PRD_000321
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C4 | N2 | sing | 1.35Å | 1.32Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | C5 | sing | 1.47Å | 1.47Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.24Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C12 | O5 | sing | 1.43Å | 1.43Å | |
| C12 | O4 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| O4 | H30 | sing | 0.97Å | 0.95Å | |
| O5 | H31 | sing | 0.97Å | 0.95Å | |
| N5 | C12 | sing | 1.47Å | 1.47Å | |
| N5 | H32 | sing | 1.01Å | 1.00Å | |
| C17 | N5 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | O6 | doub | 1.21Å | 1.23Å | |
| C19 | C17 | sing | 1.53Å | 1.57Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| O7 | C19 | sing | 1.43Å | 1.43Å | |
| O7 | H35 | sing | 0.97Å | 0.95Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| N6 | C21 | sing | 1.47Å | 1.48Å | |
| N6 | H39 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | O8 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.21Å | |
| C25 | N7 | sing | 1.35Å | 1.37Å | |
| N7 | H45 | sing | 0.97Å | 1.00Å | |
| N7 | H46 | sing | 0.97Å | 1.00Å | |
| N8 | C26 | sing | 1.46Å | 1.46Å | |
| N8 | H47 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.57Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | O10 | doub | 1.21Å | 1.26Å | |
| C27 | O11 | sing | 1.34Å | 1.25Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | C31 | sing | 1.53Å | 1.51Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H56 | sing | 1.09Å | 1.10Å | |
| C31 | H57 | sing | 1.09Å | 1.10Å | |
| O11 | H58 | sing | 0.97Å | 0.95Å | |
| C6 | N4 | sing | 1.35Å | 1.36Å | |
| C18 | N6 | sing | 1.35Å | 1.37Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| C22 | N8 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 113.7° | 109.5° |
| N1 | C1 | C3 | 108.8° | 109.5° |
| N1 | C1 | H3 | 108.4° | 109.5° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | C3 | 110.8° | 109.5° |
| C2 | C1 | H3 | 107.6° | 109.4° |
| C1 | C2 | O1 | 129.3° | 120.0° |
| C1 | C2 | N3 | 112.8° | 120.0° |
| C3 | C1 | H3 | 107.5° | 109.4° |
| C1 | C3 | C4 | 115.2° | 109.5° |
| C1 | C3 | H4 | 108.0° | 109.5° |
| C1 | C3 | H5 | 108.0° | 109.4° |
| O1 | C2 | N3 | 118.0° | 120.0° |
| C4 | C3 | H4 | 108.0° | 109.5° |
| C4 | C3 | H5 | 108.0° | 109.5° |
| C3 | C4 | O2 | 119.0° | 120.0° |
| C3 | C4 | N2 | 119.4° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| O2 | C4 | N2 | 121.7° | 120.0° |
| C4 | N2 | H6 | 120.0° | 120.0° |
| C4 | N2 | H7 | 120.0° | 120.0° |
| H6 | N2 | H7 | 120.0° | 120.0° |
| C5 | N3 | H8 | 123.6° | 120.0° |
| N3 | C5 | C6 | 105.9° | 109.5° |
| N3 | C5 | C7 | 113.6° | 109.5° |
| N3 | C5 | H9 | 108.8° | 109.5° |
| C5 | N3 | C2 | 112.7° | 120.0° |
| H8 | N3 | C2 | 123.7° | 120.0° |
| C6 | C5 | C7 | 112.2° | 109.5° |
| C6 | C5 | H9 | 108.1° | 109.5° |
| C5 | C6 | O3 | 119.8° | 120.0° |
| C5 | C6 | N4 | 115.9° | 120.0° |
| C7 | C5 | H9 | 108.2° | 109.5° |
| C5 | C7 | C8 | 123.6° | 109.5° |
| C5 | C7 | H10 | 105.8° | 109.4° |
| C5 | C7 | H11 | 105.8° | 109.5° |
| O3 | C6 | N4 | 124.3° | 120.0° |
| C8 | C7 | H10 | 105.8° | 109.5° |
| C8 | C7 | H11 | 105.8° | 109.5° |
| C7 | C8 | C9 | 110.8° | 109.5° |
| C7 | C8 | C10 | 116.3° | 109.5° |
| C7 | C8 | H12 | 105.7° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| C9 | C8 | C10 | 112.2° | 109.5° |
| C9 | C8 | H12 | 105.4° | 109.4° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.4° | 109.5° |
| C8 | C9 | H15 | 109.5° | 109.5° |
| C10 | C8 | H12 | 105.5° | 109.5° |
| C8 | C10 | H16 | 109.5° | 109.5° |
| C8 | C10 | H17 | 109.5° | 109.5° |
| C8 | C10 | H18 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H16 | C10 | H17 | 109.4° | 109.4° |
| H16 | C10 | H18 | 109.5° | 109.4° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| C11 | N4 | H19 | 119.4° | 119.9° |
| N4 | C11 | C13 | 107.8° | 109.5° |
| N4 | C11 | H20 | 108.2° | 109.4° |
| N4 | C11 | C12 | 111.1° | 109.5° |
| C11 | N4 | C6 | 121.2° | 120.0° |
| H19 | N4 | C6 | 119.4° | 120.0° |
| C13 | C11 | H20 | 107.3° | 109.5° |
| C13 | C11 | C12 | 115.1° | 109.5° |
| C11 | C13 | C14 | 113.2° | 109.5° |
| C11 | C13 | H21 | 108.6° | 109.5° |
| C11 | C13 | H22 | 108.5° | 109.5° |
| H20 | C11 | C12 | 107.1° | 109.5° |
| C11 | C12 | O5 | 113.0° | 109.5° |
| C11 | C12 | O4 | 103.6° | 109.4° |
| C11 | C12 | N5 | 110.9° | 109.4° |
| O5 | C12 | O4 | 106.1° | 109.5° |
| C12 | O5 | H31 | 109.5° | 114.0° |
| O5 | C12 | N5 | 107.6° | 109.5° |
| C12 | O4 | H30 | 109.5° | 114.0° |
| O4 | C12 | N5 | 115.7° | 109.5° |
| C14 | C13 | H21 | 108.5° | 109.4° |
| C14 | C13 | H22 | 108.6° | 109.5° |
| C13 | C14 | C16 | 115.4° | 109.4° |
| C13 | C14 | H23 | 107.3° | 109.5° |
| C13 | C14 | C15 | 109.0° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| C16 | C14 | H23 | 107.6° | 109.5° |
| C16 | C14 | C15 | 109.8° | 109.5° |
| C14 | C16 | H27 | 109.5° | 109.4° |
| C14 | C16 | H28 | 109.5° | 109.5° |
| C14 | C16 | H29 | 109.5° | 109.5° |
| H23 | C14 | C15 | 107.4° | 109.5° |
| C14 | C15 | H24 | 109.5° | 109.5° |
| C14 | C15 | H25 | 109.5° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.5° |
| H24 | C15 | H25 | 109.4° | 109.4° |
| H24 | C15 | H26 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.5° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| H27 | C16 | H29 | 109.4° | 109.4° |
| H28 | C16 | H29 | 109.5° | 109.5° |
| C12 | N5 | H32 | 108.0° | 111.0° |
| C12 | N5 | C17 | 115.3° | 111.0° |
| H32 | N5 | C17 | 108.0° | 111.0° |
| N5 | C17 | C18 | 110.4° | 109.5° |
| N5 | C17 | H33 | 108.4° | 109.5° |
| N5 | C17 | C19 | 118.7° | 109.5° |
| C18 | C17 | H33 | 107.3° | 109.5° |
| C17 | C18 | O6 | 124.4° | 120.0° |
| C18 | C17 | C19 | 104.4° | 109.5° |
| C17 | C18 | N6 | 109.9° | 120.0° |
| H33 | C17 | C19 | 107.1° | 109.4° |
| O6 | C18 | N6 | 125.8° | 120.0° |
| C17 | C19 | H34 | 108.5° | 109.4° |
| C17 | C19 | O7 | 111.4° | 109.4° |
| C17 | C19 | C20 | 108.1° | 109.5° |
| H34 | C19 | O7 | 110.3° | 109.5° |
| H34 | C19 | C20 | 109.0° | 109.5° |
| C19 | O7 | H35 | 109.5° | 114.0° |
| O7 | C19 | C20 | 109.5° | 109.5° |
| C19 | C20 | H36 | 109.5° | 109.5° |
| C19 | C20 | H37 | 109.4° | 109.5° |
| C19 | C20 | H38 | 109.4° | 109.5° |
| H36 | C20 | H37 | 109.5° | 109.4° |
| H36 | C20 | H38 | 109.5° | 109.4° |
| H37 | C20 | H38 | 109.5° | 109.5° |
| C21 | N6 | H39 | 123.4° | 120.0° |
| N6 | C21 | C22 | 108.5° | 109.5° |
| N6 | C21 | C23 | 105.2° | 109.4° |
| N6 | C21 | H40 | 108.4° | 109.5° |
| C21 | N6 | C18 | 113.2° | 120.0° |
| H39 | N6 | C18 | 123.4° | 120.0° |
| C22 | C21 | C23 | 119.2° | 109.5° |
| C22 | C21 | H40 | 107.7° | 109.5° |
| C21 | C22 | O8 | 131.4° | 120.0° |
| C21 | C22 | N8 | 110.2° | 120.0° |
| C23 | C21 | H40 | 107.5° | 109.5° |
| C21 | C23 | C24 | 115.1° | 109.5° |
| C21 | C23 | H41 | 108.0° | 109.4° |
| C21 | C23 | H42 | 108.0° | 109.4° |
| O8 | C22 | N8 | 118.4° | 120.0° |
| C24 | C23 | H41 | 108.1° | 109.5° |
| C24 | C23 | H42 | 108.1° | 109.5° |
| C23 | C24 | C25 | 109.5° | 109.5° |
| C23 | C24 | H43 | 109.5° | 109.5° |
| C23 | C24 | H44 | 109.5° | 109.5° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| C25 | C24 | H43 | 109.5° | 109.5° |
| C25 | C24 | H44 | 109.5° | 109.5° |
| C24 | C25 | O9 | 118.7° | 120.0° |
| C24 | C25 | N7 | 112.8° | 120.0° |
| H43 | C24 | H44 | 109.4° | 109.4° |
| O9 | C25 | N7 | 128.6° | 120.0° |
| C25 | N7 | H45 | 120.0° | 120.0° |
| C25 | N7 | H46 | 120.0° | 120.0° |
| H45 | N7 | H46 | 120.0° | 120.0° |
| C26 | N8 | H47 | 118.6° | 120.1° |
| N8 | C26 | C27 | 103.0° | 109.5° |
| N8 | C26 | C28 | 113.6° | 109.5° |
| N8 | C26 | H48 | 108.7° | 109.5° |
| C26 | N8 | C22 | 122.8° | 120.0° |
| H47 | N8 | C22 | 118.6° | 120.0° |
| C27 | C26 | C28 | 116.1° | 109.4° |
| C27 | C26 | H48 | 107.3° | 109.4° |
| C26 | C27 | O10 | 121.1° | 120.0° |
| C26 | C27 | O11 | 110.1° | 120.0° |
| C28 | C26 | H48 | 107.8° | 109.5° |
| C26 | C28 | C29 | 114.5° | 109.5° |
| C26 | C28 | C30 | 112.7° | 109.5° |
| C26 | C28 | H49 | 106.9° | 109.4° |
| O10 | C27 | O11 | 128.8° | 120.0° |
| C27 | O11 | H58 | 109.5° | 117.0° |
| C29 | C28 | C30 | 108.6° | 109.5° |
| C29 | C28 | H49 | 106.9° | 109.5° |
| C28 | C29 | C31 | 114.5° | 109.5° |
| C28 | C29 | H50 | 108.2° | 109.4° |
| C28 | C29 | H51 | 108.2° | 109.5° |
| C30 | C28 | H49 | 106.8° | 109.5° |
| C28 | C30 | H52 | 109.5° | 109.5° |
| C28 | C30 | H53 | 109.5° | 109.5° |
| C28 | C30 | H54 | 109.5° | 109.5° |
| C31 | C29 | H50 | 108.2° | 109.5° |
| C31 | C29 | H51 | 108.2° | 109.5° |
| C29 | C31 | H55 | 109.5° | 109.5° |
| C29 | C31 | H56 | 109.5° | 109.4° |
| C29 | C31 | H57 | 109.5° | 109.5° |
| H50 | C29 | H51 | 109.5° | 109.5° |
| H52 | C30 | H53 | 109.5° | 109.5° |
| H52 | C30 | H54 | 109.5° | 109.4° |
| H53 | C30 | H54 | 109.4° | 109.4° |
| H55 | C31 | H56 | 109.5° | 109.4° |
| H55 | C31 | H57 | 109.5° | 109.5° |
| H56 | C31 | H57 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 122.9° | 120.0° |
| N1 | C1 | C2 | H3 | 120.0° | 120.0° |
| N1 | C1 | C3 | H3 | 117.1° | 120.1° |
| N1 | C1 | C2 | O1 | 26.9° | 20.0° |
| N1 | C1 | C3 | C4 | 130.4° | 65.0° |
| N1 | C1 | C3 | H4 | 9.5° | 55.0° |
| N1 | C1 | C3 | H5 | 108.8° | 175.0° |
| N1 | C1 | C2 | N3 | 153.0° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.1° |
| H1 | N1 | C1 | C3 | 56.1° | 59.9° |
| H1 | N1 | C1 | H3 | 60.5° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 176.1° | 64.0° |
| H2 | N1 | C1 | H3 | 59.5° | 56.0° |
| C2 | C1 | C3 | H3 | 117.2° | 119.9° |
| C1 | C2 | O1 | N3 | 179.9° | 180.0° |
| C2 | C1 | C3 | C4 | 104.0° | 175.0° |
| C2 | C1 | C3 | H4 | 135.2° | 65.0° |
| C2 | C1 | C3 | H5 | 16.9° | 55.0° |
| C1 | C2 | N3 | C5 | 145.3° | 180.0° |
| C1 | C2 | N3 | H8 | 34.7° | 0.0° |
| C3 | C1 | C2 | O1 | 96.0° | 100.0° |
| C1 | C3 | C4 | H4 | 120.8° | 120.0° |
| C1 | C3 | C4 | H5 | 120.9° | 120.0° |
| C1 | C3 | H4 | H5 | 117.4° | 120.0° |
| C1 | C3 | C4 | O2 | 76.8° | 0.0° |
| C1 | C3 | C4 | N2 | 103.2° | 180.0° |
| C3 | C1 | C2 | N3 | 84.1° | 80.0° |
| H3 | C1 | C2 | O1 | 146.9° | 140.1° |
| H3 | C1 | C3 | C4 | 13.2° | 55.0° |
| H3 | C1 | C3 | H4 | 107.6° | 175.0° |
| H3 | C1 | C3 | H5 | 134.1° | 65.0° |
| H3 | C1 | C2 | N3 | 33.0° | 40.0° |
| O1 | C2 | N3 | C5 | 34.6° | 0.0° |
| O1 | C2 | N3 | H8 | 145.4° | 180.0° |
| C4 | C3 | H4 | H5 | 117.4° | 120.0° |
| C3 | C4 | O2 | N2 | 180.0° | 179.9° |
| C3 | C4 | N2 | H6 | 180.0° | 0.1° |
| C3 | C4 | N2 | H7 | 0.1° | 180.0° |
| H4 | C3 | C4 | O2 | 162.3° | 120.1° |
| H4 | C3 | C4 | N2 | 17.6° | 60.0° |
| H5 | C3 | C4 | O2 | 44.0° | 119.9° |
| H5 | C3 | C4 | N2 | 135.9° | 60.0° |
| O2 | C4 | N2 | H6 | 0.0° | 180.0° |
| O2 | C4 | N2 | H7 | 180.0° | 0.1° |
| C4 | N2 | H6 | H7 | 180.0° | 179.9° |
| C5 | N3 | H8 | C2 | 180.0° | 180.0° |
| N3 | C5 | C6 | C7 | 124.4° | 120.0° |
| N3 | C5 | C6 | H9 | 116.4° | 120.0° |
| N3 | C5 | C7 | H9 | 120.9° | 120.0° |
| N3 | C5 | C6 | O3 | 82.3° | 0.0° |
| N3 | C5 | C7 | C8 | 97.5° | 65.0° |
| N3 | C5 | C7 | H10 | 24.4° | 55.0° |
| N3 | C5 | C7 | H11 | 140.5° | 174.9° |
| N3 | C5 | C6 | N4 | 97.7° | 180.0° |
| H8 | N3 | C5 | C6 | 27.2° | 24.9° |
| H8 | N3 | C5 | C7 | 96.3° | 95.1° |
| H8 | N3 | C5 | H9 | 143.2° | 145.0° |
| C6 | C5 | C7 | H9 | 119.1° | 120.0° |
| C5 | C6 | O3 | N4 | 179.9° | 180.0° |
| C6 | C5 | C7 | C8 | 142.4° | 175.0° |
| C6 | C5 | C7 | H10 | 95.6° | 65.0° |
| C6 | C5 | C7 | H11 | 20.5° | 55.0° |
| C5 | C6 | N4 | C11 | 164.0° | 180.0° |
| C5 | C6 | N4 | H19 | 16.0° | 0.0° |
| C6 | C5 | N3 | C2 | 152.7° | 155.0° |
| C7 | C5 | C6 | O3 | 42.2° | 120.0° |
| C5 | C7 | C8 | H10 | 121.9° | 120.0° |
| C5 | C7 | C8 | H11 | 121.9° | 120.0° |
| C5 | C7 | H10 | H11 | 113.6° | 120.0° |
| C5 | C7 | C8 | C9 | 97.6° | 175.0° |
| C5 | C7 | C8 | C10 | 32.0° | 65.0° |
| C5 | C7 | C8 | H12 | 148.7° | 55.0° |
| C7 | C5 | C6 | N4 | 137.9° | 60.0° |
| C7 | C5 | N3 | C2 | 83.7° | 85.0° |
| H9 | C5 | C6 | O3 | 161.3° | 120.0° |
| H9 | C5 | C7 | C8 | 23.4° | 55.0° |
| H9 | C5 | C7 | H10 | 145.3° | 175.0° |
| H9 | C5 | C7 | H11 | 98.6° | 65.0° |
| H9 | C5 | C6 | N4 | 18.8° | 60.0° |
| H9 | C5 | N3 | C2 | 36.8° | 35.0° |
| O3 | C6 | N4 | C11 | 15.9° | 0.0° |
| O3 | C6 | N4 | H19 | 164.1° | 180.0° |
| C8 | C7 | H10 | H11 | 113.6° | 120.0° |
| C7 | C8 | C9 | C10 | 131.8° | 120.0° |
| C7 | C8 | C9 | H12 | 113.9° | 120.0° |
| C7 | C8 | C10 | H12 | 116.8° | 120.1° |
| C7 | C8 | C9 | H13 | 180.0° | 60.0° |
| C7 | C8 | C9 | H14 | 60.0° | 180.0° |
| C7 | C8 | C9 | H15 | 60.0° | 60.0° |
| C7 | C8 | C10 | H16 | 180.0° | 60.0° |
| C7 | C8 | C10 | H17 | 60.0° | 180.0° |
| C7 | C8 | C10 | H18 | 60.0° | 60.0° |
| H10 | C7 | C8 | C9 | 140.5° | 55.0° |
| H10 | C7 | C8 | C10 | 89.9° | 175.0° |
| H10 | C7 | C8 | H12 | 26.8° | 64.9° |
| H11 | C7 | C8 | C9 | 24.3° | 65.0° |
| H11 | C7 | C8 | C10 | 153.9° | 55.0° |
| H11 | C7 | C8 | H12 | 89.3° | 175.1° |
| C9 | C8 | C10 | H12 | 114.3° | 119.9° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H15 | 120.0° | 120.0° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C9 | C8 | C10 | H16 | 51.0° | 180.0° |
| C9 | C8 | C10 | H17 | 69.0° | 60.0° |
| C9 | C8 | C10 | H18 | 171.1° | 60.0° |
| C10 | C8 | C9 | H13 | 48.2° | 60.0° |
| C10 | C8 | C9 | H14 | 168.2° | 60.0° |
| C10 | C8 | C9 | H15 | 71.8° | 180.0° |
| C8 | C10 | H16 | H17 | 120.0° | 120.0° |
| C8 | C10 | H16 | H18 | 120.0° | 120.1° |
| C8 | C10 | H17 | H18 | 120.0° | 120.1° |
| H12 | C8 | C9 | H13 | 66.1° | 180.0° |
| H12 | C8 | C9 | H14 | 53.8° | 60.0° |
| H12 | C8 | C9 | H15 | 173.9° | 60.0° |
| H12 | C8 | C10 | H16 | 63.2° | 60.0° |
| H12 | C8 | C10 | H17 | 176.8° | 59.9° |
| H12 | C8 | C10 | H18 | 56.8° | 180.0° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
| H16 | C10 | H17 | H18 | 120.0° | 119.9° |
| C11 | N4 | H19 | C6 | 180.0° | 179.9° |
| N4 | C11 | C13 | H20 | 116.3° | 119.9° |
| N4 | C11 | C13 | C12 | 124.6° | 120.0° |
| N4 | C11 | H20 | C12 | 119.9° | 120.0° |
| N4 | C11 | C12 | O5 | 55.1° | 60.0° |
| N4 | C11 | C12 | O4 | 169.4° | 60.1° |
| N4 | C11 | C13 | C14 | 78.9° | 64.9° |
| N4 | C11 | C13 | H21 | 41.7° | 55.0° |
| N4 | C11 | C13 | H22 | 160.6° | 175.0° |
| N4 | C11 | C12 | N5 | 65.8° | 180.0° |
| H19 | N4 | C11 | C13 | 53.7° | 95.0° |
| H19 | N4 | C11 | H20 | 169.4° | 145.0° |
| H19 | N4 | C11 | C12 | 73.2° | 25.1° |
| C13 | C11 | H20 | C12 | 124.1° | 120.0° |
| C13 | C11 | C12 | O5 | 67.8° | 180.0° |
| C13 | C11 | C12 | O4 | 46.6° | 60.0° |
| C11 | C13 | C14 | H21 | 120.6° | 120.0° |
| C11 | C13 | C14 | H22 | 120.5° | 120.0° |
| C11 | C13 | H21 | H22 | 118.3° | 120.0° |
| C11 | C13 | C14 | C16 | 110.5° | 65.0° |
| C11 | C13 | C14 | H23 | 129.6° | 55.0° |
| C11 | C13 | C14 | C15 | 13.6° | 175.0° |
| C13 | C11 | C12 | N5 | 171.3° | 60.0° |
| C13 | C11 | N4 | C6 | 126.2° | 84.9° |
| H20 | C11 | C12 | O5 | 173.1° | 59.9° |
| H20 | C11 | C12 | O4 | 72.6° | 180.0° |
| H20 | C11 | C13 | C14 | 37.4° | 55.0° |
| H20 | C11 | C13 | H21 | 157.9° | 175.0° |
| H20 | C11 | C13 | H22 | 83.2° | 65.0° |
| H20 | C11 | C12 | N5 | 52.1° | 60.0° |
| H20 | C11 | N4 | C6 | 10.5° | 35.0° |
| C11 | C12 | O5 | O4 | 112.9° | 120.0° |
| C11 | C12 | O5 | N5 | 122.8° | 119.9° |
| C11 | C12 | O4 | N5 | 121.6° | 119.9° |
| C12 | C11 | C13 | C14 | 156.5° | 175.0° |
| C12 | C11 | C13 | H21 | 83.0° | 65.0° |
| C12 | C11 | C13 | H22 | 36.0° | 55.0° |
| C11 | C12 | O4 | H30 | 180.0° | 60.0° |
| C11 | C12 | O5 | H31 | 180.0° | 55.1° |
| C11 | C12 | N5 | H32 | 90.9° | 50.6° |
| C11 | C12 | N5 | C17 | 148.2° | 174.6° |
| C12 | C11 | N4 | C6 | 106.8° | 155.0° |
| O5 | C12 | O4 | N5 | 119.2° | 120.0° |
| O5 | C12 | O4 | H30 | 60.8° | 180.0° |
| O5 | C12 | N5 | H32 | 33.2° | 69.3° |
| O5 | C12 | N5 | C17 | 87.7° | 54.6° |
| O4 | C12 | O5 | H31 | 67.1° | 175.1° |
| O4 | C12 | N5 | H32 | 151.5° | 170.6° |
| O4 | C12 | N5 | C17 | 30.6° | 65.4° |
| C14 | C13 | H21 | H22 | 118.3° | 120.0° |
| C13 | C14 | C16 | H23 | 119.7° | 120.0° |
| C13 | C14 | C16 | C15 | 123.7° | 120.0° |
| C13 | C14 | H23 | C15 | 117.1° | 120.0° |
| C13 | C14 | C15 | H24 | 180.0° | 60.0° |
| C13 | C14 | C15 | H25 | 60.0° | 180.0° |
| C13 | C14 | C15 | H26 | 60.0° | 60.0° |
| C13 | C14 | C16 | H27 | 180.0° | 180.0° |
| C13 | C14 | C16 | H28 | 60.0° | 60.0° |
| C13 | C14 | C16 | H29 | 60.0° | 60.0° |
| H21 | C13 | C14 | C16 | 10.0° | 175.0° |
| H21 | C13 | C14 | H23 | 109.8° | 65.0° |
| H21 | C13 | C14 | C15 | 134.1° | 55.0° |
| H22 | C13 | C14 | C16 | 128.9° | 55.1° |
| H22 | C13 | C14 | H23 | 9.1° | 175.0° |
| H22 | C13 | C14 | C15 | 107.0° | 65.0° |
| C16 | C14 | H23 | C15 | 118.2° | 120.0° |
| C16 | C14 | C15 | H24 | 52.7° | 60.0° |
| C16 | C14 | C15 | H25 | 172.6° | 60.0° |
| C16 | C14 | C15 | H26 | 67.4° | 180.0° |
| C14 | C16 | H27 | H28 | 120.0° | 120.0° |
| C14 | C16 | H27 | H29 | 120.0° | 120.0° |
| C14 | C16 | H28 | H29 | 120.0° | 120.1° |
| H23 | C14 | C15 | H24 | 64.0° | 180.0° |
| H23 | C14 | C15 | H25 | 55.9° | 60.0° |
| H23 | C14 | C15 | H26 | 176.0° | 60.0° |
| H23 | C14 | C16 | H27 | 60.3° | 60.0° |
| H23 | C14 | C16 | H28 | 179.7° | 180.0° |
| H23 | C14 | C16 | H29 | 59.7° | 59.9° |
| C14 | C15 | H24 | H25 | 120.0° | 120.0° |
| C14 | C15 | H24 | H26 | 120.0° | 120.0° |
| C14 | C15 | H25 | H26 | 120.0° | 120.0° |
| C15 | C14 | C16 | H27 | 56.3° | 60.0° |
| C15 | C14 | C16 | H28 | 63.7° | 60.0° |
| C15 | C14 | C16 | H29 | 176.3° | 180.0° |
| H24 | C15 | H25 | H26 | 120.0° | 120.0° |
| H27 | C16 | H28 | H29 | 120.0° | 120.0° |
| H30 | O4 | C12 | N5 | 58.4° | 60.0° |
| H31 | O5 | C12 | N5 | 57.2° | 64.8° |
| C12 | N5 | H32 | C17 | 125.3° | 124.0° |
| C12 | N5 | C17 | C18 | 72.1° | 94.9° |
| C12 | N5 | C17 | H33 | 45.2° | 25.1° |
| C12 | N5 | C17 | C19 | 167.6° | 145.0° |
| H32 | N5 | C17 | C18 | 167.1° | 141.1° |
| H32 | N5 | C17 | H33 | 75.6° | 98.9° |
| H32 | N5 | C17 | C19 | 46.7° | 21.1° |
| N5 | C17 | C18 | H33 | 117.9° | 120.0° |
| N5 | C17 | C18 | C19 | 128.6° | 120.0° |
| N5 | C17 | H33 | C19 | 129.1° | 119.9° |
| N5 | C17 | C18 | O6 | 39.6° | 14.0° |
| N5 | C17 | C19 | H34 | 161.1° | 179.6° |
| N5 | C17 | C19 | O7 | 39.5° | 59.6° |
| N5 | C17 | C19 | C20 | 80.8° | 60.3° |
| N5 | C17 | C18 | N6 | 140.3° | 165.9° |
| C18 | C17 | H33 | C19 | 111.6° | 120.0° |
| C17 | C18 | O6 | N6 | 179.9° | 180.0° |
| C18 | C17 | C19 | H34 | 37.6° | 59.6° |
| C18 | C17 | C19 | O7 | 84.0° | 60.4° |
| C18 | C17 | C19 | C20 | 155.7° | 179.6° |
| C17 | C18 | N6 | C21 | 157.3° | 174.6° |
| C17 | C18 | N6 | H39 | 22.7° | 5.4° |
| H33 | C17 | C18 | O6 | 157.6° | 134.1° |
| H33 | C17 | C19 | H34 | 75.9° | 60.4° |
| H33 | C17 | C19 | O7 | 162.5° | 179.6° |
| H33 | C17 | C19 | C20 | 42.2° | 59.6° |
| H33 | C17 | C18 | N6 | 22.3° | 45.9° |
| O6 | C18 | C17 | C19 | 89.0° | 106.0° |
| O6 | C18 | N6 | C21 | 22.8° | 5.4° |
| O6 | C18 | N6 | H39 | 157.2° | 174.6° |
| C17 | C19 | H34 | O7 | 122.2° | 120.0° |
| C17 | C19 | H34 | C20 | 117.5° | 120.0° |
| C17 | C19 | O7 | C20 | 119.5° | 120.0° |
| C17 | C19 | O7 | H35 | 180.0° | 65.7° |
| C17 | C19 | C20 | H36 | 180.0° | 66.0° |
| C17 | C19 | C20 | H37 | 60.0° | 174.0° |
| C17 | C19 | C20 | H38 | 60.0° | 54.0° |
| C19 | C17 | C18 | N6 | 91.1° | 74.1° |
| H34 | C19 | O7 | C20 | 120.0° | 120.1° |
| H34 | C19 | O7 | H35 | 59.5° | 54.2° |
| H34 | C19 | C20 | H36 | 62.3° | 174.0° |
| H34 | C19 | C20 | H37 | 57.8° | 54.0° |
| H34 | C19 | C20 | H38 | 177.7° | 66.0° |
| O7 | C19 | C20 | H36 | 58.5° | 53.9° |
| O7 | C19 | C20 | H37 | 178.6° | 66.1° |
| O7 | C19 | C20 | H38 | 61.5° | 173.9° |
| H35 | O7 | C19 | C20 | 60.5° | 174.3° |
| C19 | C20 | H36 | H37 | 120.0° | 120.0° |
| C19 | C20 | H36 | H38 | 120.0° | 120.0° |
| C19 | C20 | H37 | H38 | 119.9° | 120.1° |
| H36 | C20 | H37 | H38 | 120.0° | 119.9° |
| C21 | N6 | H39 | C18 | 180.0° | 180.0° |
| N6 | C21 | C22 | C23 | 120.2° | 120.0° |
| N6 | C21 | C22 | H40 | 117.1° | 120.0° |
| N6 | C21 | C23 | H40 | 115.3° | 120.0° |
| N6 | C21 | C22 | O8 | 37.6° | 0.1° |
| N6 | C21 | C23 | C24 | 154.0° | 65.0° |
| N6 | C21 | C23 | H41 | 85.2° | 55.0° |
| N6 | C21 | C23 | H42 | 33.1° | 175.0° |
| N6 | C21 | C22 | N8 | 142.4° | 180.0° |
| H39 | N6 | C21 | C22 | 29.1° | 25.0° |
| H39 | N6 | C21 | C23 | 99.5° | 95.0° |
| H39 | N6 | C21 | H40 | 145.8° | 145.1° |
| C22 | C21 | C23 | H40 | 122.8° | 120.0° |
| C21 | C22 | O8 | N8 | 180.0° | 179.9° |
| C22 | C21 | C23 | C24 | 32.1° | 175.0° |
| C22 | C21 | C23 | H41 | 152.9° | 65.0° |
| C22 | C21 | C23 | H42 | 88.8° | 55.0° |
| C21 | C22 | N8 | C26 | 171.1° | 180.0° |
| C21 | C22 | N8 | H47 | 8.9° | 0.1° |
| C22 | C21 | N6 | C18 | 151.0° | 155.0° |
| C23 | C21 | C22 | O8 | 82.6° | 120.0° |
| C21 | C23 | C24 | H41 | 120.8° | 120.0° |
| C21 | C23 | C24 | H42 | 120.8° | 120.0° |
| C21 | C23 | H41 | H42 | 117.4° | 119.9° |
| C21 | C23 | C24 | C25 | 88.4° | 180.0° |
| C21 | C23 | C24 | H43 | 31.7° | 60.0° |
| C21 | C23 | C24 | H44 | 151.6° | 60.0° |
| C23 | C21 | N6 | C18 | 80.5° | 85.0° |
| C23 | C21 | C22 | N8 | 97.4° | 60.0° |
| H40 | C21 | C22 | O8 | 154.7° | 120.0° |
| H40 | C21 | C23 | C24 | 90.7° | 54.9° |
| H40 | C21 | C23 | H41 | 30.1° | 175.0° |
| H40 | C21 | C23 | H42 | 148.5° | 65.1° |
| H40 | C21 | N6 | C18 | 34.2° | 35.0° |
| H40 | C21 | C22 | N8 | 25.3° | 60.0° |
| O8 | C22 | N8 | C26 | 8.9° | 0.1° |
| O8 | C22 | N8 | H47 | 171.1° | 180.0° |
| C24 | C23 | H41 | H42 | 117.5° | 120.0° |
| C23 | C24 | C25 | H43 | 120.0° | 120.0° |
| C23 | C24 | C25 | H44 | 120.0° | 120.0° |
| C23 | C24 | H43 | H44 | 120.0° | 120.0° |
| C23 | C24 | C25 | O9 | 92.5° | 0.0° |
| C23 | C24 | C25 | N7 | 87.5° | 180.0° |
| H41 | C23 | C24 | C25 | 150.8° | 60.0° |
| H41 | C23 | C24 | H43 | 89.1° | 180.0° |
| H41 | C23 | C24 | H44 | 30.8° | 60.0° |
| H42 | C23 | C24 | C25 | 32.5° | 60.0° |
| H42 | C23 | C24 | H43 | 152.5° | 60.0° |
| H42 | C23 | C24 | H44 | 87.6° | 179.9° |
| C25 | C24 | H43 | H44 | 120.0° | 120.0° |
| C24 | C25 | O9 | N7 | 180.0° | 180.0° |
| C24 | C25 | N7 | H45 | 180.0° | 0.1° |
| C24 | C25 | N7 | H46 | 0.0° | 179.9° |
| H43 | C24 | C25 | O9 | 27.5° | 120.0° |
| H43 | C24 | C25 | N7 | 152.5° | 60.0° |
| H44 | C24 | C25 | O9 | 147.5° | 120.0° |
| H44 | C24 | C25 | N7 | 32.5° | 60.0° |
| O9 | C25 | N7 | H45 | 0.0° | 179.9° |
| O9 | C25 | N7 | H46 | 180.0° | 0.1° |
| C25 | N7 | H45 | H46 | 180.0° | 179.9° |
| C26 | N8 | H47 | C22 | 180.0° | 180.0° |
| N8 | C26 | C27 | C28 | 124.7° | 120.0° |
| N8 | C26 | C27 | H48 | 114.6° | 120.1° |
| N8 | C26 | C28 | H48 | 120.5° | 120.1° |
| N8 | C26 | C27 | O10 | 142.4° | 0.0° |
| N8 | C26 | C27 | O11 | 37.5° | 180.0° |
| N8 | C26 | C28 | C29 | 49.8° | 175.0° |
| N8 | C26 | C28 | C30 | 75.0° | 65.0° |
| N8 | C26 | C28 | H49 | 167.9° | 55.0° |
| H47 | N8 | C26 | C27 | 48.3° | 95.0° |
| H47 | N8 | C26 | C28 | 78.1° | 25.0° |
| H47 | N8 | C26 | H48 | 161.9° | 145.0° |
| C27 | C26 | C28 | H48 | 120.4° | 119.9° |
| C26 | C27 | O10 | O11 | 179.9° | 179.9° |
| C27 | C26 | C28 | C29 | 69.3° | 65.0° |
| C27 | C26 | C28 | C30 | 165.9° | 55.0° |
| C27 | C26 | C28 | H49 | 48.8° | 175.0° |
| C26 | C27 | O11 | H58 | 179.9° | 180.0° |
| C27 | C26 | N8 | C22 | 131.8° | 85.0° |
| C28 | C26 | C27 | O10 | 92.9° | 120.0° |
| C28 | C26 | C27 | O11 | 87.2° | 60.0° |
| C26 | C28 | C29 | C30 | 126.9° | 120.0° |
| C26 | C28 | C29 | H49 | 118.1° | 120.0° |
| C26 | C28 | C30 | H49 | 117.1° | 119.9° |
| C26 | C28 | C29 | C31 | 80.7° | 175.0° |
| C26 | C28 | C29 | H50 | 158.5° | 65.0° |
| C26 | C28 | C29 | H51 | 40.0° | 55.0° |
| C26 | C28 | C30 | H52 | 180.0° | 180.0° |
| C26 | C28 | C30 | H53 | 60.0° | 60.0° |
| C26 | C28 | C30 | H54 | 60.0° | 60.1° |
| C28 | C26 | N8 | C22 | 101.9° | 155.0° |
| H48 | C26 | C27 | O10 | 27.8° | 120.0° |
| H48 | C26 | C27 | O11 | 152.2° | 59.9° |
| H48 | C26 | C28 | C29 | 170.4° | 54.9° |
| H48 | C26 | C28 | C30 | 45.6° | 174.9° |
| H48 | C26 | C28 | H49 | 71.5° | 65.1° |
| H48 | C26 | N8 | C22 | 18.2° | 35.0° |
| O10 | C27 | O11 | H58 | 0.0° | 0.1° |
| C29 | C28 | C30 | H49 | 115.0° | 120.0° |
| C28 | C29 | C31 | H50 | 120.7° | 119.9° |
| C28 | C29 | C31 | H51 | 120.7° | 120.0° |
| C28 | C29 | H50 | H51 | 117.7° | 120.0° |
| C29 | C28 | C30 | H52 | 52.1° | 60.0° |
| C29 | C28 | C30 | H53 | 172.1° | 180.0° |
| C29 | C28 | C30 | H54 | 68.0° | 60.0° |
| C28 | C29 | C31 | H55 | 180.0° | 180.0° |
| C28 | C29 | C31 | H56 | 60.0° | 60.0° |
| C28 | C29 | C31 | H57 | 60.0° | 59.9° |
| C30 | C28 | C29 | C31 | 152.3° | 65.0° |
| C30 | C28 | C29 | H50 | 31.6° | 55.0° |
| C30 | C28 | C29 | H51 | 86.9° | 175.0° |
| C28 | C30 | H52 | H53 | 120.0° | 120.1° |
| C28 | C30 | H52 | H54 | 120.0° | 120.0° |
| C28 | C30 | H53 | H54 | 120.0° | 120.0° |
| H49 | C28 | C29 | C31 | 37.4° | 55.1° |
| H49 | C28 | C29 | H50 | 83.3° | 175.0° |
| H49 | C28 | C29 | H51 | 158.1° | 65.0° |
| H49 | C28 | C30 | H52 | 62.9° | 60.0° |
| H49 | C28 | C30 | H53 | 57.1° | 60.0° |
| H49 | C28 | C30 | H54 | 177.1° | 180.0° |
| C31 | C29 | H50 | H51 | 117.7° | 120.1° |
| C29 | C31 | H55 | H56 | 120.0° | 120.0° |
| C29 | C31 | H55 | H57 | 120.0° | 120.1° |
| C29 | C31 | H56 | H57 | 120.0° | 120.0° |
| H50 | C29 | C31 | H55 | 59.3° | 60.1° |
| H50 | C29 | C31 | H56 | 179.3° | 180.0° |
| H50 | C29 | C31 | H57 | 60.7° | 60.0° |
| H51 | C29 | C31 | H55 | 59.3° | 60.0° |
| H51 | C29 | C31 | H56 | 60.7° | 60.0° |
| H51 | C29 | C31 | H57 | 179.3° | 180.0° |
| H52 | C30 | H53 | H54 | 120.0° | 119.9° |
| H55 | C31 | H56 | H57 | 120.0° | 120.0° |
