J81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C18 | sing | 1.35Å | 1.32Å | |
| O | C18 | doub | 1.21Å | 1.22Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| O3 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| O2 | C23 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | N1 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| O1 | C17 | doub | 1.21Å | 1.24Å | |
| C17 | N1 | sing | 1.35Å | 1.35Å | |
| C17 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C25 | O5 | sing | 1.43Å | 1.44Å | |
| O5 | C28 | sing | 1.43Å | 1.44Å | |
| O6 | C29 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | O9 | sing | 1.43Å | 1.44Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| O9 | C27 | sing | 1.43Å | 1.45Å | |
| C30 | C31 | sing | 1.53Å | 1.56Å | |
| C30 | O4 | sing | 1.43Å | 1.44Å | |
| C27 | C31 | sing | 1.53Å | 1.55Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| O8 | C26 | sing | 1.43Å | 1.44Å | |
| C31 | O7 | sing | 1.43Å | 1.45Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| O3 | H28 | sing | 0.97Å | 0.95Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| O2 | H30 | sing | 0.97Å | 0.95Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| O7 | H40 | sing | 0.97Å | 0.95Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| O6 | H44 | sing | 0.97Å | 0.95Å | |
| N1 | H45 | sing | 0.97Å | 1.00Å | |
| C10 | H46 | sing | 1.09Å | 1.10Å | |
| C10 | H47 | sing | 1.09Å | 1.10Å | |
| C11 | H48 | sing | 1.09Å | 1.10Å | |
| C11 | H49 | sing | 1.09Å | 1.10Å | |
| C12 | H50 | sing | 1.09Å | 1.10Å | |
| C12 | H51 | sing | 1.09Å | 1.10Å | |
| C13 | H52 | sing | 1.09Å | 1.10Å | |
| C13 | H53 | sing | 1.09Å | 1.10Å | |
| C14 | H54 | sing | 1.09Å | 1.10Å | |
| C14 | H55 | sing | 1.09Å | 1.10Å | |
| C15 | H56 | sing | 1.09Å | 1.10Å | |
| C15 | H57 | sing | 1.09Å | 1.10Å | |
| C16 | H58 | sing | 1.09Å | 1.10Å | |
| C16 | H59 | sing | 1.09Å | 1.10Å | |
| C16 | H60 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 100.2° | 109.5° |
| C8 | C9 | H1 | 109.5° | 109.4° |
| C8 | C9 | H2 | 109.4° | 109.5° |
| C8 | C9 | H3 | 109.4° | 109.4° |
| C9 | C8 | H4 | 111.7° | 109.4° |
| C9 | C8 | H5 | 111.8° | 109.4° |
| C8 | C7 | C6 | 108.9° | 109.4° |
| C7 | C8 | H4 | 111.7° | 109.5° |
| C7 | C8 | H5 | 111.7° | 109.5° |
| C8 | C7 | H6 | 109.6° | 109.5° |
| C8 | C7 | H7 | 109.6° | 109.5° |
| C7 | C6 | C5 | 104.6° | 109.5° |
| C6 | C7 | H6 | 109.6° | 109.5° |
| C6 | C7 | H7 | 109.6° | 109.5° |
| C7 | C6 | H8 | 110.7° | 109.5° |
| C7 | C6 | H9 | 110.7° | 109.5° |
| C6 | C5 | C4 | 108.1° | 109.5° |
| C5 | C6 | H8 | 110.7° | 109.4° |
| C5 | C6 | H9 | 110.7° | 109.5° |
| C6 | C5 | H10 | 109.8° | 109.5° |
| C6 | C5 | H11 | 109.8° | 109.5° |
| C5 | C4 | C3 | 107.1° | 109.5° |
| C4 | C5 | H10 | 109.8° | 109.5° |
| C4 | C5 | H11 | 109.8° | 109.4° |
| C5 | C4 | H12 | 110.1° | 109.5° |
| C5 | C4 | H13 | 110.1° | 109.5° |
| C4 | C3 | C2 | 101.6° | 109.5° |
| C3 | C4 | H12 | 110.1° | 109.5° |
| C3 | C4 | H13 | 110.1° | 109.4° |
| C4 | C3 | H14 | 111.4° | 109.5° |
| C4 | C3 | H15 | 111.4° | 109.4° |
| C3 | C2 | C1 | 104.8° | 109.5° |
| C2 | C3 | H14 | 111.4° | 109.5° |
| C2 | C3 | H15 | 111.4° | 109.5° |
| C3 | C2 | H16 | 110.6° | 109.5° |
| C3 | C2 | H17 | 110.6° | 109.4° |
| C2 | C1 | N2 | 109.1° | 109.5° |
| C1 | C2 | H16 | 110.6° | 109.5° |
| C1 | C2 | H17 | 110.6° | 109.5° |
| C2 | C1 | H18 | 109.6° | 109.4° |
| C2 | C1 | H19 | 109.6° | 109.5° |
| C1 | N2 | C18 | 119.7° | 120.0° |
| N2 | C1 | H18 | 109.6° | 109.5° |
| N2 | C1 | H19 | 109.6° | 109.5° |
| C1 | N2 | H20 | 120.2° | 120.0° |
| N2 | C18 | O | 123.1° | 120.0° |
| N2 | C18 | C19 | 115.1° | 120.0° |
| C18 | N2 | H20 | 120.2° | 119.9° |
| O | C18 | C19 | 121.8° | 120.0° |
| C18 | C19 | C20 | 110.3° | 109.5° |
| C18 | C19 | H21 | 109.3° | 109.5° |
| C18 | C19 | H22 | 109.3° | 109.4° |
| C16 | C15 | C14 | 110.6° | 109.4° |
| C16 | C15 | H56 | 109.2° | 109.5° |
| C16 | C15 | H57 | 109.2° | 109.5° |
| C15 | C16 | H58 | 109.5° | 109.5° |
| C15 | C16 | H59 | 109.5° | 109.4° |
| C15 | C16 | H60 | 109.5° | 109.4° |
| C19 | C20 | C21 | 109.8° | 109.4° |
| C20 | C19 | H21 | 109.2° | 109.5° |
| C20 | C19 | H22 | 109.2° | 109.5° |
| C19 | C20 | H23 | 109.4° | 109.5° |
| C19 | C20 | H24 | 109.4° | 109.5° |
| C20 | C21 | C22 | 112.9° | 109.5° |
| C21 | C20 | H23 | 109.4° | 109.4° |
| C21 | C20 | H24 | 109.4° | 109.5° |
| C20 | C21 | H25 | 108.6° | 109.5° |
| C20 | C21 | H26 | 108.6° | 109.5° |
| C15 | C14 | C13 | 111.3° | 109.4° |
| C15 | C14 | H54 | 109.0° | 109.5° |
| C15 | C14 | H55 | 109.0° | 109.5° |
| C14 | C15 | H56 | 109.2° | 109.5° |
| C14 | C15 | H57 | 109.2° | 109.5° |
| C21 | C22 | O3 | 109.9° | 109.5° |
| C21 | C22 | C23 | 112.4° | 109.5° |
| C22 | C21 | H25 | 108.6° | 109.4° |
| C22 | C21 | H26 | 108.6° | 109.4° |
| C21 | C22 | H27 | 108.5° | 109.5° |
| C14 | C13 | C12 | 109.1° | 109.5° |
| C14 | C13 | H52 | 109.6° | 109.5° |
| C14 | C13 | H53 | 109.6° | 109.5° |
| C13 | C14 | H54 | 109.0° | 109.4° |
| C13 | C14 | H55 | 109.0° | 109.5° |
| O3 | C22 | C23 | 107.7° | 109.4° |
| O3 | C22 | H27 | 110.0° | 109.4° |
| C22 | O3 | H28 | 109.5° | 114.0° |
| C22 | C23 | O2 | 109.7° | 109.5° |
| C22 | C23 | C24 | 112.7° | 109.5° |
| C23 | C22 | H27 | 108.4° | 109.5° |
| C22 | C23 | H29 | 107.7° | 109.5° |
| C13 | C12 | C11 | 114.1° | 109.5° |
| C13 | C12 | H50 | 108.3° | 109.4° |
| C13 | C12 | H51 | 108.3° | 109.5° |
| C12 | C13 | H52 | 109.6° | 109.4° |
| C12 | C13 | H53 | 109.6° | 109.5° |
| O2 | C23 | C24 | 109.8° | 109.4° |
| O2 | C23 | H29 | 109.2° | 109.5° |
| C23 | O2 | H30 | 109.5° | 114.0° |
| C12 | C11 | C10 | 113.2° | 109.5° |
| C12 | C11 | H48 | 108.5° | 109.5° |
| C12 | C11 | H49 | 108.5° | 109.5° |
| C11 | C12 | H50 | 108.3° | 109.5° |
| C11 | C12 | H51 | 108.3° | 109.5° |
| C23 | C24 | N1 | 109.4° | 109.5° |
| C23 | C24 | C25 | 109.6° | 109.5° |
| C24 | C23 | H29 | 107.7° | 109.4° |
| C23 | C24 | H31 | 109.5° | 109.4° |
| N1 | C24 | C25 | 108.1° | 109.5° |
| C24 | N1 | C17 | 124.6° | 120.0° |
| N1 | C24 | H31 | 110.5° | 109.4° |
| C24 | N1 | H45 | 117.7° | 120.0° |
| C24 | C25 | O5 | 108.0° | 109.5° |
| C25 | C24 | H31 | 109.6° | 109.5° |
| C24 | C25 | H32 | 109.8° | 109.5° |
| C24 | C25 | H33 | 109.8° | 109.4° |
| O1 | C17 | N1 | 124.6° | 120.0° |
| O1 | C17 | C10 | 123.3° | 120.0° |
| N1 | C17 | C10 | 112.1° | 120.0° |
| C17 | N1 | H45 | 117.7° | 120.0° |
| C17 | C10 | C11 | 111.4° | 109.5° |
| C17 | C10 | H46 | 109.0° | 109.4° |
| C17 | C10 | H47 | 109.0° | 109.5° |
| C11 | C10 | H46 | 109.0° | 109.5° |
| C11 | C10 | H47 | 109.0° | 109.5° |
| C10 | C11 | H48 | 108.5° | 109.5° |
| C10 | C11 | H49 | 108.6° | 109.4° |
| C25 | O5 | C28 | 116.6° | 114.0° |
| O5 | C25 | H32 | 109.8° | 109.5° |
| O5 | C25 | H33 | 109.8° | 109.5° |
| O5 | C28 | C29 | 109.4° | 109.4° |
| O5 | C28 | O9 | 112.6° | 109.5° |
| O5 | C28 | H34 | 109.2° | 109.5° |
| O6 | C29 | C28 | 109.5° | 109.5° |
| O6 | C29 | C30 | 109.9° | 109.5° |
| O6 | C29 | H43 | 110.0° | 109.6° |
| C29 | O6 | H44 | 109.5° | 114.0° |
| C29 | C28 | O9 | 108.2° | 109.4° |
| C28 | C29 | C30 | 110.1° | 109.2° |
| C29 | C28 | H34 | 108.1° | 109.5° |
| C28 | C29 | H43 | 108.7° | 109.5° |
| C28 | O9 | C27 | 115.2° | 114.1° |
| O9 | C28 | H34 | 109.3° | 109.5° |
| C29 | C30 | C31 | 113.0° | 109.1° |
| C29 | C30 | O4 | 109.2° | 109.6° |
| C29 | C30 | H41 | 108.0° | 109.6° |
| C30 | C29 | H43 | 108.5° | 109.5° |
| O9 | C27 | C31 | 112.4° | 109.4° |
| O9 | C27 | C26 | 104.5° | 109.4° |
| O9 | C27 | H35 | 110.3° | 109.5° |
| C31 | C30 | O4 | 109.6° | 109.5° |
| C30 | C31 | C27 | 112.4° | 109.1° |
| C30 | C31 | O7 | 109.9° | 109.5° |
| C30 | C31 | H39 | 107.3° | 109.6° |
| C31 | C30 | H41 | 107.8° | 109.6° |
| O4 | C30 | H41 | 109.2° | 109.5° |
| C30 | O4 | H42 | 109.5° | 114.0° |
| C31 | C27 | C26 | 111.2° | 109.5° |
| C27 | C31 | O7 | 111.0° | 109.5° |
| C31 | C27 | H35 | 109.0° | 109.5° |
| C27 | C31 | H39 | 107.4° | 109.5° |
| C27 | C26 | O8 | 103.6° | 109.5° |
| C26 | C27 | H35 | 109.3° | 109.5° |
| C27 | C26 | H36 | 110.9° | 109.5° |
| C27 | C26 | H37 | 110.9° | 109.5° |
| O8 | C26 | H36 | 110.9° | 109.5° |
| O8 | C26 | H37 | 110.9° | 109.5° |
| C26 | O8 | H38 | 109.5° | 114.0° |
| O7 | C31 | H39 | 108.7° | 109.5° |
| C31 | O7 | H40 | 109.5° | 114.0° |
| H1 | C9 | H2 | 109.5° | 109.5° |
| H1 | C9 | H3 | 109.5° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.4° | 109.4° |
| H12 | C4 | H13 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H25 | C21 | H26 | 109.4° | 109.4° |
| H32 | C25 | H33 | 109.5° | 109.5° |
| H36 | C26 | H37 | 109.5° | 109.4° |
| H46 | C10 | H47 | 109.4° | 109.5° |
| H48 | C11 | H49 | 109.5° | 109.5° |
| H50 | C12 | H51 | 109.5° | 109.4° |
| H52 | C13 | H53 | 109.4° | 109.5° |
| H54 | C14 | H55 | 109.5° | 109.5° |
| H56 | C15 | H57 | 109.4° | 109.5° |
| H58 | C16 | H59 | 109.5° | 109.5° |
| H58 | C16 | H60 | 109.4° | 109.5° |
| H59 | C16 | H60 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H4 | 118.5° | 120.0° |
| C9 | C8 | C7 | H5 | 118.5° | 120.0° |
| C9 | C8 | C7 | C6 | 163.7° | 180.0° |
| C8 | C9 | H1 | H2 | 120.0° | 120.0° |
| C8 | C9 | H1 | H3 | 120.0° | 120.0° |
| C8 | C9 | H2 | H3 | 120.0° | 119.9° |
| C9 | C8 | H4 | H5 | 124.3° | 120.0° |
| C9 | C8 | C7 | H6 | 76.4° | 60.0° |
| C9 | C8 | C7 | H7 | 43.8° | 60.0° |
| C8 | C7 | C6 | H6 | 119.9° | 120.0° |
| C8 | C7 | C6 | H7 | 119.9° | 120.0° |
| C8 | C7 | C6 | C5 | 155.9° | 180.0° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C7 | C8 | C9 | H2 | 60.0° | 60.0° |
| C7 | C8 | C9 | H3 | 60.0° | 60.0° |
| C7 | C8 | H4 | H5 | 124.3° | 120.1° |
| C8 | C7 | H6 | H7 | 120.3° | 120.0° |
| C8 | C7 | C6 | H8 | 84.9° | 60.0° |
| C8 | C7 | C6 | H9 | 36.6° | 60.0° |
| C7 | C6 | C5 | H8 | 119.2° | 120.0° |
| C7 | C6 | C5 | H9 | 119.2° | 120.0° |
| C7 | C6 | C5 | C4 | 83.0° | 180.0° |
| C6 | C7 | C8 | H4 | 45.2° | 60.0° |
| C6 | C7 | C8 | H5 | 77.9° | 60.0° |
| C6 | C7 | H6 | H7 | 120.3° | 120.0° |
| C7 | C6 | H8 | H9 | 122.3° | 120.0° |
| C7 | C6 | C5 | H10 | 157.2° | 60.0° |
| C7 | C6 | C5 | H11 | 36.8° | 60.0° |
| C6 | C5 | C4 | H10 | 119.8° | 120.1° |
| C6 | C5 | C4 | H11 | 119.8° | 120.0° |
| C6 | C5 | C4 | C3 | 81.7° | 180.0° |
| C5 | C6 | C7 | H6 | 36.0° | 60.0° |
| C5 | C6 | C7 | H7 | 84.2° | 60.0° |
| C5 | C6 | H8 | H9 | 122.3° | 120.0° |
| C6 | C5 | H10 | H11 | 120.6° | 120.0° |
| C6 | C5 | C4 | H12 | 158.6° | 59.9° |
| C6 | C5 | C4 | H13 | 37.9° | 60.1° |
| C5 | C4 | C3 | H12 | 119.6° | 120.1° |
| C5 | C4 | C3 | H13 | 119.6° | 120.0° |
| C5 | C4 | C3 | C2 | 169.8° | 180.0° |
| C4 | C5 | C6 | H8 | 36.2° | 60.0° |
| C4 | C5 | C6 | H9 | 157.7° | 60.0° |
| C4 | C5 | H10 | H11 | 120.7° | 119.9° |
| C5 | C4 | H12 | H13 | 121.1° | 120.0° |
| C5 | C4 | C3 | H14 | 71.5° | 59.9° |
| C5 | C4 | C3 | H15 | 51.1° | 60.0° |
| C4 | C3 | C2 | H14 | 118.7° | 120.0° |
| C4 | C3 | C2 | H15 | 118.7° | 120.0° |
| C4 | C3 | C2 | C1 | 175.8° | 180.0° |
| C3 | C4 | C5 | H10 | 38.1° | 59.9° |
| C3 | C4 | C5 | H11 | 158.5° | 60.0° |
| C3 | C4 | H12 | H13 | 121.1° | 119.9° |
| C4 | C3 | H14 | H15 | 123.6° | 119.9° |
| C4 | C3 | C2 | H16 | 56.5° | 59.9° |
| C4 | C3 | C2 | H17 | 64.9° | 60.0° |
| C3 | C2 | C1 | H16 | 119.3° | 120.0° |
| C3 | C2 | C1 | H17 | 119.2° | 120.0° |
| C3 | C2 | C1 | N2 | 178.8° | 180.0° |
| C2 | C3 | C4 | H12 | 50.2° | 59.9° |
| C2 | C3 | C4 | H13 | 70.6° | 60.0° |
| C2 | C3 | H14 | H15 | 123.7° | 120.0° |
| C3 | C2 | H16 | H17 | 122.1° | 119.9° |
| C3 | C2 | C1 | H18 | 58.8° | 60.0° |
| C3 | C2 | C1 | H19 | 61.3° | 60.0° |
| C2 | C1 | N2 | H18 | 120.0° | 120.0° |
| C2 | C1 | N2 | H19 | 119.9° | 120.0° |
| C2 | C1 | N2 | C18 | 177.2° | 180.0° |
| C1 | C2 | C3 | H14 | 65.5° | 60.0° |
| C1 | C2 | C3 | H15 | 57.1° | 60.0° |
| C1 | C2 | H16 | H17 | 122.2° | 120.0° |
| C2 | C1 | H18 | H19 | 120.2° | 120.0° |
| C2 | C1 | N2 | H20 | 2.8° | 0.0° |
| C1 | N2 | C18 | H20 | 180.0° | 179.9° |
| C1 | N2 | C18 | O | 0.2° | 0.0° |
| C1 | N2 | C18 | C19 | 178.8° | 180.0° |
| N2 | C1 | C2 | H16 | 62.0° | 60.0° |
| N2 | C1 | C2 | H17 | 59.5° | 60.0° |
| N2 | C1 | H18 | H19 | 120.2° | 120.0° |
| N2 | C18 | O | C19 | 178.4° | 180.0° |
| N2 | C18 | C19 | C20 | 72.4° | 180.0° |
| C18 | N2 | C1 | H18 | 62.8° | 60.0° |
| C18 | N2 | C1 | H19 | 57.3° | 60.0° |
| N2 | C18 | C19 | H21 | 167.4° | 60.0° |
| N2 | C18 | C19 | H22 | 47.7° | 60.0° |
| O | C18 | C19 | C20 | 109.0° | 0.0° |
| O | C18 | N2 | H20 | 179.7° | 180.0° |
| O | C18 | C19 | H21 | 11.1° | 120.0° |
| O | C18 | C19 | H22 | 130.9° | 120.0° |
| C18 | C19 | C20 | H21 | 120.1° | 120.0° |
| C18 | C19 | C20 | H22 | 120.1° | 120.0° |
| C18 | C19 | C20 | C21 | 163.4° | 180.0° |
| C19 | C18 | N2 | H20 | 1.2° | 0.1° |
| C18 | C19 | H21 | H22 | 119.6° | 120.0° |
| C18 | C19 | C20 | H23 | 76.5° | 60.0° |
| C18 | C19 | C20 | H24 | 43.4° | 60.1° |
| C16 | C15 | C14 | H56 | 120.2° | 120.0° |
| C16 | C15 | C14 | H57 | 120.2° | 120.0° |
| C16 | C15 | C14 | C13 | 175.9° | 179.9° |
| C16 | C15 | C14 | H54 | 55.7° | 60.0° |
| C16 | C15 | C14 | H55 | 63.8° | 60.0° |
| C16 | C15 | H56 | H57 | 119.5° | 120.0° |
| C15 | C16 | H58 | H59 | 120.0° | 120.0° |
| C15 | C16 | H58 | H60 | 120.0° | 120.0° |
| C15 | C16 | H59 | H60 | 120.0° | 119.9° |
| C19 | C20 | C21 | H23 | 120.0° | 120.0° |
| C19 | C20 | C21 | H24 | 120.1° | 120.0° |
| C19 | C20 | C21 | C22 | 55.2° | 180.0° |
| C20 | C19 | H21 | H22 | 119.6° | 120.1° |
| C19 | C20 | H23 | H24 | 119.9° | 120.1° |
| C19 | C20 | C21 | H25 | 175.7° | 60.0° |
| C19 | C20 | C21 | H26 | 65.3° | 60.0° |
| C20 | C21 | C22 | H25 | 120.5° | 120.0° |
| C20 | C21 | C22 | H26 | 120.5° | 120.1° |
| C20 | C21 | C22 | O3 | 43.3° | 65.0° |
| C20 | C21 | C22 | C23 | 163.1° | 175.0° |
| C21 | C20 | C19 | H21 | 43.3° | 60.0° |
| C21 | C20 | C19 | H22 | 76.4° | 60.0° |
| C21 | C20 | H23 | H24 | 119.8° | 120.0° |
| C20 | C21 | H25 | H26 | 118.4° | 120.1° |
| C20 | C21 | C22 | H27 | 77.0° | 55.0° |
| C15 | C14 | C13 | H54 | 120.3° | 120.0° |
| C15 | C14 | C13 | H55 | 120.3° | 120.0° |
| C15 | C14 | C13 | C12 | 145.5° | 180.0° |
| C15 | C14 | C13 | H52 | 94.5° | 60.0° |
| C15 | C14 | C13 | H53 | 25.6° | 60.0° |
| C15 | C14 | H54 | H55 | 119.2° | 120.0° |
| C14 | C15 | H56 | H57 | 119.5° | 120.0° |
| C14 | C15 | C16 | H58 | 180.0° | 60.0° |
| C14 | C15 | C16 | H59 | 60.0° | 60.0° |
| C14 | C15 | C16 | H60 | 60.0° | 180.0° |
| C21 | C22 | O3 | C23 | 122.7° | 120.0° |
| C21 | C22 | O3 | H27 | 119.3° | 120.0° |
| C21 | C22 | C23 | H27 | 119.9° | 120.1° |
| C21 | C22 | C23 | O2 | 63.6° | 60.0° |
| C21 | C22 | C23 | C24 | 59.0° | 180.0° |
| C22 | C21 | C20 | H23 | 64.8° | 60.0° |
| C22 | C21 | C20 | H24 | 175.3° | 60.0° |
| C22 | C21 | H25 | H26 | 118.5° | 119.9° |
| C21 | C22 | O3 | H28 | 180.0° | 60.0° |
| C21 | C22 | C23 | H29 | 177.7° | 60.0° |
| C14 | C13 | C12 | H52 | 120.0° | 120.0° |
| C14 | C13 | C12 | H53 | 119.9° | 120.1° |
| C14 | C13 | C12 | C11 | 153.0° | 180.0° |
| C14 | C13 | C12 | H50 | 86.3° | 60.0° |
| C14 | C13 | C12 | H51 | 32.3° | 59.9° |
| C14 | C13 | H52 | H53 | 120.1° | 120.0° |
| C13 | C14 | H54 | H55 | 119.1° | 120.0° |
| C13 | C14 | C15 | H56 | 63.9° | 60.1° |
| C13 | C14 | C15 | H57 | 55.8° | 60.0° |
| O3 | C22 | C23 | H27 | 119.0° | 120.0° |
| O3 | C22 | C23 | O2 | 57.6° | 180.0° |
| O3 | C22 | C23 | C24 | 179.8° | 60.0° |
| O3 | C22 | C21 | H25 | 77.2° | 55.0° |
| O3 | C22 | C21 | H26 | 163.8° | 174.9° |
| O3 | C22 | C23 | H29 | 61.2° | 59.9° |
| C22 | C23 | O2 | C24 | 124.3° | 120.0° |
| C22 | C23 | O2 | H29 | 117.9° | 120.0° |
| C22 | C23 | C24 | H29 | 118.7° | 120.0° |
| C22 | C23 | C24 | N1 | 49.6° | 65.5° |
| C22 | C23 | C24 | C25 | 168.0° | 174.5° |
| C23 | C22 | C21 | H25 | 42.6° | 65.0° |
| C23 | C22 | C21 | H26 | 76.3° | 55.0° |
| C23 | C22 | O3 | H28 | 57.3° | 60.0° |
| C22 | C23 | O2 | H30 | 180.0° | 58.2° |
| C22 | C23 | C24 | H31 | 71.7° | 54.4° |
| C13 | C12 | C11 | H50 | 120.7° | 120.0° |
| C13 | C12 | C11 | H51 | 120.7° | 120.0° |
| C13 | C12 | C11 | C10 | 75.7° | 180.0° |
| C13 | C12 | C11 | H48 | 163.7° | 60.0° |
| C13 | C12 | C11 | H49 | 44.9° | 60.0° |
| C13 | C12 | H50 | H51 | 117.9° | 119.9° |
| C12 | C13 | H52 | H53 | 120.2° | 120.0° |
| C12 | C13 | C14 | H54 | 25.2° | 60.0° |
| C12 | C13 | C14 | H55 | 94.2° | 60.0° |
| O2 | C23 | C24 | H29 | 118.7° | 120.0° |
| O2 | C23 | C24 | N1 | 172.2° | 174.5° |
| O2 | C23 | C24 | C25 | 69.4° | 54.5° |
| O2 | C23 | C22 | H27 | 176.6° | 60.0° |
| O2 | C23 | C24 | H31 | 50.9° | 65.6° |
| C12 | C11 | C10 | C17 | 69.5° | 180.0° |
| C12 | C11 | C10 | H48 | 120.6° | 120.0° |
| C12 | C11 | C10 | H49 | 120.5° | 120.0° |
| C12 | C11 | C10 | H46 | 50.8° | 60.0° |
| C12 | C11 | C10 | H47 | 170.2° | 60.0° |
| C12 | C11 | H48 | H49 | 118.3° | 120.0° |
| C11 | C12 | H50 | H51 | 117.9° | 120.0° |
| C11 | C12 | C13 | H52 | 33.0° | 60.0° |
| C11 | C12 | C13 | H53 | 87.1° | 60.0° |
| C23 | C24 | N1 | C25 | 119.3° | 120.0° |
| C23 | C24 | N1 | H31 | 120.7° | 119.9° |
| C23 | C24 | C25 | H31 | 120.3° | 120.0° |
| C23 | C24 | N1 | C17 | 141.9° | 155.0° |
| C23 | C24 | C25 | O5 | 64.1° | 55.7° |
| C24 | C23 | C22 | H27 | 60.8° | 60.0° |
| C24 | C23 | O2 | H30 | 55.7° | 61.8° |
| C23 | C24 | C25 | H32 | 55.7° | 64.3° |
| C23 | C24 | C25 | H33 | 176.1° | 175.7° |
| C23 | C24 | N1 | H45 | 38.1° | 25.0° |
| N1 | C24 | C25 | H31 | 120.5° | 120.0° |
| C24 | N1 | C17 | O1 | 1.7° | 0.0° |
| C24 | N1 | C17 | H45 | 180.0° | 180.0° |
| C24 | N1 | C17 | C10 | 179.1° | 180.0° |
| N1 | C24 | C25 | O5 | 55.1° | 64.3° |
| N1 | C24 | C23 | H29 | 69.0° | 54.5° |
| N1 | C24 | C25 | H32 | 174.8° | 175.7° |
| N1 | C24 | C25 | H33 | 64.7° | 55.7° |
| C25 | C24 | N1 | C17 | 98.8° | 85.0° |
| C24 | C25 | O5 | H32 | 119.7° | 120.0° |
| C24 | C25 | O5 | H33 | 119.8° | 120.0° |
| C24 | C25 | O5 | C28 | 174.6° | 180.0° |
| C25 | C24 | C23 | H29 | 49.3° | 65.5° |
| C24 | C25 | H32 | H33 | 120.7° | 120.0° |
| C25 | C24 | N1 | H45 | 81.3° | 95.0° |
| O1 | C17 | N1 | C10 | 177.4° | 180.0° |
| O1 | C17 | C10 | C11 | 4.3° | 0.0° |
| O1 | C17 | N1 | H45 | 178.3° | 180.0° |
| O1 | C17 | C10 | H46 | 124.6° | 120.0° |
| O1 | C17 | C10 | H47 | 116.0° | 120.0° |
| N1 | C17 | C10 | C11 | 178.2° | 180.0° |
| C17 | N1 | C24 | H31 | 21.2° | 35.1° |
| N1 | C17 | C10 | H46 | 57.9° | 60.0° |
| N1 | C17 | C10 | H47 | 61.5° | 60.0° |
| C17 | C10 | C11 | H46 | 120.3° | 120.0° |
| C17 | C10 | C11 | H47 | 120.3° | 120.0° |
| C10 | C17 | N1 | H45 | 0.9° | 0.0° |
| C17 | C10 | H46 | H47 | 119.1° | 120.0° |
| C17 | C10 | C11 | H48 | 51.1° | 60.0° |
| C17 | C10 | C11 | H49 | 170.0° | 60.0° |
| C11 | C10 | H46 | H47 | 119.1° | 120.0° |
| C10 | C11 | H48 | H49 | 118.3° | 120.0° |
| C10 | C11 | C12 | H50 | 45.0° | 60.0° |
| C10 | C11 | C12 | H51 | 163.6° | 60.0° |
| C25 | O5 | C28 | C29 | 178.1° | 170.0° |
| C25 | O5 | C28 | O9 | 61.7° | 70.1° |
| O5 | C25 | C24 | H31 | 175.6° | 175.7° |
| O5 | C25 | H32 | H33 | 120.7° | 120.0° |
| C25 | O5 | C28 | H34 | 59.9° | 50.0° |
| O5 | C28 | C29 | O6 | 58.2° | 57.6° |
| O5 | C28 | C29 | O9 | 122.9° | 120.0° |
| O5 | C28 | C29 | H34 | 118.9° | 120.0° |
| O5 | C28 | O9 | H34 | 121.6° | 120.0° |
| O5 | C28 | C29 | C30 | 62.8° | 62.4° |
| O5 | C28 | O9 | C27 | 56.4° | 58.8° |
| C28 | O5 | C25 | H32 | 65.7° | 60.0° |
| C28 | O5 | C25 | H33 | 54.8° | 60.0° |
| O5 | C28 | C29 | H43 | 178.4° | 177.7° |
| O6 | C29 | C28 | C30 | 121.0° | 120.0° |
| O6 | C29 | C28 | H43 | 120.2° | 120.2° |
| O6 | C29 | C28 | O9 | 178.9° | 177.5° |
| O6 | C29 | C30 | H43 | 120.3° | 120.2° |
| O6 | C29 | C30 | C31 | 171.7° | 176.9° |
| O6 | C29 | C30 | O4 | 66.1° | 63.2° |
| O6 | C29 | C28 | H34 | 60.6° | 62.4° |
| O6 | C29 | C30 | H41 | 52.6° | 57.0° |
| C29 | C28 | O9 | H34 | 117.5° | 120.0° |
| C28 | C29 | C30 | H43 | 118.9° | 119.9° |
| C29 | C28 | O9 | C27 | 64.5° | 61.1° |
| C28 | C29 | C30 | C31 | 50.9° | 57.0° |
| C28 | C29 | C30 | O4 | 173.1° | 176.9° |
| C28 | C29 | C30 | H41 | 68.2° | 63.0° |
| C28 | C29 | O6 | H44 | 180.0° | 59.9° |
| O9 | C28 | C29 | C30 | 60.1° | 57.6° |
| C28 | O9 | C27 | C31 | 55.7° | 61.2° |
| C28 | O9 | C27 | C26 | 176.5° | 178.8° |
| C28 | O9 | C27 | H35 | 66.1° | 58.8° |
| O9 | C28 | C29 | H43 | 58.7° | 62.3° |
| C29 | C30 | C31 | O4 | 122.0° | 119.9° |
| C29 | C30 | C31 | H41 | 119.2° | 120.0° |
| C29 | C30 | O4 | H41 | 117.9° | 120.2° |
| C29 | C30 | C31 | C27 | 41.7° | 57.0° |
| C29 | C30 | C31 | O7 | 82.5° | 62.9° |
| C30 | C29 | C28 | H34 | 178.4° | 177.6° |
| C29 | C30 | C31 | H39 | 159.5° | 176.9° |
| C29 | C30 | O4 | H42 | 180.0° | 60.4° |
| C30 | C29 | O6 | H44 | 58.9° | 179.7° |
| O9 | C27 | C31 | C30 | 42.2° | 57.6° |
| O9 | C27 | C31 | C26 | 116.8° | 120.0° |
| O9 | C27 | C31 | H35 | 122.6° | 120.0° |
| O9 | C27 | C26 | H35 | 118.1° | 120.0° |
| O9 | C27 | C26 | O8 | 72.5° | 65.0° |
| O9 | C27 | C31 | O7 | 81.4° | 62.3° |
| C27 | O9 | C28 | H34 | 178.0° | 178.8° |
| O9 | C27 | C26 | H36 | 168.5° | 174.9° |
| O9 | C27 | C26 | H37 | 46.6° | 55.0° |
| O9 | C27 | C31 | H39 | 159.9° | 177.6° |
| C31 | C30 | O4 | H41 | 117.8° | 120.2° |
| C30 | C31 | C27 | O7 | 123.6° | 119.9° |
| C30 | C31 | C27 | H39 | 117.7° | 120.0° |
| C30 | C31 | C27 | C26 | 158.9° | 177.6° |
| C30 | C31 | O7 | H39 | 117.1° | 120.2° |
| C30 | C31 | C27 | H35 | 80.4° | 62.4° |
| C30 | C31 | O7 | H40 | 180.0° | 60.3° |
| C31 | C30 | O4 | H42 | 55.7° | 180.0° |
| C31 | C30 | C29 | H43 | 68.0° | 62.9° |
| O4 | C30 | C31 | C27 | 163.8° | 176.9° |
| O4 | C30 | C31 | O7 | 39.6° | 57.0° |
| O4 | C30 | C31 | H39 | 78.5° | 63.2° |
| O4 | C30 | C29 | H43 | 54.2° | 57.0° |
| C31 | C27 | C26 | H35 | 120.4° | 120.1° |
| C31 | C27 | C26 | O8 | 166.0° | 175.1° |
| C27 | C31 | O7 | H39 | 117.9° | 120.1° |
| C31 | C27 | C26 | H36 | 47.0° | 55.0° |
| C31 | C27 | C26 | H37 | 74.9° | 64.9° |
| C27 | C31 | O7 | H40 | 55.0° | 180.0° |
| C27 | C31 | C30 | H41 | 77.5° | 63.0° |
| C27 | C26 | O8 | H36 | 119.1° | 120.0° |
| C27 | C26 | O8 | H37 | 119.1° | 120.0° |
| C26 | C27 | C31 | O7 | 35.3° | 57.7° |
| C27 | C26 | H36 | H37 | 122.7° | 120.0° |
| C27 | C26 | O8 | H38 | 180.0° | 180.0° |
| C26 | C27 | C31 | H39 | 83.3° | 62.5° |
| O8 | C26 | C27 | H35 | 45.6° | 55.0° |
| O8 | C26 | H36 | H37 | 122.7° | 120.0° |
| O7 | C31 | C27 | H35 | 156.0° | 177.7° |
| O7 | C31 | C30 | H41 | 158.3° | 177.1° |
| H1 | C9 | H2 | H3 | 120.0° | 120.1° |
| H1 | C9 | C8 | H4 | 61.6° | 60.0° |
| H1 | C9 | C8 | H5 | 61.5° | 60.0° |
| H2 | C9 | C8 | H4 | 58.5° | 60.1° |
| H2 | C9 | C8 | H5 | 178.5° | 179.9° |
| H3 | C9 | C8 | H4 | 178.5° | 180.0° |
| H3 | C9 | C8 | H5 | 58.5° | 60.0° |
| H4 | C8 | C7 | H6 | 165.1° | 180.0° |
| H4 | C8 | C7 | H7 | 74.7° | 59.9° |
| H5 | C8 | C7 | H6 | 42.0° | 59.9° |
| H5 | C8 | C7 | H7 | 162.3° | 180.0° |
| H6 | C7 | C6 | H8 | 155.2° | 180.0° |
| H6 | C7 | C6 | H9 | 83.3° | 60.0° |
| H7 | C7 | C6 | H8 | 35.0° | 59.9° |
| H7 | C7 | C6 | H9 | 156.5° | 179.9° |
| H8 | C6 | C5 | H10 | 83.6° | 180.0° |
| H8 | C6 | C5 | H11 | 156.0° | 60.0° |
| H9 | C6 | C5 | H10 | 37.9° | 60.1° |
| H9 | C6 | C5 | H11 | 82.5° | 180.0° |
| H10 | C5 | C4 | H12 | 81.6° | 180.0° |
| H10 | C5 | C4 | H13 | 157.7° | 60.0° |
| H11 | C5 | C4 | H12 | 38.9° | 60.0° |
| H11 | C5 | C4 | H13 | 81.9° | 180.0° |
| H12 | C4 | C3 | H14 | 168.9° | 180.0° |
| H12 | C4 | C3 | H15 | 68.6° | 60.1° |
| H13 | C4 | C3 | H14 | 48.1° | 60.1° |
| H13 | C4 | C3 | H15 | 170.7° | 180.0° |
| H14 | C3 | C2 | H16 | 175.2° | 180.0° |
| H14 | C3 | C2 | H17 | 53.8° | 60.0° |
| H15 | C3 | C2 | H16 | 62.2° | 60.1° |
| H15 | C3 | C2 | H17 | 176.4° | 180.0° |
| H16 | C2 | C1 | H18 | 178.1° | 180.0° |
| H16 | C2 | C1 | H19 | 58.0° | 60.0° |
| H17 | C2 | C1 | H18 | 60.4° | 60.0° |
| H17 | C2 | C1 | H19 | 179.4° | 180.0° |
| H18 | C1 | N2 | H20 | 117.2° | 119.9° |
| H19 | C1 | N2 | H20 | 122.7° | 120.0° |
| H21 | C19 | C20 | H23 | 163.3° | NaN° |
| H21 | C19 | C20 | H24 | 76.7° | 59.9° |
| H22 | C19 | C20 | H23 | 43.6° | 60.0° |
| H22 | C19 | C20 | H24 | 163.5° | 180.0° |
| H23 | C20 | C21 | H25 | 55.7° | 180.0° |
| H23 | C20 | C21 | H26 | 174.7° | 60.0° |
| H24 | C20 | C21 | H25 | 64.2° | 59.9° |
| H24 | C20 | C21 | H26 | 54.7° | 180.0° |
| H25 | C21 | C22 | H27 | 162.5° | 175.0° |
| H26 | C21 | C22 | H27 | 43.5° | 65.1° |
| H27 | C22 | O3 | H28 | 60.7° | 180.0° |
| H27 | C22 | C23 | H29 | 57.8° | 179.9° |
| H29 | C23 | O2 | H30 | 62.1° | 178.3° |
| H29 | C23 | C24 | H31 | 169.7° | 174.4° |
| H31 | C24 | C25 | H32 | 64.6° | 55.7° |
| H31 | C24 | C25 | H33 | 55.8° | 64.3° |
| H31 | C24 | N1 | H45 | 158.8° | 144.9° |
| H34 | C28 | C29 | H43 | 59.6° | 57.7° |
| H35 | C27 | C26 | H36 | 73.4° | 65.1° |
| H35 | C27 | C26 | H37 | 164.7° | 175.0° |
| H35 | C27 | C31 | H39 | 37.3° | 57.6° |
| H36 | C26 | O8 | H38 | 60.9° | 60.0° |
| H37 | C26 | O8 | H38 | 60.9° | 60.0° |
| H39 | C31 | O7 | H40 | 62.9° | 59.9° |
| H39 | C31 | C30 | H41 | 40.3° | 56.9° |
| H41 | C30 | O4 | H42 | 62.1° | 59.8° |
| H41 | C30 | C29 | H43 | 172.9° | 177.1° |
| H43 | C29 | O6 | H44 | 60.6° | 60.2° |
| H46 | C10 | C11 | H48 | 171.4° | 180.0° |
| H46 | C10 | C11 | H49 | 69.7° | 60.0° |
| H47 | C10 | C11 | H48 | 69.2° | 60.0° |
| H47 | C10 | C11 | H49 | 49.6° | 180.0° |
| H48 | C11 | C12 | H50 | 75.6° | 180.0° |
| H48 | C11 | C12 | H51 | 43.0° | 60.0° |
| H49 | C11 | C12 | H50 | 165.6° | 60.0° |
| H49 | C11 | C12 | H51 | 75.8° | 180.0° |
| H50 | C12 | C13 | H52 | 153.7° | 179.9° |
| H50 | C12 | C13 | H53 | 33.6° | 60.1° |
| H51 | C12 | C13 | H52 | 87.7° | 60.0° |
| H51 | C12 | C13 | H53 | 152.2° | 180.0° |
| H52 | C13 | C14 | H54 | 145.2° | 180.0° |
| H52 | C13 | C14 | H55 | 25.8° | 60.0° |
| H53 | C13 | C14 | H54 | 94.7° | 60.0° |
| H53 | C13 | C14 | H55 | 145.8° | 180.0° |
| H54 | C14 | C15 | H56 | 175.9° | 180.0° |
| H54 | C14 | C15 | H57 | 64.5° | 60.0° |
| H55 | C14 | C15 | H56 | 56.4° | 60.0° |
| H55 | C14 | C15 | H57 | 176.0° | 180.0° |
| H56 | C15 | C16 | H58 | 59.8° | 180.0° |
| H56 | C15 | C16 | H59 | 60.2° | 60.0° |
| H56 | C15 | C16 | H60 | 179.8° | 59.9° |
| H57 | C15 | C16 | H58 | 59.8° | 60.0° |
| H57 | C15 | C16 | H59 | 179.8° | 180.0° |
| H57 | C15 | C16 | H60 | 60.2° | 60.0° |
| H58 | C16 | H59 | H60 | 119.9° | 120.1° |
