| C20 | C19 | C18 | H19 | 127.6° | 142.9° |
| C20 | C19 | H20 | H21 | 120.9° | 122.8° |
| C19 | C20 | H22 | H23 | 122.4° | 123.3° |
| C19 | C18 | C17 | H16 | 103.5° | 119.3° |
| C19 | C18 | C17 | H17 | 135.1° | 119.4° |
| C19 | C18 | H18 | H19 | 121.2° | 121.5° |
| C18 | C19 | H20 | H21 | 120.9° | 122.5° |
| C18 | C19 | C20 | H22 | 147.8° | 156.2° |
| C18 | C19 | C20 | H23 | 90.6° | 80.4° |
| H13 | C15 | N3 | H14 | 126.9° | 146.0° |
| H13 | C15 | C16 | H15 | 165.1° | 172.4° |
| H13 | C15 | N3 | C13 | 53.1° | 34.0° |
| H13 | C15 | C14 | N4 | 154.3° | 60.0° |
| H15 | C16 | C17 | H16 | 156.7° | 145.5° |
| H15 | C16 | C17 | H17 | 35.4° | 24.1° |
| H15 | C16 | C20 | H22 | 40.3° | 37.6° |
| H15 | C16 | C20 | H23 | 161.9° | 161.0° |
| H16 | C17 | C18 | H18 | 16.0° | 0.1° |
| H16 | C17 | C18 | H19 | 136.9° | 121.4° |
| H17 | C17 | C18 | H18 | 105.3° | 121.4° |
| H17 | C17 | C18 | H19 | 15.5° | 0.1° |
| H18 | C18 | C19 | H20 | 128.7° | 23.1° |
| H18 | C18 | C19 | H21 | 8.1° | 145.6° |
| H19 | C18 | C19 | H20 | 7.9° | 98.4° |
| H19 | C18 | C19 | H21 | 112.7° | 24.1° |
| H20 | C19 | C20 | H22 | 28.1° | 85.1° |
| H20 | C19 | C20 | H23 | 149.7° | 38.2° |
| H21 | C19 | C20 | H22 | 92.5° | 37.5° |
| H21 | C19 | C20 | H23 | 29.1° | 160.9° |
| C21 | N4 | H24 | C14 | 180.0° | 180.0° |
| N4 | C21 | C22 | C28 | 129.4° | 120.0° |
| N4 | C21 | C22 | H25 | 116.0° | 120.0° |
| N4 | C21 | C28 | H25 | 117.5° | 120.0° |
| N4 | C21 | C22 | C23 | 74.0° | 65.0° |
| N4 | C21 | C22 | H26 | 46.3° | 55.0° |
| N4 | C21 | C22 | H27 | 165.6° | 175.0° |
| N4 | C21 | C28 | O4 | 178.9° | 0.0° |
| N4 | C21 | C28 | N6 | 1.1° | 180.0° |
| H24 | N4 | C21 | C22 | 20.5° | 95.0° |
| H24 | N4 | C21 | C28 | 107.0° | 25.0° |
| H24 | N4 | C21 | H25 | 136.0° | 145.0° |
| C22 | C21 | C28 | H25 | 114.5° | 120.0° |
| C21 | C22 | C23 | H26 | 120.4° | 120.0° |
| C21 | C22 | C23 | H27 | 120.4° | 120.0° |
| C21 | C22 | H26 | H27 | 118.9° | 120.0° |
| C21 | C22 | C23 | C24 | 175.5° | 180.0° |
| C21 | C22 | C23 | H28 | 54.9° | 60.0° |
| C21 | C22 | C23 | H29 | 63.9° | 60.0° |
| C22 | C21 | C28 | O4 | 53.1° | 119.9° |
| C22 | C21 | N4 | C14 | 159.5° | 85.0° |
| C22 | C21 | C28 | N6 | 129.1° | 60.0° |
| C28 | C21 | C22 | C23 | 156.5° | 175.0° |
| C28 | C21 | C22 | H26 | 83.1° | 65.0° |
| C28 | C21 | C22 | H27 | 36.1° | 55.0° |
| C21 | C28 | O4 | N6 | 177.7° | 180.0° |
| C21 | C28 | N6 | C29 | 168.0° | 180.0° |
| C21 | C28 | N6 | H40 | 12.0° | 0.0° |
| C28 | C21 | N4 | C14 | 73.0° | 155.0° |
| H25 | C21 | C22 | C23 | 42.0° | 55.0° |
| H25 | C21 | C22 | H26 | 162.3° | 175.0° |
| H25 | C21 | C22 | H27 | 78.4° | 65.0° |
| H25 | C21 | C28 | O4 | 61.4° | 120.0° |
| H25 | C21 | N4 | C14 | 44.0° | 35.0° |
| H25 | C21 | C28 | N6 | 116.4° | 60.0° |
| C23 | C22 | H26 | H27 | 118.9° | 120.0° |
| C22 | C23 | C24 | H28 | 120.6° | 119.9° |
| C22 | C23 | C24 | H29 | 120.6° | 120.0° |
| C22 | C23 | H28 | H29 | 118.1° | 119.9° |
| C22 | C23 | C24 | C25 | 66.4° | 180.0° |
| C22 | C23 | C24 | H30 | 54.1° | 60.0° |
| C22 | C23 | C24 | H31 | 173.2° | 60.0° |
| H26 | C22 | C23 | C24 | 64.1° | 60.0° |
| H26 | C22 | C23 | H28 | 175.2° | 180.0° |
| H26 | C22 | C23 | H29 | 56.5° | 60.0° |
| H27 | C22 | C23 | C24 | 55.1° | 60.0° |
| H27 | C22 | C23 | H28 | 65.5° | 60.0° |
| H27 | C22 | C23 | H29 | 175.7° | 180.0° |
| C24 | C23 | H28 | H29 | 118.1° | 120.1° |
| C23 | C24 | C25 | H30 | 120.5° | 120.0° |
| C23 | C24 | C25 | H31 | 120.5° | 120.0° |
| C23 | C24 | H30 | H31 | 118.6° | 120.0° |
| C23 | C24 | C25 | N5 | 161.9° | 179.9° |
| C23 | C24 | C25 | H32 | 41.2° | 60.0° |
| C23 | C24 | C25 | H33 | 77.4° | 60.0° |
| H28 | C23 | C24 | C25 | 173.0° | 60.1° |
| H28 | C23 | C24 | H30 | 66.6° | 179.9° |
| H28 | C23 | C24 | H31 | 52.5° | 60.0° |
| H29 | C23 | C24 | C25 | 54.2° | 60.0° |
| H29 | C23 | C24 | H30 | 174.7° | 60.0° |
| H29 | C23 | C24 | H31 | 66.2° | 179.9° |
| C25 | C24 | H30 | H31 | 118.5° | 120.0° |
| C24 | C25 | N5 | H32 | 120.7° | 120.0° |
| C24 | C25 | N5 | H33 | 120.8° | 120.0° |
| C24 | C25 | H32 | H33 | 117.7° | 120.0° |
| C24 | C25 | N5 | C26 | 162.8° | 66.1° |
| C24 | C25 | N5 | C27 | 73.7° | 170.0° |
| H30 | C24 | C25 | N5 | 77.6° | 60.0° |
| H30 | C24 | C25 | H32 | 161.6° | 180.0° |
| H30 | C24 | C25 | H33 | 43.1° | 60.0° |
| H31 | C24 | C25 | N5 | 41.4° | 60.0° |
| H31 | C24 | C25 | H32 | 79.3° | 60.0° |
| H31 | C24 | C25 | H33 | 162.2° | 180.0° |
| N5 | C25 | H32 | H33 | 117.7° | 120.0° |
| C25 | N5 | C26 | C27 | 124.2° | 123.9° |
| C25 | N5 | C26 | H34 | 180.0° | 60.0° |
| C25 | N5 | C26 | H35 | 60.0° | 180.0° |
| C25 | N5 | C26 | H36 | 60.0° | 60.0° |
| C25 | N5 | C27 | H37 | 180.0° | 60.0° |
| C25 | N5 | C27 | H38 | 60.0° | 180.0° |
| C25 | N5 | C27 | H39 | 60.0° | 59.9° |
| H32 | C25 | N5 | C26 | 42.0° | 54.0° |
| H32 | C25 | N5 | C27 | 165.6° | 69.9° |
| H33 | C25 | N5 | C26 | 76.5° | 173.9° |
| H33 | C25 | N5 | C27 | 47.1° | 50.0° |
| N5 | C26 | H34 | H35 | 120.0° | 120.0° |
| N5 | C26 | H34 | H36 | 120.0° | 120.0° |
| N5 | C26 | H35 | H36 | 120.0° | 120.0° |
| C26 | N5 | C27 | H37 | 56.1° | 176.1° |
| C26 | N5 | C27 | H38 | 64.0° | 56.1° |
| C26 | N5 | C27 | H39 | 176.0° | 64.0° |
| C27 | N5 | C26 | H34 | 55.8° | 64.0° |
| C27 | N5 | C26 | H35 | 175.9° | 56.1° |
| C27 | N5 | C26 | H36 | 64.1° | 176.0° |
| N5 | C27 | H37 | H38 | 120.0° | 120.0° |
| N5 | C27 | H37 | H39 | 120.0° | 120.0° |
| N5 | C27 | H38 | H39 | 120.0° | 120.0° |
| H34 | C26 | H35 | H36 | 120.0° | 120.1° |
| H37 | C27 | H38 | H39 | 120.0° | 120.0° |
| O4 | C28 | N6 | C29 | 9.7° | 0.0° |
| O4 | C28 | N6 | H40 | 170.3° | 179.9° |
| C30 | C31 | O5 | H44 | 120.6° | 119.7° |
| C30 | C31 | O5 | H45 | 120.6° | 119.7° |
| C31 | C30 | C29 | H42 | 120.4° | 119.7° |
| C31 | C30 | C29 | H43 | 120.4° | 119.8° |
| C30 | C31 | O5 | C32 | 55.9° | 49.2° |
| C31 | C30 | C29 | N6 | 134.7° | 168.2° |
| C31 | C30 | C29 | C37 | 16.6° | 48.1° |
| C31 | C30 | C29 | H41 | 104.8° | 71.9° |
| C31 | C30 | H42 | H43 | 118.7° | 120.6° |
| C30 | C31 | H44 | H45 | 118.1° | 120.5° |
| O5 | C31 | C30 | C29 | 49.7° | 64.7° |
| C31 | O5 | C32 | C37 | 27.3° | 17.1° |
| C31 | O5 | C32 | C33 | 149.9° | 162.9° |
| O5 | C31 | C30 | H42 | 170.2° | 55.0° |
| O5 | C31 | C30 | H43 | 70.7° | 175.5° |
| O5 | C31 | H44 | H45 | 118.1° | 120.6° |
| C30 | C29 | N6 | C37 | 123.5° | 120.2° |
| C30 | C29 | N6 | H41 | 120.1° | 119.9° |
| C30 | C29 | C37 | H41 | 121.3° | 120.0° |
| C30 | C29 | C37 | C32 | 10.6° | 17.7° |
| C30 | C29 | C37 | C36 | 170.1° | 162.4° |
| C30 | C29 | N6 | H40 | 62.8° | 25.2° |
| C29 | C30 | H42 | H43 | 118.7° | 120.5° |
| C29 | C30 | C31 | H44 | 170.3° | 175.5° |
| C29 | C30 | C31 | H45 | 70.9° | 55.0° |
| C30 | C29 | N6 | C28 | 117.2° | 154.8° |
| O5 | C32 | C37 | C29 | 6.2° | 0.3° |
| O5 | C32 | C37 | C33 | 177.0° | 180.0° |
| O5 | C32 | C37 | C36 | 174.5° | 179.7° |
| O5 | C32 | C33 | C34 | 174.7° | 179.8° |
| C32 | O5 | C31 | H44 | 176.5° | 168.9° |
| C32 | O5 | C31 | H45 | 64.7° | 70.5° |
| O5 | C32 | C33 | H46 | 5.3° | 0.3° |
| N6 | C29 | C37 | H41 | 117.0° | 120.0° |
| N6 | C29 | C37 | C32 | 111.1° | 137.7° |
| N6 | C29 | C37 | C36 | 68.2° | 42.3° |
| C29 | N6 | H40 | C28 | 180.0° | 180.0° |
| N6 | C29 | C30 | H42 | 104.9° | 48.4° |
| N6 | C29 | C30 | H43 | 14.2° | 72.1° |
| C29 | C37 | C32 | C36 | 179.4° | 180.0° |
| C29 | C37 | C32 | C33 | 176.8° | 179.7° |
| C29 | C37 | C36 | C35 | 178.5° | 179.8° |
| C37 | C29 | N6 | H40 | 60.7° | 95.0° |
| C37 | C29 | C30 | H42 | 137.1° | 71.6° |
| C37 | C29 | C30 | H43 | 103.8° | 167.9° |
| C29 | C37 | C36 | H49 | 1.5° | 0.2° |
| C37 | C29 | N6 | C28 | 119.3° | 85.0° |
| C37 | C32 | C33 | C34 | 2.5° | 0.2° |
| C32 | C37 | C36 | C35 | 0.8° | 0.2° |
| C32 | C37 | C29 | H41 | 131.9° | 102.3° |
| C37 | C32 | C33 | H46 | 177.5° | 179.8° |
| C32 | C37 | C36 | H49 | 179.2° | 179.8° |
| C33 | C32 | C37 | C36 | 2.6° | 0.2° |
| C32 | C33 | C34 | H46 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.7° | 0.0° |
| C32 | C33 | C34 | H47 | 179.3° | 180.0° |
| C37 | C36 | C35 | H49 | 180.0° | 180.0° |
| C37 | C36 | C35 | C34 | 0.9° | 0.0° |
| C36 | C37 | C29 | H41 | 48.8° | 77.7° |
| C37 | C36 | C35 | H48 | 179.0° | 179.9° |
| C33 | C34 | C35 | C36 | 1.0° | 0.1° |
| C33 | C34 | C35 | H47 | 180.0° | 179.9° |
| C33 | C34 | C35 | H48 | 179.0° | 179.8° |
| C36 | C35 | C34 | H48 | 180.0° | 179.9° |
| C36 | C35 | C34 | H47 | 179.0° | 179.9° |
| C35 | C34 | C33 | H46 | 179.3° | 179.9° |
| C34 | C35 | C36 | H49 | 179.1° | 180.0° |
| H40 | N6 | C29 | H41 | 177.1° | 145.0° |
| H41 | C29 | C30 | H42 | 15.7° | 168.4° |
| H41 | C29 | C30 | H43 | 134.8° | 47.9° |
| H41 | C29 | N6 | C28 | 2.9° | 34.9° |
| H42 | C30 | C31 | H44 | 69.2° | 64.8° |
| H42 | C30 | C31 | H45 | 49.5° | 174.7° |
| H43 | C30 | C31 | H44 | 49.9° | 55.8° |
| H43 | C30 | C31 | H45 | 168.7° | 64.7° |
| H46 | C33 | C34 | H47 | 0.7° | 0.0° |
| H47 | C34 | C35 | H48 | 1.0° | 0.2° |
| H48 | C35 | C36 | H49 | 1.0° | 0.1° |
