PRD_001057
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.55Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.53Å | 1.55Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| 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 | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | O4 | sing | 1.43Å | 1.41Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| O4 | H34 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | sing | 1.51Å | 1.56Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | O5 | doub | 1.21Å | 1.51Å | |
| N4 | C21 | sing | 1.47Å | 1.48Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | O6 | doub | 1.21Å | 1.23Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| N5 | C24 | sing | 1.46Å | 1.46Å | |
| N5 | H42 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C29 | sing | 1.53Å | 1.52Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | O7 | sing | 1.43Å | 1.41Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| O7 | H54 | sing | 0.97Å | 0.95Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C30 | H56 | sing | 1.09Å | 1.10Å | |
| C31 | O8 | doub | 1.21Å | 1.41Å | |
| C31 | O9 | sing | 1.34Å | 13.61Å | |
| O9 | H57 | sing | 0.97Å | 0.00Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N3 | sing | 1.35Å | 1.35Å | |
| C20 | N4 | sing | 1.35Å | 1.49Å | |
| C22 | N5 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.7° | 120.0° |
| O1 | C1 | N1 | 120.4° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C2 | C1 | N1 | 119.3° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | N1 | H4 | 120.2° | 120.0° |
| N1 | C3 | C4 | 112.2° | 109.5° |
| N1 | C3 | C5 | 113.1° | 109.4° |
| N1 | C3 | H5 | 108.1° | 109.5° |
| C3 | N1 | C1 | 119.5° | 120.0° |
| H4 | N1 | C1 | 120.3° | 120.0° |
| C4 | C3 | C5 | 108.5° | 109.5° |
| C4 | C3 | H5 | 107.4° | 109.5° |
| C3 | C4 | O2 | 120.9° | 120.0° |
| C3 | C4 | N2 | 116.3° | 120.0° |
| C5 | C3 | H5 | 107.2° | 109.5° |
| C3 | C5 | C6 | 110.0° | 109.5° |
| C3 | C5 | C7 | 111.8° | 109.5° |
| C3 | C5 | H6 | 108.1° | 109.5° |
| O2 | C4 | N2 | 122.8° | 120.0° |
| C6 | C5 | C7 | 110.3° | 109.5° |
| C6 | C5 | H6 | 108.4° | 109.4° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C7 | C5 | H6 | 108.1° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.4° |
| C5 | C7 | H11 | 109.5° | 109.5° |
| C5 | C7 | H12 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H7 | C6 | H9 | 109.4° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| C8 | N2 | H13 | 118.8° | 120.0° |
| N2 | C8 | C9 | 109.9° | 109.5° |
| N2 | C8 | C10 | 110.5° | 109.4° |
| N2 | C8 | H14 | 109.9° | 109.5° |
| C8 | N2 | C4 | 122.5° | 120.0° |
| H13 | N2 | C4 | 118.7° | 120.1° |
| C9 | C8 | C10 | 108.6° | 109.5° |
| C9 | C8 | H14 | 109.0° | 109.5° |
| C8 | C9 | O3 | 119.4° | 120.0° |
| C8 | C9 | N3 | 116.0° | 120.0° |
| C10 | C8 | H14 | 108.8° | 109.4° |
| C8 | C10 | C11 | 110.7° | 109.5° |
| C8 | C10 | C12 | 110.7° | 109.5° |
| C8 | C10 | H15 | 108.1° | 109.4° |
| O3 | C9 | N3 | 124.4° | 119.9° |
| C11 | C10 | C12 | 110.5° | 109.5° |
| C11 | C10 | H15 | 108.5° | 109.4° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.4° | 109.5° |
| C10 | C11 | H18 | 109.4° | 109.5° |
| C12 | C10 | H15 | 108.2° | 109.5° |
| C10 | C12 | H19 | 109.5° | 109.5° |
| C10 | C12 | H20 | 109.4° | 109.5° |
| C10 | C12 | H21 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H18 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H21 | 109.4° | 109.4° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| C13 | N3 | H22 | 120.2° | 119.9° |
| N3 | C13 | C14 | 107.6° | 109.5° |
| N3 | C13 | C18 | 114.0° | 109.5° |
| N3 | C13 | H23 | 108.3° | 109.5° |
| C13 | N3 | C9 | 119.6° | 120.0° |
| H22 | N3 | C9 | 120.2° | 120.0° |
| C14 | C13 | C18 | 111.9° | 109.5° |
| C14 | C13 | H23 | 107.4° | 109.4° |
| C13 | C14 | C15 | 110.7° | 109.5° |
| C13 | C14 | H24 | 109.2° | 109.5° |
| C13 | C14 | H25 | 109.2° | 109.5° |
| C18 | C13 | H23 | 107.3° | 109.5° |
| C13 | C18 | O4 | 109.1° | 109.5° |
| C13 | C18 | C19 | 114.7° | 109.5° |
| C13 | C18 | H33 | 107.7° | 109.5° |
| C15 | C14 | H24 | 109.2° | 109.4° |
| C15 | C14 | H25 | 109.2° | 109.5° |
| C14 | C15 | C16 | 113.0° | 109.5° |
| C14 | C15 | C17 | 110.2° | 109.5° |
| C14 | C15 | H26 | 107.2° | 109.5° |
| H24 | C14 | H25 | 109.4° | 109.5° |
| C16 | C15 | C17 | 111.6° | 109.4° |
| C16 | C15 | H26 | 107.2° | 109.5° |
| C15 | C16 | H27 | 109.5° | 109.4° |
| C15 | C16 | H28 | 109.5° | 109.5° |
| C15 | C16 | H29 | 109.5° | 109.4° |
| C17 | C15 | H26 | 107.3° | 109.5° |
| C15 | C17 | H30 | 109.5° | 109.4° |
| C15 | C17 | H31 | 109.5° | 109.5° |
| C15 | C17 | H32 | 109.5° | 109.5° |
| H27 | C16 | H28 | 109.4° | 109.4° |
| H27 | C16 | H29 | 109.5° | 109.5° |
| H28 | C16 | H29 | 109.5° | 109.6° |
| H30 | C17 | H31 | 109.5° | 109.4° |
| H30 | C17 | H32 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.4° | 109.6° |
| O4 | C18 | C19 | 108.4° | 109.5° |
| O4 | C18 | H33 | 109.4° | 109.5° |
| C18 | O4 | H34 | 109.5° | 114.0° |
| C19 | C18 | H33 | 107.6° | 109.5° |
| C18 | C19 | C20 | 115.2° | 109.5° |
| C18 | C19 | H35 | 108.0° | 109.5° |
| C18 | C19 | H36 | 108.0° | 109.4° |
| C20 | C19 | H35 | 108.0° | 109.5° |
| C20 | C19 | H36 | 108.0° | 109.5° |
| C19 | C20 | O5 | 111.5° | 120.0° |
| C19 | C20 | N4 | 134.3° | 120.0° |
| H35 | C19 | H36 | 109.5° | 109.5° |
| O5 | C20 | N4 | 109.3° | 120.0° |
| C21 | N4 | H37 | 123.6° | 120.0° |
| N4 | C21 | C22 | 114.4° | 109.5° |
| N4 | C21 | C23 | 110.4° | 109.5° |
| N4 | C21 | H38 | 107.7° | 109.5° |
| C21 | N4 | C20 | 112.9° | 120.0° |
| H37 | N4 | C20 | 123.6° | 120.0° |
| C22 | C21 | C23 | 110.0° | 109.4° |
| C22 | C21 | H38 | 107.0° | 109.5° |
| C21 | C22 | O6 | 121.2° | 120.0° |
| C21 | C22 | N5 | 104.5° | 120.0° |
| C23 | C21 | H38 | 107.0° | 109.5° |
| C21 | C23 | H39 | 109.5° | 109.4° |
| C21 | C23 | H40 | 109.5° | 109.4° |
| C21 | C23 | H41 | 109.5° | 109.5° |
| O6 | C22 | N5 | 127.2° | 120.0° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| H39 | C23 | H41 | 109.5° | 109.5° |
| H40 | C23 | H41 | 109.5° | 109.5° |
| C24 | N5 | H42 | 120.3° | 120.0° |
| N5 | C24 | C25 | 109.5° | 109.4° |
| N5 | C24 | C29 | 110.5° | 109.5° |
| N5 | C24 | H43 | 109.8° | 109.5° |
| C24 | N5 | C22 | 119.4° | 120.0° |
| H42 | N5 | C22 | 120.3° | 120.0° |
| C25 | C24 | C29 | 109.2° | 109.5° |
| C25 | C24 | H43 | 109.0° | 109.4° |
| C24 | C25 | C26 | 109.4° | 109.5° |
| C24 | C25 | H44 | 109.5° | 109.5° |
| C24 | C25 | H45 | 109.5° | 109.5° |
| C29 | C24 | H43 | 108.9° | 109.5° |
| C24 | C29 | O7 | 109.2° | 109.5° |
| C24 | C29 | C30 | 111.4° | 109.5° |
| C24 | C29 | H53 | 108.3° | 109.5° |
| C26 | C25 | H44 | 109.5° | 109.5° |
| C26 | C25 | H45 | 109.5° | 109.4° |
| C25 | C26 | C27 | 109.3° | 109.4° |
| C25 | C26 | C28 | 110.9° | 109.5° |
| C25 | C26 | H46 | 108.1° | 109.5° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| C27 | C26 | C28 | 112.3° | 109.5° |
| C27 | C26 | H46 | 108.1° | 109.4° |
| C26 | C27 | H47 | 109.5° | 109.5° |
| C26 | C27 | H48 | 109.5° | 109.5° |
| C26 | C27 | H49 | 109.5° | 109.5° |
| C28 | C26 | H46 | 108.0° | 109.5° |
| C26 | C28 | H50 | 109.5° | 109.5° |
| C26 | C28 | H51 | 109.5° | 109.5° |
| C26 | C28 | H52 | 109.4° | 109.4° |
| H47 | C27 | H48 | 109.4° | 109.4° |
| H47 | C27 | H49 | 109.5° | 109.5° |
| H48 | C27 | H49 | 109.5° | 109.5° |
| H50 | C28 | H51 | 109.5° | 109.5° |
| H50 | C28 | H52 | 109.4° | 109.5° |
| H51 | C28 | H52 | 109.5° | 109.4° |
| O7 | C29 | C30 | 109.7° | 109.5° |
| O7 | C29 | H53 | 109.9° | 109.5° |
| C29 | O7 | H54 | 109.5° | 114.0° |
| C30 | C29 | H53 | 108.2° | 109.5° |
| C29 | C30 | C31 | 109.7° | 109.5° |
| C29 | C30 | H55 | 109.4° | 109.5° |
| C29 | C30 | H56 | 109.4° | 109.5° |
| C31 | C30 | H55 | 109.4° | 109.5° |
| C31 | C30 | H56 | 109.4° | 109.5° |
| C30 | C31 | O8 | 121.0° | 120.0° |
| C30 | C31 | O9 | 38.7° | 120.0° |
| H55 | C30 | H56 | 109.5° | 109.4° |
| O8 | C31 | O9 | 156.7° | 120.0° |
| C31 | O9 | H57 | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 170.5° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.1° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 18.7° | 0.1° |
| O1 | C1 | N1 | H4 | 161.2° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | N1 | C3 | 170.9° | 179.7° |
| C2 | C1 | N1 | H4 | 9.1° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 170.4° | 179.8° |
| H2 | C2 | C1 | N1 | 69.6° | 59.7° |
| H3 | C2 | C1 | N1 | 50.4° | 60.2° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 125.7° | 120.0° |
| N1 | C3 | C4 | H5 | 118.7° | 120.0° |
| N1 | C3 | C5 | H5 | 119.1° | 120.0° |
| N1 | C3 | C4 | O2 | 74.5° | 18.7° |
| N1 | C3 | C5 | C6 | 174.3° | 64.6° |
| N1 | C3 | C5 | C7 | 62.9° | 55.5° |
| N1 | C3 | C5 | H6 | 56.0° | 175.5° |
| N1 | C3 | C4 | N2 | 106.0° | 161.3° |
| H4 | N1 | C3 | C4 | 99.0° | 24.9° |
| H4 | N1 | C3 | C5 | 24.2° | 95.0° |
| H4 | N1 | C3 | H5 | 142.8° | 144.9° |
| C4 | C3 | C5 | H5 | 115.7° | 120.0° |
| C3 | C4 | O2 | N2 | 179.5° | 180.0° |
| C4 | C3 | C5 | C6 | 49.1° | 175.5° |
| C4 | C3 | C5 | C7 | 171.9° | 64.5° |
| C4 | C3 | C5 | H6 | 69.1° | 55.5° |
| C3 | C4 | N2 | C8 | 176.8° | 174.7° |
| C3 | C4 | N2 | H13 | 3.1° | 5.3° |
| C4 | C3 | N1 | C1 | 81.1° | 155.0° |
| C5 | C3 | C4 | O2 | 51.2° | 101.2° |
| C3 | C5 | C6 | C7 | 123.7° | 120.0° |
| C3 | C5 | C6 | H6 | 118.0° | 120.0° |
| C3 | C5 | C7 | H6 | 118.9° | 120.0° |
| C3 | C5 | C6 | H7 | 180.0° | 66.7° |
| C3 | C5 | C6 | H8 | 60.0° | 173.4° |
| C3 | C5 | C6 | H9 | 60.0° | 53.3° |
| C3 | C5 | C7 | H10 | 180.0° | 60.0° |
| C3 | C5 | C7 | H11 | 60.0° | 180.0° |
| C3 | C5 | C7 | H12 | 60.0° | 60.0° |
| C5 | C3 | N1 | C1 | 155.8° | 85.1° |
| C5 | C3 | C4 | N2 | 128.4° | 78.8° |
| H5 | C3 | C4 | O2 | 166.8° | 138.7° |
| H5 | C3 | C5 | C6 | 66.6° | 55.5° |
| H5 | C3 | C5 | C7 | 56.2° | 175.5° |
| H5 | C3 | C5 | H6 | 175.2° | 64.5° |
| H5 | C3 | N1 | C1 | 37.2° | 35.0° |
| H5 | C3 | C4 | N2 | 12.8° | 41.3° |
| O2 | C4 | N2 | C8 | 2.7° | 5.3° |
| O2 | C4 | N2 | H13 | 177.4° | 174.7° |
| C6 | C5 | C7 | H6 | 118.4° | 119.9° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H9 | 120.0° | 120.0° |
| C5 | C6 | H8 | H9 | 120.0° | 120.1° |
| C6 | C5 | C7 | H10 | 57.3° | 180.0° |
| C6 | C5 | C7 | H11 | 62.7° | 60.0° |
| C6 | C5 | C7 | H12 | 177.3° | 60.1° |
| C7 | C5 | C6 | H7 | 56.3° | 53.4° |
| C7 | C5 | C6 | H8 | 176.3° | 66.5° |
| C7 | C5 | C6 | H9 | 63.7° | 173.4° |
| C5 | C7 | H10 | H11 | 120.0° | 120.1° |
| C5 | C7 | H10 | H12 | 120.0° | 120.0° |
| C5 | C7 | H11 | H12 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 62.0° | 173.4° |
| H6 | C5 | C6 | H8 | 58.0° | 53.4° |
| H6 | C5 | C6 | H9 | 178.1° | 66.7° |
| H6 | C5 | C7 | H10 | 61.1° | 60.1° |
| H6 | C5 | C7 | H11 | 178.9° | 60.0° |
| H6 | C5 | C7 | H12 | 58.9° | NaN° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| C8 | N2 | H13 | C4 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 121.0° | 120.0° |
| N2 | C8 | C9 | H14 | 120.5° | 120.1° |
| N2 | C8 | C10 | H14 | 120.8° | 120.0° |
| N2 | C8 | C9 | O3 | 81.8° | 0.0° |
| N2 | C8 | C10 | C11 | 177.5° | 60.0° |
| N2 | C8 | C10 | C12 | 59.6° | 60.0° |
| N2 | C8 | C10 | H15 | 58.8° | 180.0° |
| N2 | C8 | C9 | N3 | 103.5° | 180.0° |
| H13 | N2 | C8 | C9 | 69.7° | 25.0° |
| H13 | N2 | C8 | C10 | 50.2° | 95.0° |
| H13 | N2 | C8 | H14 | 170.3° | 145.1° |
| C9 | C8 | C10 | H14 | 118.5° | 120.0° |
| C8 | C9 | O3 | N3 | 174.2° | 180.0° |
| C9 | C8 | C10 | C11 | 56.8° | 180.0° |
| C9 | C8 | C10 | C12 | 179.7° | 60.0° |
| C9 | C8 | C10 | H15 | 61.8° | 60.0° |
| C8 | C9 | N3 | C13 | 162.3° | 180.0° |
| C8 | C9 | N3 | H22 | 17.7° | 0.0° |
| C9 | C8 | N2 | C4 | 110.3° | 155.0° |
| C10 | C8 | C9 | O3 | 39.3° | 120.0° |
| C8 | C10 | C11 | C12 | 123.0° | 120.0° |
| C8 | C10 | C11 | H15 | 118.5° | 119.9° |
| C8 | C10 | C12 | H15 | 118.3° | 120.0° |
| C8 | C10 | C11 | H16 | 180.0° | 60.0° |
| C8 | C10 | C11 | H17 | 60.0° | 180.0° |
| C8 | C10 | C11 | H18 | 60.0° | 59.9° |
| C8 | C10 | C12 | H19 | 180.0° | 60.0° |
| C8 | C10 | C12 | H20 | 60.0° | 180.0° |
| C8 | C10 | C12 | H21 | 60.0° | 59.9° |
| C10 | C8 | N2 | C4 | 129.9° | 85.0° |
| C10 | C8 | C9 | N3 | 135.4° | 60.0° |
| H14 | C8 | C9 | O3 | 157.7° | 120.1° |
| H14 | C8 | C10 | C11 | 61.7° | 60.0° |
| H14 | C8 | C10 | C12 | 61.2° | 180.0° |
| H14 | C8 | C10 | H15 | 179.6° | 60.0° |
| H14 | C8 | N2 | C4 | 9.7° | 34.9° |
| H14 | C8 | C9 | N3 | 17.0° | 59.9° |
| O3 | C9 | N3 | C13 | 23.3° | 0.0° |
| O3 | C9 | N3 | H22 | 156.7° | 180.0° |
| C11 | C10 | C12 | H15 | 118.7° | 120.0° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C10 | C11 | H16 | H18 | 120.0° | 120.0° |
| C10 | C11 | H17 | H18 | 120.0° | 120.0° |
| C11 | C10 | C12 | H19 | 57.0° | 180.0° |
| C11 | C10 | C12 | H20 | 63.0° | 60.0° |
| C11 | C10 | C12 | H21 | 177.0° | 60.1° |
| C12 | C10 | C11 | H16 | 57.0° | 60.0° |
| C12 | C10 | C11 | H17 | 177.0° | 60.0° |
| C12 | C10 | C11 | H18 | 63.0° | 180.0° |
| C10 | C12 | H19 | H20 | 120.0° | 120.0° |
| C10 | C12 | H19 | H21 | 120.0° | 120.0° |
| C10 | C12 | H20 | H21 | 120.0° | 120.1° |
| H15 | C10 | C11 | H16 | 61.5° | 180.0° |
| H15 | C10 | C11 | H17 | 58.5° | 60.1° |
| H15 | C10 | C11 | H18 | 178.4° | 60.0° |
| H15 | C10 | C12 | H19 | 61.7° | 60.0° |
| H15 | C10 | C12 | H20 | 178.3° | 60.0° |
| H15 | C10 | C12 | H21 | 58.3° | 179.9° |
| H16 | C11 | H17 | H18 | 120.0° | 120.0° |
| H19 | C12 | H20 | H21 | 120.0° | 120.0° |
| C13 | N3 | H22 | C9 | 180.0° | 180.0° |
| N3 | C13 | C14 | C18 | 126.1° | 120.0° |
| N3 | C13 | C14 | H23 | 116.5° | 120.0° |
| N3 | C13 | C18 | H23 | 119.9° | 120.1° |
| N3 | C13 | C14 | C15 | 73.6° | 65.0° |
| N3 | C13 | C14 | H24 | 46.6° | 55.0° |
| N3 | C13 | C14 | H25 | 166.2° | 175.0° |
| N3 | C13 | C18 | O4 | 54.0° | 60.0° |
| N3 | C13 | C18 | C19 | 67.7° | 60.0° |
| N3 | C13 | C18 | H33 | 172.6° | 180.0° |
| H22 | N3 | C13 | C14 | 60.6° | 95.0° |
| H22 | N3 | C13 | C18 | 64.2° | 24.9° |
| H22 | N3 | C13 | H23 | 176.5° | 145.0° |
| C14 | C13 | C18 | H23 | 117.6° | 120.0° |
| C13 | C14 | C15 | H24 | 120.2° | 120.0° |
| C13 | C14 | C15 | H25 | 120.2° | 120.0° |
| C13 | C14 | H24 | H25 | 119.4° | 120.0° |
| C13 | C14 | C15 | C16 | 151.2° | 175.0° |
| C13 | C14 | C15 | C17 | 83.1° | 65.0° |
| C13 | C14 | C15 | H26 | 33.3° | 55.0° |
| C14 | C13 | C18 | O4 | 68.5° | 60.0° |
| C14 | C13 | C18 | C19 | 169.8° | NaN° |
| C14 | C13 | C18 | H33 | 50.1° | 60.0° |
| C14 | C13 | N3 | C9 | 119.4° | 85.0° |
| C18 | C13 | C14 | C15 | 160.3° | 175.0° |
| C18 | C13 | C14 | H24 | 79.4° | 65.0° |
| C18 | C13 | C14 | H25 | 40.1° | 55.0° |
| C13 | C18 | O4 | C19 | 125.5° | 120.0° |
| C13 | C18 | O4 | H33 | 117.5° | 120.0° |
| C13 | C18 | C19 | H33 | 119.7° | 120.0° |
| C13 | C18 | O4 | H34 | 180.0° | 60.0° |
| C13 | C18 | C19 | C20 | 122.2° | 175.0° |
| C13 | C18 | C19 | H35 | 117.0° | 65.0° |
| C13 | C18 | C19 | H36 | 1.4° | 55.0° |
| C18 | C13 | N3 | C9 | 115.8° | 155.0° |
| H23 | C13 | C14 | C15 | 42.9° | 55.0° |
| H23 | C13 | C14 | H24 | 163.1° | 174.9° |
| H23 | C13 | C14 | H25 | 77.3° | 65.0° |
| H23 | C13 | C18 | O4 | 173.9° | 180.0° |
| H23 | C13 | C18 | C19 | 52.2° | 60.0° |
| H23 | C13 | C18 | H33 | 67.4° | 60.0° |
| H23 | C13 | N3 | C9 | 3.5° | 34.9° |
| C15 | C14 | H24 | H25 | 119.5° | 120.0° |
| C14 | C15 | C16 | C17 | 124.9° | 120.0° |
| C14 | C15 | C16 | H26 | 117.9° | 120.0° |
| C14 | C15 | C17 | H26 | 116.3° | 120.0° |
| C14 | C15 | C16 | H27 | 180.0° | 60.0° |
| C14 | C15 | C16 | H28 | 60.0° | 179.9° |
| C14 | C15 | C16 | H29 | 60.0° | 60.0° |
| C14 | C15 | C17 | H30 | 180.0° | 60.0° |
| C14 | C15 | C17 | H31 | 60.0° | 180.0° |
| C14 | C15 | C17 | H32 | 60.0° | 59.9° |
| H24 | C14 | C15 | C16 | 31.0° | 55.0° |
| H24 | C14 | C15 | C17 | 156.7° | 175.0° |
| H24 | C14 | C15 | H26 | 86.9° | 65.0° |
| H25 | C14 | C15 | C16 | 88.6° | 65.0° |
| H25 | C14 | C15 | C17 | 37.1° | 55.0° |
| H25 | C14 | C15 | H26 | 153.5° | 175.0° |
| C16 | C15 | C17 | H26 | 117.2° | 120.0° |
| C15 | C16 | H27 | H28 | 120.0° | 119.9° |
| C15 | C16 | H27 | H29 | 120.0° | 120.0° |
| C15 | C16 | H28 | H29 | 120.0° | 120.0° |
| C16 | C15 | C17 | H30 | 53.5° | 180.0° |
| C16 | C15 | C17 | H31 | 66.5° | 60.0° |
| C16 | C15 | C17 | H32 | 173.6° | 60.1° |
| C17 | C15 | C16 | H27 | 55.1° | 60.0° |
| C17 | C15 | C16 | H28 | 175.1° | 59.9° |
| C17 | C15 | C16 | H29 | 64.9° | 180.0° |
| C15 | C17 | H30 | H31 | 120.0° | 119.9° |
| C15 | C17 | H30 | H32 | 120.0° | 120.0° |
| C15 | C17 | H31 | H32 | 120.0° | 120.1° |
| H26 | C15 | C16 | H27 | 62.1° | 180.0° |
| H26 | C15 | C16 | H28 | 57.9° | 60.0° |
| H26 | C15 | C16 | H29 | 177.9° | 60.1° |
| H26 | C15 | C17 | H30 | 63.6° | 60.0° |
| H26 | C15 | C17 | H31 | 176.3° | 59.9° |
| H26 | C15 | C17 | H32 | 56.4° | 180.0° |
| H27 | C16 | H28 | H29 | 120.0° | 120.1° |
| H30 | C17 | H31 | H32 | 120.0° | 120.0° |
| O4 | C18 | C19 | H33 | 118.2° | 120.0° |
| O4 | C18 | C19 | C20 | 115.7° | 65.0° |
| O4 | C18 | C19 | H35 | 5.1° | 55.0° |
| O4 | C18 | C19 | H36 | 123.5° | 175.0° |
| C19 | C18 | O4 | H34 | 54.5° | 59.9° |
| C18 | C19 | C20 | H35 | 120.8° | 120.0° |
| C18 | C19 | C20 | H36 | 120.8° | 120.0° |
| C18 | C19 | H35 | H36 | 117.4° | 120.0° |
| C18 | C19 | C20 | O5 | 72.3° | 0.0° |
| C18 | C19 | C20 | N4 | 79.4° | 180.0° |
| H33 | C18 | O4 | H34 | 62.5° | 180.0° |
| H33 | C18 | C19 | C20 | 2.5° | 55.0° |
| H33 | C18 | C19 | H35 | 123.3° | 175.0° |
| H33 | C18 | C19 | H36 | 118.3° | 65.0° |
| C20 | C19 | H35 | H36 | 117.4° | 120.0° |
| C19 | C20 | O5 | N4 | 159.0° | 179.9° |
| C19 | C20 | N4 | C21 | 176.8° | 180.0° |
| C19 | C20 | N4 | H37 | 3.2° | 0.1° |
| H35 | C19 | C20 | O5 | 166.9° | 120.0° |
| H35 | C19 | C20 | N4 | 41.4° | 60.1° |
| H36 | C19 | C20 | O5 | 48.5° | 120.0° |
| H36 | C19 | C20 | N4 | 159.8° | 60.0° |
| O5 | C20 | N4 | C21 | 24.6° | 0.0° |
| O5 | C20 | N4 | H37 | 155.4° | 180.0° |
| C21 | N4 | H37 | C20 | 180.0° | 179.9° |
| N4 | C21 | C22 | C23 | 124.9° | 120.0° |
| N4 | C21 | C22 | H38 | 119.2° | 120.1° |
| N4 | C21 | C23 | H38 | 116.9° | 120.1° |
| N4 | C21 | C22 | O6 | 48.3° | 0.0° |
| N4 | C21 | C23 | H39 | 180.0° | 180.0° |
| N4 | C21 | C23 | H40 | 60.0° | 60.1° |
| N4 | C21 | C23 | H41 | 60.0° | 59.9° |
| N4 | C21 | C22 | N5 | 159.3° | 180.0° |
| H37 | N4 | C21 | C22 | 22.8° | 25.0° |
| H37 | N4 | C21 | C23 | 101.8° | 94.9° |
| H37 | N4 | C21 | H38 | 141.6° | 145.1° |
| C22 | C21 | C23 | H38 | 115.9° | 120.0° |
| C21 | C22 | O6 | N5 | 145.7° | 180.0° |
| C22 | C21 | C23 | H39 | 52.9° | 60.0° |
| C22 | C21 | C23 | H40 | 172.9° | 180.0° |
| C22 | C21 | C23 | H41 | 67.2° | 60.0° |
| C21 | C22 | N5 | C24 | 180.0° | 175.1° |
| C21 | C22 | N5 | H42 | 0.0° | 5.0° |
| C22 | C21 | N4 | C20 | 157.2° | 155.1° |
| C23 | C21 | C22 | O6 | 76.5° | 120.0° |
| C21 | C23 | H39 | H40 | 120.0° | 119.9° |
| C21 | C23 | H39 | H41 | 120.0° | 120.0° |
| C21 | C23 | H40 | H41 | 120.0° | 120.0° |
| C23 | C21 | N4 | C20 | 78.1° | 85.0° |
| C23 | C21 | C22 | N5 | 75.9° | 60.1° |
| H38 | C21 | C22 | O6 | 167.5° | 120.0° |
| H38 | C21 | C23 | H39 | 63.1° | 59.9° |
| H38 | C21 | C23 | H40 | 56.9° | 60.0° |
| H38 | C21 | C23 | H41 | 176.9° | 180.0° |
| H38 | C21 | N4 | C20 | 38.4° | 35.0° |
| H38 | C21 | C22 | N5 | 40.1° | 59.9° |
| O6 | C22 | N5 | C24 | 29.8° | 4.8° |
| O6 | C22 | N5 | H42 | 150.2° | 175.0° |
| H39 | C23 | H40 | H41 | 120.0° | 120.1° |
| C24 | N5 | H42 | C22 | 180.0° | 179.8° |
| N5 | C24 | C25 | C29 | 121.1° | 120.0° |
| N5 | C24 | C25 | H43 | 120.1° | 120.0° |
| N5 | C24 | C29 | H43 | 120.6° | 120.1° |
| N5 | C24 | C25 | C26 | 102.4° | 174.1° |
| N5 | C24 | C25 | H44 | 17.6° | 54.0° |
| N5 | C24 | C25 | H45 | 137.6° | 66.0° |
| N5 | C24 | C29 | O7 | 38.8° | 59.9° |
| N5 | C24 | C29 | C30 | 160.2° | 60.0° |
| N5 | C24 | C29 | H53 | 80.8° | 179.9° |
| H42 | N5 | C24 | C25 | 81.7° | 94.5° |
| H42 | N5 | C24 | C29 | 38.6° | 25.4° |
| H42 | N5 | C24 | H43 | 158.7° | 145.5° |
| C25 | C24 | C29 | H43 | 118.9° | 120.0° |
| C24 | C25 | C26 | H44 | 120.0° | 120.1° |
| C24 | C25 | C26 | H45 | 120.0° | 120.0° |
| C24 | C25 | H44 | H45 | 120.1° | 120.0° |
| C24 | C25 | C26 | C27 | 89.4° | 65.5° |
| C24 | C25 | C26 | C28 | 146.3° | 174.5° |
| C24 | C25 | C26 | H46 | 28.0° | 54.4° |
| C25 | C24 | C29 | O7 | 159.3° | 60.0° |
| C25 | C24 | C29 | C30 | 79.3° | 180.0° |
| C25 | C24 | C29 | H53 | 39.7° | 60.0° |
| C25 | C24 | N5 | C22 | 98.3° | 85.6° |
| C29 | C24 | C25 | C26 | 136.5° | 65.9° |
| C29 | C24 | C25 | H44 | 103.5° | 174.0° |
| C29 | C24 | C25 | H45 | 16.5° | 54.0° |
| C24 | C29 | O7 | C30 | 122.4° | 120.0° |
| C24 | C29 | O7 | H53 | 118.7° | 120.0° |
| C24 | C29 | C30 | H53 | 119.0° | 120.0° |
| C24 | C29 | O7 | H54 | 180.0° | 60.0° |
| C24 | C29 | C30 | C31 | 77.5° | 175.0° |
| C24 | C29 | C30 | H55 | 162.5° | 65.0° |
| C24 | C29 | C30 | H56 | 42.5° | 55.0° |
| C29 | C24 | N5 | C22 | 141.4° | 154.4° |
| H43 | C24 | C25 | C26 | 17.7° | 54.1° |
| H43 | C24 | C25 | H44 | 137.7° | 65.9° |
| H43 | C24 | C25 | H45 | 102.3° | 174.1° |
| H43 | C24 | C29 | O7 | 81.8° | 180.0° |
| H43 | C24 | C29 | C30 | 39.6° | 60.0° |
| H43 | C24 | C29 | H53 | 158.5° | 60.0° |
| H43 | C24 | N5 | C22 | 21.3° | 34.3° |
| C26 | C25 | H44 | H45 | 120.0° | 119.9° |
| C25 | C26 | C27 | C28 | 123.5° | 120.0° |
| C25 | C26 | C27 | H46 | 117.4° | 120.0° |
| C25 | C26 | C28 | H46 | 118.3° | 120.1° |
| C25 | C26 | C27 | H47 | 180.0° | 61.9° |
| C25 | C26 | C27 | H48 | 60.0° | 178.1° |
| C25 | C26 | C27 | H49 | 60.0° | 58.1° |
| C25 | C26 | C28 | H50 | 180.0° | 60.0° |
| C25 | C26 | C28 | H51 | 60.0° | 179.9° |
| C25 | C26 | C28 | H52 | 60.0° | 60.0° |
| H44 | C25 | C26 | C27 | 30.6° | 54.5° |
| H44 | C25 | C26 | C28 | 93.7° | 65.5° |
| H44 | C25 | C26 | H46 | 148.0° | 174.5° |
| H45 | C25 | C26 | C27 | 150.6° | 174.5° |
| H45 | C25 | C26 | C28 | 26.3° | 54.5° |
| H45 | C25 | C26 | H46 | 92.0° | 65.6° |
| C27 | C26 | C28 | H46 | 119.1° | 119.9° |
| C26 | C27 | H47 | H48 | 120.0° | 120.0° |
| C26 | C27 | H47 | H49 | 120.0° | 120.1° |
| C26 | C27 | H48 | H49 | 120.0° | 120.0° |
| C27 | C26 | C28 | H50 | 57.4° | 180.0° |
| C27 | C26 | C28 | H51 | 62.6° | 59.9° |
| C27 | C26 | C28 | H52 | 177.4° | 60.0° |
| C28 | C26 | C27 | H47 | 56.5° | 58.1° |
| C28 | C26 | C27 | H48 | 176.5° | 61.9° |
| C28 | C26 | C27 | H49 | 63.5° | 178.1° |
| C26 | C28 | H50 | H51 | 120.0° | 120.0° |
| C26 | C28 | H50 | H52 | 120.0° | 120.0° |
| C26 | C28 | H51 | H52 | 120.0° | 119.9° |
| H46 | C26 | C27 | H47 | 62.5° | 178.1° |
| H46 | C26 | C27 | H48 | 57.4° | 58.1° |
| H46 | C26 | C27 | H49 | 177.4° | 61.9° |
| H46 | C26 | C28 | H50 | 61.6° | 60.1° |
| H46 | C26 | C28 | H51 | 178.3° | 60.0° |
| H46 | C26 | C28 | H52 | 58.3° | 180.0° |
| H47 | C27 | H48 | H49 | 120.0° | 120.0° |
| H50 | C28 | H51 | H52 | 120.0° | 120.0° |
| O7 | C29 | C30 | H53 | 119.9° | 120.0° |
| O7 | C29 | C30 | C31 | 161.4° | 65.0° |
| O7 | C29 | C30 | H55 | 41.4° | 55.0° |
| O7 | C29 | C30 | H56 | 78.6° | 174.9° |
| C30 | C29 | O7 | H54 | 57.6° | 60.0° |
| C29 | C30 | C31 | H55 | 120.0° | 120.0° |
| C29 | C30 | C31 | H56 | 120.0° | 120.0° |
| C29 | C30 | H55 | H56 | 119.9° | 120.0° |
| C29 | C30 | C31 | O8 | 100.3° | 0.0° |
| C29 | C30 | C31 | O9 | 95.0° | 180.0° |
| H53 | C29 | O7 | H54 | 61.3° | 180.0° |
| H53 | C29 | C30 | C31 | 41.5° | 55.0° |
| H53 | C29 | C30 | H55 | 78.5° | 175.0° |
| H53 | C29 | C30 | H56 | 161.5° | 65.1° |
| C31 | C30 | H55 | H56 | 119.9° | 120.0° |
| C30 | C31 | O8 | O9 | 24.7° | 179.9° |
| C30 | C31 | O9 | H57 | 90.0° | 180.0° |
| H55 | C30 | C31 | O8 | 19.7° | 120.0° |
| H55 | C30 | C31 | O9 | 144.9° | 60.0° |
| H56 | C30 | C31 | O8 | 139.7° | 120.0° |
| H56 | C30 | C31 | O9 | 25.0° | 60.0° |
| O8 | C31 | O9 | H57 | 90.0° | 0.0° |
