PRD_000457
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 0.00Å | |
| C1 | O2 | sing | 1.35Å | 0.00Å | |
| O2 | C2 | sing | 1.45Å | 0.00Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C3 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 0.00Å | |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 0.00Å | |
| C6 | C7 | sing | 1.38Å | 0.00Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 0.00Å | |
| C7 | C8 | doub | 1.38Å | 0.00Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 0.00Å | |
| C8 | H7 | sing | 1.08Å | 0.00Å | |
| 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 | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.21Å | 1.23Å | |
| C17 | N3 | sing | 1.35Å | 1.32Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | C18 | sing | 1.46Å | 1.46Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.21Å | 1.23Å | |
| C20 | O7 | sing | 1.43Å | 1.41Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| O7 | H27 | sing | 0.97Å | 0.95Å | |
| N5 | C21 | sing | 1.47Å | 1.46Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | O8 | doub | 1.21Å | 1.23Å | |
| C23 | O9 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| O9 | H31 | sing | 0.97Å | 0.95Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.09Å | 1.10Å | |
| N6 | C25 | sing | 1.46Å | 1.46Å | |
| N6 | H35 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | O10 | doub | 1.21Å | 1.23Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| N7 | C31 | sing | 1.47Å | 1.45Å | |
| N7 | H46 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C32 | O11 | doub | 1.21Å | 1.23Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C34 | H50 | sing | 1.09Å | 1.10Å | |
| C34 | H51 | sing | 1.09Å | 1.10Å | |
| C35 | O12 | doub | 1.21Å | 1.23Å | |
| C35 | N8 | sing | 1.35Å | 1.33Å | |
| N8 | H52 | sing | 0.97Å | 1.00Å | |
| N8 | H53 | sing | 0.97Å | 1.00Å | |
| C36 | CL1 | sing | 1.80Å | 113.10Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 119.50Å | |
| C32 | C36 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å | |
| C19 | N5 | sing | 1.35Å | 1.33Å | |
| C22 | N6 | sing | 1.35Å | 1.33Å | |
| C26 | N7 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 90.0° | 120.0° |
| O1 | C1 | N1 | 90.0° | 120.0° |
| C1 | O2 | C2 | 90.0° | 117.0° |
| O2 | C1 | N1 | 90.0° | 120.0° |
| O2 | C2 | C3 | 90.0° | 109.5° |
| O2 | C2 | H1 | 90.0° | 109.5° |
| O2 | C2 | H2 | 90.0° | 109.4° |
| C3 | C2 | H1 | 90.0° | 109.5° |
| C3 | C2 | H2 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 120.0° |
| C2 | C3 | C8 | 90.0° | 120.0° |
| H1 | C2 | H2 | 90.0° | 109.4° |
| C4 | C3 | C8 | 90.0° | 120.0° |
| C3 | C4 | C5 | 90.0° | 120.0° |
| C3 | C4 | H3 | 90.0° | 120.0° |
| C3 | C8 | C7 | 90.0° | 120.0° |
| C3 | C8 | H7 | 90.0° | 120.0° |
| C5 | C4 | H3 | 90.0° | 120.0° |
| C4 | C5 | C6 | 90.0° | 120.0° |
| C4 | C5 | H4 | 90.0° | 120.0° |
| C6 | C5 | H4 | 90.0° | 120.0° |
| C5 | C6 | C7 | 90.0° | 120.0° |
| C5 | C6 | H5 | 90.0° | 120.0° |
| C7 | C6 | H5 | 90.0° | 120.0° |
| C6 | C7 | C8 | 90.0° | 120.0° |
| C6 | C7 | H6 | 90.0° | 120.0° |
| C8 | C7 | H6 | 90.0° | 119.9° |
| C7 | C8 | H7 | 90.0° | 120.1° |
| C9 | N1 | H8 | 147.6° | 120.0° |
| N1 | C9 | C10 | 110.1° | 109.5° |
| N1 | C9 | C11 | 111.3° | 109.5° |
| N1 | C9 | H9 | 109.6° | 109.5° |
| C9 | N1 | C1 | 64.8° | 120.0° |
| H8 | N1 | C1 | 147.6° | 120.0° |
| C10 | C9 | C11 | 108.6° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.4° |
| C9 | C10 | O3 | 120.6° | 120.0° |
| C9 | C10 | N2 | 116.2° | 120.0° |
| C11 | C9 | H9 | 108.5° | 109.5° |
| C9 | C11 | C12 | 110.1° | 109.5° |
| C9 | C11 | C13 | 110.1° | 109.5° |
| C9 | C11 | H10 | 108.5° | 109.4° |
| O3 | C10 | N2 | 123.2° | 120.0° |
| C12 | C11 | C13 | 110.5° | 109.5° |
| C12 | C11 | H10 | 108.8° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H13 | 109.4° | 109.5° |
| C13 | C11 | H10 | 108.8° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H14 | C13 | H16 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.4° | 109.5° |
| C14 | N2 | H17 | 119.5° | 120.0° |
| N2 | C14 | C15 | 110.9° | 109.4° |
| N2 | C14 | C16 | 109.2° | 109.5° |
| N2 | C14 | H18 | 109.2° | 109.5° |
| C14 | N2 | C10 | 121.1° | 120.0° |
| H17 | N2 | C10 | 119.4° | 120.0° |
| C15 | C14 | C16 | 111.0° | 109.5° |
| C15 | C14 | H18 | 108.2° | 109.5° |
| C14 | C15 | O4 | 119.7° | 120.0° |
| C14 | C15 | N4 | 116.5° | 120.0° |
| C16 | C14 | H18 | 108.2° | 109.5° |
| C14 | C16 | C17 | 112.9° | 109.5° |
| C14 | C16 | H19 | 108.6° | 109.5° |
| C14 | C16 | H20 | 108.6° | 109.5° |
| O4 | C15 | N4 | 122.4° | 120.0° |
| C17 | C16 | H19 | 108.6° | 109.5° |
| C17 | C16 | H20 | 108.6° | 109.5° |
| C16 | C17 | O5 | 121.1° | 120.0° |
| C16 | C17 | N3 | 116.3° | 120.0° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| O5 | C17 | N3 | 122.6° | 120.0° |
| C17 | N3 | H21 | 120.0° | 119.9° |
| C17 | N3 | H22 | 120.0° | 120.0° |
| H21 | N3 | H22 | 120.0° | 120.1° |
| C18 | N4 | H23 | 119.0° | 120.0° |
| N4 | C18 | C19 | 112.7° | 109.5° |
| N4 | C18 | C20 | 110.5° | 109.5° |
| N4 | C18 | H24 | 108.7° | 109.5° |
| C18 | N4 | C15 | 122.0° | 120.0° |
| H23 | N4 | C15 | 119.0° | 120.0° |
| C19 | C18 | C20 | 109.0° | 109.4° |
| C19 | C18 | H24 | 108.0° | 109.4° |
| C18 | C19 | O6 | 120.3° | 120.0° |
| C18 | C19 | N5 | 115.1° | 120.0° |
| C20 | C18 | H24 | 107.9° | 109.5° |
| C18 | C20 | O7 | 111.6° | 109.5° |
| C18 | C20 | H25 | 109.0° | 109.5° |
| C18 | C20 | H26 | 108.9° | 109.5° |
| O6 | C19 | N5 | 122.8° | 120.0° |
| O7 | C20 | H25 | 108.9° | 109.5° |
| O7 | C20 | H26 | 109.0° | 109.4° |
| C20 | O7 | H27 | 109.5° | 114.0° |
| H25 | C20 | H26 | 109.5° | 109.5° |
| C21 | N5 | H28 | 119.0° | 120.0° |
| N5 | C21 | C22 | 110.0° | 109.5° |
| N5 | C21 | C23 | 111.3° | 109.5° |
| N5 | C21 | H29 | 109.9° | 109.4° |
| C21 | N5 | C19 | 122.0° | 120.0° |
| H28 | N5 | C19 | 119.0° | 120.0° |
| C22 | C21 | C23 | 107.8° | 109.5° |
| C22 | C21 | H29 | 109.0° | 109.5° |
| C21 | C22 | O8 | 120.1° | 120.0° |
| C21 | C22 | N6 | 116.4° | 120.0° |
| C23 | C21 | H29 | 108.8° | 109.5° |
| C21 | C23 | O9 | 109.7° | 109.5° |
| C21 | C23 | C24 | 110.3° | 109.5° |
| C21 | C23 | H30 | 108.7° | 109.4° |
| O8 | C22 | N6 | 123.1° | 120.0° |
| O9 | C23 | C24 | 109.2° | 109.5° |
| O9 | C23 | H30 | 110.1° | 109.5° |
| C23 | O9 | H31 | 109.5° | 114.0° |
| C24 | C23 | H30 | 108.8° | 109.5° |
| C23 | C24 | H32 | 109.5° | 109.5° |
| C23 | C24 | H33 | 109.4° | 109.4° |
| C23 | C24 | H34 | 109.5° | 109.5° |
| H32 | C24 | H33 | 109.5° | 109.5° |
| H32 | C24 | H34 | 109.5° | 109.5° |
| H33 | C24 | H34 | 109.5° | 109.4° |
| C25 | N6 | H35 | 119.2° | 120.0° |
| N6 | C25 | C26 | 110.7° | 109.4° |
| N6 | C25 | C27 | 111.0° | 109.5° |
| N6 | C25 | H36 | 109.2° | 109.5° |
| C25 | N6 | C22 | 121.7° | 120.0° |
| H35 | N6 | C22 | 119.1° | 120.0° |
| C26 | C25 | C27 | 109.1° | 109.5° |
| C26 | C25 | H36 | 108.4° | 109.4° |
| C25 | C26 | O10 | 120.8° | 120.1° |
| C25 | C26 | N7 | 114.9° | 120.0° |
| C27 | C25 | H36 | 108.3° | 109.5° |
| C25 | C27 | C28 | 118.0° | 109.5° |
| C25 | C27 | H37 | 107.3° | 109.5° |
| C25 | C27 | H38 | 107.3° | 109.5° |
| O10 | C26 | N7 | 122.3° | 120.0° |
| C28 | C27 | H37 | 107.3° | 109.5° |
| C28 | C27 | H38 | 107.3° | 109.4° |
| C27 | C28 | C29 | 108.2° | 109.4° |
| C27 | C28 | C30 | 110.7° | 109.5° |
| C27 | C28 | H39 | 109.2° | 109.5° |
| H37 | C27 | H38 | 109.5° | 109.5° |
| C29 | C28 | C30 | 110.4° | 109.5° |
| C29 | C28 | H39 | 109.2° | 109.5° |
| C28 | C29 | H40 | 109.5° | 109.5° |
| C28 | C29 | H41 | 109.5° | 109.4° |
| C28 | C29 | H42 | 109.5° | 109.5° |
| C30 | C28 | H39 | 109.2° | 109.4° |
| C28 | C30 | H43 | 109.5° | 109.5° |
| C28 | C30 | H44 | 109.5° | 109.5° |
| C28 | C30 | H45 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.4° | 109.5° |
| H40 | C29 | H42 | 109.5° | 109.5° |
| H41 | C29 | H42 | 109.5° | 109.5° |
| H43 | C30 | H44 | 109.4° | 109.5° |
| H43 | C30 | H45 | 109.5° | 109.4° |
| H44 | C30 | H45 | 109.5° | 109.4° |
| C31 | N7 | H46 | 119.5° | 120.0° |
| N7 | C31 | C32 | 107.7° | 109.5° |
| N7 | C31 | C33 | 110.0° | 109.5° |
| N7 | C31 | H47 | 110.4° | 109.5° |
| C31 | N7 | C26 | 121.1° | 120.0° |
| H46 | N7 | C26 | 119.5° | 120.1° |
| C32 | C31 | C33 | 110.2° | 109.5° |
| C32 | C31 | H47 | 109.4° | 109.5° |
| C31 | C32 | O11 | 121.1° | 120.0° |
| C31 | C32 | C36 | 113.3° | 120.0° |
| C33 | C31 | H47 | 109.2° | 109.5° |
| C31 | C33 | C34 | 113.7° | 109.5° |
| C31 | C33 | H48 | 108.4° | 109.5° |
| C31 | C33 | H49 | 108.4° | 109.4° |
| O11 | C32 | C36 | 121.4° | 119.9° |
| C34 | C33 | H48 | 108.4° | 109.5° |
| C34 | C33 | H49 | 108.4° | 109.5° |
| C33 | C34 | C35 | 112.4° | 109.5° |
| C33 | C34 | H50 | 108.8° | 109.4° |
| C33 | C34 | H51 | 108.8° | 109.5° |
| H48 | C33 | H49 | 109.5° | 109.5° |
| C35 | C34 | H50 | 108.7° | 109.5° |
| C35 | C34 | H51 | 108.7° | 109.5° |
| C34 | C35 | O12 | 120.9° | 120.0° |
| C34 | C35 | N8 | 116.3° | 120.0° |
| H50 | C34 | H51 | 109.5° | 109.5° |
| O12 | C35 | N8 | 122.8° | 120.0° |
| C35 | N8 | H52 | 120.0° | 119.9° |
| C35 | N8 | H53 | 120.0° | 120.0° |
| H52 | N8 | H53 | 120.0° | 120.1° |
| CL1 | C36 | H54 | 115.6° | 109.5° |
| CL1 | C36 | H55 | 115.6° | 109.5° |
| CL1 | C36 | C32 | 82.9° | 109.5° |
| H54 | C36 | H55 | 109.5° | 109.4° |
| H54 | C36 | C32 | 115.6° | 109.5° |
| H55 | C36 | C32 | 115.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 90.0° | 179.8° |
| O1 | C1 | O2 | C2 | 90.0° | 0.0° |
| O1 | C1 | N1 | C9 | 90.0° | 0.1° |
| O1 | C1 | N1 | H8 | 90.0° | 180.0° |
| C1 | O2 | C2 | C3 | 90.0° | 180.0° |
| C1 | O2 | C2 | H1 | 90.0° | 60.0° |
| C1 | O2 | C2 | H2 | 90.0° | 60.0° |
| O2 | C1 | N1 | C9 | 90.0° | 179.7° |
| O2 | C1 | N1 | H8 | 90.0° | 0.2° |
| O2 | C2 | C3 | H1 | 90.0° | 120.0° |
| O2 | C2 | C3 | H2 | 90.0° | 120.0° |
| O2 | C2 | H1 | H2 | 90.0° | 119.9° |
| O2 | C2 | C3 | C4 | 90.0° | 90.0° |
| O2 | C2 | C3 | C8 | 90.0° | 90.2° |
| C2 | O2 | C1 | N1 | 90.0° | 179.8° |
| C3 | C2 | H1 | H2 | 90.0° | 120.0° |
| C2 | C3 | C4 | C8 | 90.0° | 179.8° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C2 | C3 | C4 | H3 | 90.0° | 0.1° |
| C2 | C3 | C8 | C7 | 90.0° | 179.8° |
| C2 | C3 | C8 | H7 | 90.0° | 0.1° |
| H1 | C2 | C3 | C4 | 90.0° | 30.1° |
| H1 | C2 | C3 | C8 | 90.0° | 149.7° |
| H2 | C2 | C3 | C4 | 90.0° | 150.0° |
| H2 | C2 | C3 | C8 | 90.0° | 29.8° |
| C3 | C4 | C5 | H3 | 90.0° | 180.0° |
| C3 | C4 | C5 | C6 | 90.0° | 0.0° |
| C3 | C4 | C5 | H4 | 90.0° | 180.0° |
| C4 | C3 | C8 | C7 | 90.0° | 0.4° |
| C4 | C3 | C8 | H7 | 90.0° | 179.7° |
| C8 | C3 | C4 | C5 | 90.0° | 0.2° |
| C8 | C3 | C4 | H3 | 90.0° | 179.7° |
| C3 | C8 | C7 | C6 | 90.0° | 0.4° |
| C3 | C8 | C7 | H7 | 90.0° | 179.9° |
| C3 | C8 | C7 | H6 | 90.0° | 179.8° |
| C4 | C5 | C6 | H4 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 0.0° |
| C4 | C5 | C6 | H5 | 90.0° | 180.0° |
| H3 | C4 | C5 | C6 | 90.0° | 180.0° |
| H3 | C4 | C5 | H4 | 90.0° | 0.0° |
| C5 | C6 | C7 | H5 | 90.0° | 180.0° |
| C5 | C6 | C7 | C8 | 90.0° | 0.2° |
| C5 | C6 | C7 | H6 | 90.0° | 180.0° |
| H4 | C5 | C6 | C7 | 90.0° | 180.0° |
| H4 | C5 | C6 | H5 | 90.0° | 0.0° |
| C6 | C7 | C8 | H6 | 90.0° | 179.8° |
| C6 | C7 | C8 | H7 | 90.0° | 179.7° |
| H5 | C6 | C7 | C8 | 90.0° | 179.8° |
| H5 | C6 | C7 | H6 | 90.0° | 0.0° |
| H6 | C7 | C8 | H7 | 90.0° | 0.1° |
| C9 | N1 | H8 | C1 | 179.9° | 179.9° |
| N1 | C9 | C10 | C11 | 122.1° | 120.0° |
| N1 | C9 | C10 | H9 | 120.1° | 120.0° |
| N1 | C9 | C11 | H9 | 120.6° | 120.0° |
| N1 | C9 | C10 | O3 | 34.3° | 10.5° |
| N1 | C9 | C11 | C12 | 176.4° | 63.0° |
| N1 | C9 | C11 | C13 | 54.3° | 57.0° |
| N1 | C9 | C11 | H10 | 64.7° | 177.0° |
| N1 | C9 | C10 | N2 | 147.5° | 169.6° |
| H8 | N1 | C9 | C10 | 98.1° | 25.0° |
| H8 | N1 | C9 | C11 | 141.5° | 95.0° |
| H8 | N1 | C9 | H9 | 21.5° | 145.0° |
| C10 | C9 | C11 | H9 | 118.0° | 119.9° |
| C9 | C10 | O3 | N2 | 178.1° | 179.9° |
| C10 | C9 | C11 | C12 | 62.3° | 177.0° |
| C10 | C9 | C11 | C13 | 175.6° | 63.0° |
| C10 | C9 | C11 | H10 | 56.6° | 57.0° |
| C9 | C10 | N2 | C14 | 154.5° | 175.7° |
| C9 | C10 | N2 | H17 | 25.5° | 4.2° |
| C10 | C9 | N1 | C1 | 82.0° | 154.9° |
| C11 | C9 | C10 | O3 | 87.8° | 109.6° |
| C9 | C11 | C12 | C13 | 121.8° | 120.0° |
| C9 | C11 | C12 | H10 | 118.8° | 120.0° |
| C9 | C11 | C13 | H10 | 118.8° | 120.0° |
| C9 | C11 | C12 | H11 | 180.0° | 60.0° |
| C9 | C11 | C12 | H12 | 60.0° | 180.0° |
| C9 | C11 | C12 | H13 | 60.0° | 60.0° |
| C9 | C11 | C13 | H14 | 180.0° | 55.5° |
| C9 | C11 | C13 | H15 | 60.0° | 175.5° |
| C9 | C11 | C13 | H16 | 60.0° | 64.5° |
| C11 | C9 | N1 | C1 | 38.5° | 85.0° |
| C11 | C9 | C10 | N2 | 90.5° | 70.4° |
| H9 | C9 | C10 | O3 | 154.4° | 130.5° |
| H9 | C9 | C11 | C12 | 55.7° | 57.0° |
| H9 | C9 | C11 | C13 | 66.3° | 177.1° |
| H9 | C9 | C11 | H10 | 174.7° | 62.9° |
| H9 | C9 | N1 | C1 | 158.4° | 34.9° |
| H9 | C9 | C10 | N2 | 27.4° | 49.6° |
| O3 | C10 | N2 | C14 | 23.6° | 4.4° |
| O3 | C10 | N2 | H17 | 156.4° | 175.7° |
| C12 | C11 | C13 | H10 | 119.4° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 119.9° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 58.2° | 175.5° |
| C12 | C11 | C13 | H15 | 61.8° | 64.5° |
| C12 | C11 | C13 | H16 | 178.2° | 55.5° |
| C13 | C11 | C12 | H11 | 58.2° | 60.0° |
| C13 | C11 | C12 | H12 | 178.2° | 60.0° |
| C13 | C11 | C12 | H13 | 61.8° | 180.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.0° |
| C11 | C13 | H14 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H16 | 120.0° | 120.1° |
| H10 | C11 | C12 | H11 | 61.2° | 180.0° |
| H10 | C11 | C12 | H12 | 58.8° | 60.1° |
| H10 | C11 | C12 | H13 | 178.8° | 60.0° |
| H10 | C11 | C13 | H14 | 61.2° | 64.5° |
| H10 | C11 | C13 | H15 | 178.8° | 55.5° |
| H10 | C11 | C13 | H16 | 58.9° | 175.5° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H14 | C13 | H15 | H16 | 120.0° | 119.9° |
| C14 | N2 | H17 | C10 | 180.0° | 179.9° |
| N2 | C14 | C15 | C16 | 121.7° | 120.0° |
| N2 | C14 | C15 | H18 | 119.7° | 120.0° |
| N2 | C14 | C16 | H18 | 118.7° | 120.0° |
| N2 | C14 | C15 | O4 | 52.1° | 0.0° |
| N2 | C14 | C16 | C17 | 164.6° | 65.9° |
| N2 | C14 | C16 | H19 | 44.0° | 54.1° |
| N2 | C14 | C16 | H20 | 74.9° | 174.1° |
| N2 | C14 | C15 | N4 | 141.4° | 180.0° |
| H17 | N2 | C14 | C15 | 11.4° | 45.5° |
| H17 | N2 | C14 | C16 | 111.3° | 74.5° |
| H17 | N2 | C14 | H18 | 130.5° | 165.5° |
| C15 | C14 | C16 | H18 | 118.6° | 120.0° |
| C14 | C15 | O4 | N4 | 165.7° | 179.9° |
| C15 | C14 | C16 | C17 | 72.8° | 174.1° |
| C15 | C14 | C16 | H19 | 166.7° | 65.9° |
| C15 | C14 | C16 | H20 | 47.8° | 54.1° |
| C14 | C15 | N4 | C18 | 120.8° | 180.0° |
| C14 | C15 | N4 | H23 | 59.2° | 0.1° |
| C15 | C14 | N2 | C10 | 168.6° | 134.5° |
| C16 | C14 | C15 | O4 | 173.8° | 120.0° |
| C14 | C16 | C17 | H19 | 120.5° | 120.0° |
| C14 | C16 | C17 | H20 | 120.5° | 120.0° |
| C14 | C16 | H19 | H20 | 118.4° | 120.0° |
| C14 | C16 | C17 | O5 | 55.6° | 1.7° |
| C14 | C16 | C17 | N3 | 125.0° | 178.3° |
| C16 | C14 | N2 | C10 | 68.6° | 105.5° |
| C16 | C14 | C15 | N4 | 19.7° | 60.0° |
| H18 | C14 | C15 | O4 | 67.7° | 120.0° |
| H18 | C14 | C16 | C17 | 45.8° | 54.1° |
| H18 | C14 | C16 | H19 | 74.7° | 174.1° |
| H18 | C14 | C16 | H20 | 166.3° | 65.9° |
| H18 | C14 | N2 | C10 | 49.5° | 14.6° |
| H18 | C14 | C15 | N4 | 98.8° | 60.0° |
| O4 | C15 | N4 | C18 | 45.3° | 0.0° |
| O4 | C15 | N4 | H23 | 134.7° | 180.0° |
| C17 | C16 | H19 | H20 | 118.5° | 120.0° |
| C16 | C17 | O5 | N3 | 179.4° | 180.0° |
| C16 | C17 | N3 | H21 | 179.4° | 0.0° |
| C16 | C17 | N3 | H22 | 0.6° | 180.0° |
| H19 | C16 | C17 | O5 | 64.9° | 118.3° |
| H19 | C16 | C17 | N3 | 114.5° | 61.7° |
| H20 | C16 | C17 | O5 | 176.1° | 121.7° |
| H20 | C16 | C17 | N3 | 4.5° | 58.2° |
| O5 | C17 | N3 | H21 | 0.0° | 180.0° |
| O5 | C17 | N3 | H22 | 180.0° | 0.0° |
| C17 | N3 | H21 | H22 | 180.0° | 179.9° |
| C18 | N4 | H23 | C15 | 180.0° | 180.0° |
| N4 | C18 | C19 | C20 | 123.0° | 120.0° |
| N4 | C18 | C19 | H24 | 120.1° | 120.0° |
| N4 | C18 | C20 | H24 | 118.7° | 120.0° |
| N4 | C18 | C19 | O6 | 45.5° | 0.0° |
| N4 | C18 | C20 | O7 | 76.6° | 65.0° |
| N4 | C18 | C20 | H25 | 43.7° | 175.0° |
| N4 | C18 | C20 | H26 | 163.1° | 55.0° |
| N4 | C18 | C19 | N5 | 149.3° | 180.0° |
| H23 | N4 | C18 | C19 | 109.9° | 25.0° |
| H23 | N4 | C18 | C20 | 12.2° | 95.0° |
| H23 | N4 | C18 | H24 | 130.4° | 145.0° |
| C19 | C18 | C20 | H24 | 117.0° | 119.9° |
| C18 | C19 | O6 | N5 | 164.1° | 180.0° |
| C19 | C18 | C20 | O7 | 159.1° | 55.0° |
| C19 | C18 | C20 | H25 | 80.6° | 65.0° |
| C19 | C18 | C20 | H26 | 38.8° | 175.0° |
| C18 | C19 | N5 | C21 | 162.9° | 180.0° |
| C18 | C19 | N5 | H28 | 17.1° | 0.0° |
| C19 | C18 | N4 | C15 | 70.1° | 155.0° |
| C20 | C18 | C19 | O6 | 77.6° | 120.0° |
| C18 | C20 | O7 | H25 | 120.3° | 120.0° |
| C18 | C20 | O7 | H26 | 120.3° | 120.0° |
| C18 | C20 | H25 | H26 | 119.0° | 120.0° |
| C18 | C20 | O7 | H27 | 180.0° | 180.0° |
| C20 | C18 | N4 | C15 | 167.8° | 85.0° |
| C20 | C18 | C19 | N5 | 87.7° | 60.0° |
| H24 | C18 | C19 | O6 | 165.5° | 120.0° |
| H24 | C18 | C20 | O7 | 42.1° | 175.0° |
| H24 | C18 | C20 | H25 | 162.4° | 54.9° |
| H24 | C18 | C20 | H26 | 78.2° | 65.0° |
| H24 | C18 | N4 | C15 | 49.6° | 35.0° |
| H24 | C18 | C19 | N5 | 29.2° | 60.0° |
| O6 | C19 | N5 | C21 | 2.0° | 0.0° |
| O6 | C19 | N5 | H28 | 178.0° | 180.0° |
| O7 | C20 | H25 | H26 | 119.0° | 120.0° |
| H25 | C20 | O7 | H27 | 59.6° | 60.0° |
| H26 | C20 | O7 | H27 | 59.7° | 60.0° |
| C21 | N5 | H28 | C19 | 180.0° | 180.0° |
| N5 | C21 | C22 | C23 | 121.5° | 120.0° |
| N5 | C21 | C22 | H29 | 120.6° | 120.0° |
| N5 | C21 | C23 | H29 | 121.2° | 120.0° |
| N5 | C21 | C22 | O8 | 68.3° | 0.0° |
| N5 | C21 | C23 | O9 | 48.4° | 65.0° |
| N5 | C21 | C23 | C24 | 168.7° | 55.0° |
| N5 | C21 | C23 | H30 | 72.0° | 175.0° |
| N5 | C21 | C22 | N6 | 119.3° | 180.0° |
| H28 | N5 | C21 | C22 | 65.0° | 25.0° |
| H28 | N5 | C21 | C23 | 54.3° | 95.0° |
| H28 | N5 | C21 | H29 | 175.0° | 145.0° |
| C22 | C21 | C23 | H29 | 118.1° | 120.0° |
| C21 | C22 | O8 | N6 | 171.9° | 180.0° |
| C22 | C21 | C23 | O9 | 169.0° | 55.0° |
| C22 | C21 | C23 | C24 | 70.6° | 175.0° |
| C22 | C21 | C23 | H30 | 48.6° | 65.0° |
| C21 | C22 | N6 | C25 | 165.2° | 175.0° |
| C21 | C22 | N6 | H35 | 14.8° | 5.0° |
| C22 | C21 | N5 | C19 | 115.0° | 155.0° |
| C23 | C21 | C22 | O8 | 53.2° | 120.0° |
| C21 | C23 | O9 | C24 | 121.0° | 120.0° |
| C21 | C23 | O9 | H30 | 119.6° | 120.0° |
| C21 | C23 | C24 | H30 | 119.1° | 120.0° |
| C21 | C23 | O9 | H31 | 180.0° | 180.0° |
| C21 | C23 | C24 | H32 | 180.0° | 60.0° |
| C21 | C23 | C24 | H33 | 60.0° | 180.0° |
| C21 | C23 | C24 | H34 | 60.0° | 60.0° |
| C23 | C21 | N5 | C19 | 125.7° | 85.0° |
| C23 | C21 | C22 | N6 | 119.2° | 60.0° |
| H29 | C21 | C22 | O8 | 171.1° | 120.0° |
| H29 | C21 | C23 | O9 | 72.9° | 175.0° |
| H29 | C21 | C23 | C24 | 47.5° | 65.0° |
| H29 | C21 | C23 | H30 | 166.7° | 55.0° |
| H29 | C21 | N5 | C19 | 5.1° | 35.0° |
| H29 | C21 | C22 | N6 | 1.3° | 60.0° |
| O8 | C22 | N6 | C25 | 7.0° | 5.0° |
| O8 | C22 | N6 | H35 | 173.1° | 175.0° |
| O9 | C23 | C24 | H30 | 120.3° | 120.0° |
| O9 | C23 | C24 | H32 | 59.4° | 60.0° |
| O9 | C23 | C24 | H33 | 179.4° | 60.0° |
| O9 | C23 | C24 | H34 | 60.6° | 180.0° |
| C24 | C23 | O9 | H31 | 59.0° | 60.0° |
| C23 | C24 | H32 | H33 | 120.0° | 120.0° |
| C23 | C24 | H32 | H34 | 120.0° | 120.0° |
| C23 | C24 | H33 | H34 | 120.0° | 120.0° |
| H30 | C23 | O9 | H31 | 60.5° | 60.0° |
| H30 | C23 | C24 | H32 | 60.9° | 180.0° |
| H30 | C23 | C24 | H33 | 59.2° | 60.0° |
| H30 | C23 | C24 | H34 | 179.1° | 59.9° |
| H32 | C24 | H33 | H34 | 120.0° | 120.0° |
| C25 | N6 | H35 | C22 | 180.0° | 180.0° |
| N6 | C25 | C26 | C27 | 122.5° | 120.0° |
| N6 | C25 | C26 | H36 | 119.8° | 120.0° |
| N6 | C25 | C27 | H36 | 119.9° | 120.1° |
| N6 | C25 | C26 | O10 | 75.4° | 11.2° |
| N6 | C25 | C27 | C28 | 61.3° | 179.3° |
| N6 | C25 | C27 | H37 | 59.9° | 60.7° |
| N6 | C25 | C27 | H38 | 177.5° | 59.4° |
| N6 | C25 | C26 | N7 | 88.6° | 168.9° |
| H35 | N6 | C25 | C26 | 107.8° | 28.1° |
| H35 | N6 | C25 | C27 | 13.5° | 91.9° |
| H35 | N6 | C25 | H36 | 132.8° | 148.1° |
| C26 | C25 | C27 | H36 | 117.8° | 120.0° |
| C25 | C26 | O10 | N7 | 162.8° | 179.9° |
| C26 | C25 | C27 | C28 | 176.4° | 59.4° |
| C26 | C25 | C27 | H37 | 62.4° | 179.4° |
| C26 | C25 | C27 | H38 | 55.2° | 60.6° |
| C25 | C26 | N7 | C31 | 160.4° | 177.4° |
| C25 | C26 | N7 | H46 | 19.6° | 2.6° |
| C26 | C25 | N6 | C22 | 72.2° | 151.9° |
| C27 | C25 | C26 | O10 | 47.0° | 108.8° |
| C25 | C27 | C28 | H37 | 121.2° | 120.0° |
| C25 | C27 | C28 | H38 | 121.2° | 120.0° |
| C25 | C27 | H37 | H38 | 116.1° | 120.0° |
| C25 | C27 | C28 | C29 | 175.5° | 66.0° |
| C25 | C27 | C28 | C30 | 54.4° | 174.0° |
| C25 | C27 | C28 | H39 | 65.7° | 54.0° |
| C27 | C25 | N6 | C22 | 166.5° | 88.1° |
| C27 | C25 | C26 | N7 | 149.0° | 71.1° |
| H36 | C25 | C26 | O10 | 164.7° | 131.2° |
| H36 | C25 | C27 | C28 | 58.6° | 60.6° |
| H36 | C25 | C27 | H37 | 179.8° | 59.4° |
| H36 | C25 | C27 | H38 | 62.6° | 179.4° |
| H36 | C25 | N6 | C22 | 47.2° | 31.9° |
| H36 | C25 | C26 | N7 | 31.2° | 48.9° |
| O10 | C26 | N7 | C31 | 35.9° | 2.5° |
| O10 | C26 | N7 | H46 | 144.2° | 177.5° |
| C28 | C27 | H37 | H38 | 116.1° | 120.0° |
| C27 | C28 | C29 | C30 | 121.2° | 120.0° |
| C27 | C28 | C29 | H39 | 118.7° | 120.0° |
| C27 | C28 | C30 | H39 | 120.2° | 120.0° |
| C27 | C28 | C29 | H40 | 180.0° | 65.5° |
| C27 | C28 | C29 | H41 | 60.0° | 54.5° |
| C27 | C28 | C29 | H42 | 60.0° | 174.5° |
| C27 | C28 | C30 | H43 | 180.0° | 60.0° |
| C27 | C28 | C30 | H44 | 60.0° | 179.9° |
| C27 | C28 | C30 | H45 | 60.0° | 60.0° |
| H37 | C27 | C28 | C29 | 63.2° | 54.0° |
| H37 | C27 | C28 | C30 | 175.7° | 66.0° |
| H37 | C27 | C28 | H39 | 55.5° | 174.0° |
| H38 | C27 | C28 | C29 | 54.3° | 174.0° |
| H38 | C27 | C28 | C30 | 66.8° | 54.0° |
| H38 | C27 | C28 | H39 | 173.0° | 66.0° |
| C29 | C28 | C30 | H39 | 120.1° | 120.0° |
| C28 | C29 | H40 | H41 | 120.0° | 120.0° |
| C28 | C29 | H40 | H42 | 120.0° | 120.0° |
| C28 | C29 | H41 | H42 | 120.0° | 120.0° |
| C29 | C28 | C30 | H43 | 60.2° | 180.0° |
| C29 | C28 | C30 | H44 | 59.8° | 60.0° |
| C29 | C28 | C30 | H45 | 179.8° | 60.0° |
| C30 | C28 | C29 | H40 | 58.8° | 174.5° |
| C30 | C28 | C29 | H41 | 178.8° | 65.5° |
| C30 | C28 | C29 | H42 | 61.2° | 54.5° |
| C28 | C30 | H43 | H44 | 120.0° | 120.1° |
| C28 | C30 | H43 | H45 | 120.0° | 120.0° |
| C28 | C30 | H44 | H45 | 120.0° | 120.0° |
| H39 | C28 | C29 | H40 | 61.3° | 54.5° |
| H39 | C28 | C29 | H41 | 58.7° | 174.5° |
| H39 | C28 | C29 | H42 | 178.7° | 65.4° |
| H39 | C28 | C30 | H43 | 59.9° | 60.1° |
| H39 | C28 | C30 | H44 | 179.8° | 60.0° |
| H39 | C28 | C30 | H45 | 60.2° | 180.0° |
| H40 | C29 | H41 | H42 | 120.0° | 120.0° |
| H43 | C30 | H44 | H45 | 120.0° | 120.0° |
| C31 | N7 | H46 | C26 | 180.0° | 180.0° |
| N7 | C31 | C32 | C33 | 120.0° | 120.0° |
| N7 | C31 | C32 | H47 | 120.0° | 120.0° |
| N7 | C31 | C33 | H47 | 121.2° | 120.0° |
| N7 | C31 | C32 | O11 | 23.4° | 15.0° |
| N7 | C31 | C33 | C34 | 55.0° | 65.0° |
| N7 | C31 | C33 | H48 | 65.6° | 55.0° |
| N7 | C31 | C33 | H49 | 175.6° | 175.0° |
| N7 | C31 | C32 | C36 | 133.8° | 165.0° |
| H46 | N7 | C31 | C32 | 113.5° | 95.0° |
| H46 | N7 | C31 | C33 | 6.6° | 25.0° |
| H46 | N7 | C31 | H47 | 127.1° | 145.0° |
| C32 | C31 | C33 | H47 | 120.2° | 120.0° |
| C31 | C32 | O11 | C36 | 155.3° | 180.0° |
| C32 | C31 | C33 | C34 | 173.6° | 175.0° |
| C32 | C31 | C33 | H48 | 53.0° | 65.0° |
| C32 | C31 | C33 | H49 | 65.8° | 55.0° |
| C31 | C32 | C36 | CL1 | 91.6° | 180.0° |
| C31 | C32 | C36 | H54 | 23.5° | 60.0° |
| C31 | C32 | C36 | H55 | 153.4° | 60.0° |
| C32 | C31 | N7 | C26 | 66.5° | 85.0° |
| C33 | C31 | C32 | O11 | 96.6° | 105.0° |
| C31 | C33 | C34 | H48 | 120.6° | 120.0° |
| C31 | C33 | C34 | H49 | 120.6° | 120.0° |
| C31 | C33 | H48 | H49 | 118.1° | 120.0° |
| C31 | C33 | C34 | C35 | 176.6° | 180.0° |
| C31 | C33 | C34 | H50 | 63.0° | 60.0° |
| C31 | C33 | C34 | H51 | 56.2° | 60.0° |
| C33 | C31 | C32 | C36 | 106.3° | 75.0° |
| C33 | C31 | N7 | C26 | 173.4° | 155.0° |
| H47 | C31 | C32 | O11 | 143.3° | 135.0° |
| H47 | C31 | C33 | C34 | 66.2° | 55.0° |
| H47 | C31 | C33 | H48 | 173.2° | 175.1° |
| H47 | C31 | C33 | H49 | 54.4° | 65.0° |
| H47 | C31 | C32 | C36 | 13.8° | 45.0° |
| H47 | C31 | N7 | C26 | 52.9° | 35.0° |
| O11 | C32 | C36 | CL1 | 111.4° | 0.0° |
| O11 | C32 | C36 | H54 | 133.5° | 120.0° |
| O11 | C32 | C36 | H55 | 3.7° | 120.0° |
| C34 | C33 | H48 | H49 | 118.1° | 120.0° |
| C33 | C34 | C35 | H50 | 120.4° | 120.0° |
| C33 | C34 | C35 | H51 | 120.4° | 120.0° |
| C33 | C34 | H50 | H51 | 118.7° | 120.0° |
| C33 | C34 | C35 | O12 | 65.6° | 0.0° |
| C33 | C34 | C35 | N8 | 114.2° | 180.0° |
| H48 | C33 | C34 | C35 | 56.0° | 60.0° |
| H48 | C33 | C34 | H50 | 176.4° | 180.0° |
| H48 | C33 | C34 | H51 | 64.4° | 60.0° |
| H49 | C33 | C34 | C35 | 62.8° | 60.0° |
| H49 | C33 | C34 | H50 | 57.6° | 60.0° |
| H49 | C33 | C34 | H51 | 176.8° | 180.0° |
| C35 | C34 | H50 | H51 | 118.6° | 120.0° |
| C34 | C35 | O12 | N8 | 179.7° | 180.0° |
| C34 | C35 | N8 | H52 | 179.8° | 0.0° |
| C34 | C35 | N8 | H53 | 0.2° | 180.0° |
| H50 | C34 | C35 | O12 | 174.0° | 120.0° |
| H50 | C34 | C35 | N8 | 6.3° | 60.0° |
| H51 | C34 | C35 | O12 | 54.9° | 120.0° |
| H51 | C34 | C35 | N8 | 125.4° | 60.0° |
| O12 | C35 | N8 | H52 | 0.0° | 180.0° |
| O12 | C35 | N8 | H53 | 180.0° | 0.0° |
| C35 | N8 | H52 | H53 | 180.0° | 180.0° |
| CL1 | C36 | H54 | H55 | 132.7° | 120.0° |
| CL1 | C36 | H54 | C32 | 94.5° | 120.1° |
| CL1 | C36 | H55 | C32 | 94.5° | 120.1° |
| H54 | C36 | H55 | C32 | 132.7° | 120.0° |
