PRD_002302
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C22 | C27 | sing | 1.53Å | 1.58Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | N6 | sing | 1.47Å | 1.42Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| C29 | N7 | sing | 1.35Å | 1.41Å | |
| C29 | O7 | doub | 1.21Å | 1.23Å | |
| C27 | O6 | sing | 1.43Å | 1.38Å | |
| C36 | C30 | sing | 1.51Å | 1.50Å | |
| C36 | C37 | sing | 1.53Å | 1.56Å | |
| C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N5 | sing | 1.35Å | 1.37Å | |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | C9 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.60Å | |
| C14 | N5 | sing | 1.46Å | 1.43Å | |
| C16 | C21 | sing | 1.53Å | 1.47Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C15 | N6 | sing | 1.35Å | 1.37Å | |
| C15 | O5 | doub | 1.21Å | 1.23Å | |
| C37 | N7 | sing | 1.47Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N1 | sing | 1.47Å | 1.39Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | O3 | sing | 1.43Å | 1.44Å | |
| C13 | N4 | sing | 1.38Å | 1.29Å | |
| C13 | N2 | sing | 1.38Å | 1.48Å | |
| C13 | N3 | doub | 1.30Å | 1.37Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C1 | O2 | sing | 1.35Å | 1.35Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | O2 | sing | 1.45Å | 1.43Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | O3 | sing | 1.42Å | 1.38Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.08Å | 1.08Å | |
| C35 | H50 | sing | 1.08Å | 1.08Å | |
| C34 | H49 | sing | 1.08Å | 1.08Å | |
| C33 | H48 | sing | 1.08Å | 1.08Å | |
| C32 | H47 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C37 | H53 | sing | 1.09Å | 1.10Å | |
| C37 | H54 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| N7 | H55 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| O6 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 110.5° | 109.5° |
| C17 | C16 | C14 | 115.1° | 109.5° |
| C17 | C16 | C21 | 109.8° | 109.5° |
| C16 | C17 | H22 | 109.2° | 109.4° |
| C16 | C17 | H21 | 109.2° | 109.4° |
| C17 | C16 | H20 | 106.0° | 109.5° |
| C17 | C18 | C19 | 113.7° | 109.5° |
| C18 | C17 | H22 | 109.2° | 109.5° |
| C18 | C17 | H21 | 109.2° | 109.5° |
| C17 | C18 | H24 | 108.4° | 109.5° |
| C17 | C18 | H23 | 108.4° | 109.4° |
| C27 | C22 | C23 | 109.9° | 109.5° |
| C27 | C22 | N6 | 110.6° | 109.5° |
| C22 | C27 | C28 | 111.2° | 109.5° |
| C22 | C27 | O6 | 111.1° | 109.5° |
| C27 | C22 | H32 | 108.5° | 109.5° |
| C22 | C27 | H42 | 104.9° | 109.4° |
| C23 | C22 | N6 | 108.6° | 109.4° |
| C22 | C23 | C24 | 115.3° | 109.4° |
| C23 | C22 | H32 | 108.6° | 109.5° |
| C22 | C23 | H33 | 108.0° | 109.5° |
| C22 | C23 | H34 | 108.0° | 109.5° |
| C22 | N6 | C15 | 124.8° | 120.0° |
| N6 | C22 | H32 | 110.6° | 109.5° |
| C22 | N6 | H31 | 117.6° | 120.0° |
| C27 | C28 | C29 | 111.1° | 109.4° |
| C28 | C27 | O6 | 116.3° | 109.5° |
| C27 | C28 | H44 | 109.1° | 109.5° |
| C27 | C28 | H45 | 109.0° | 109.5° |
| C28 | C27 | H42 | 105.4° | 109.5° |
| C28 | C29 | N7 | 121.3° | 119.9° |
| C28 | C29 | O7 | 121.7° | 120.0° |
| C29 | C28 | H44 | 109.1° | 109.5° |
| C29 | C28 | H45 | 109.1° | 109.5° |
| N7 | C29 | O7 | 116.9° | 120.0° |
| C29 | N7 | C37 | 131.3° | 120.0° |
| C29 | N7 | H55 | 114.3° | 120.0° |
| O6 | C27 | H42 | 107.1° | 109.5° |
| C27 | O6 | H43 | 109.5° | 114.0° |
| C30 | C36 | C37 | 115.6° | 109.4° |
| C36 | C30 | C31 | 120.8° | 120.0° |
| C36 | C30 | C35 | 120.7° | 120.0° |
| C30 | C36 | H51 | 107.9° | 109.5° |
| C30 | C36 | H52 | 107.9° | 109.4° |
| C36 | C37 | N7 | 113.5° | 109.4° |
| C37 | C36 | H51 | 107.9° | 109.5° |
| C37 | C36 | H52 | 107.9° | 109.5° |
| C36 | C37 | H53 | 108.5° | 109.5° |
| C36 | C37 | H54 | 108.5° | 109.5° |
| C30 | C31 | C32 | 120.6° | 119.9° |
| C31 | C30 | C35 | 118.5° | 120.1° |
| C30 | C31 | H46 | 119.7° | 120.0° |
| C31 | C32 | C33 | 120.4° | 120.0° |
| C32 | C31 | H46 | 119.7° | 120.0° |
| C31 | C32 | H47 | 119.8° | 120.0° |
| C30 | C35 | C34 | 120.7° | 120.0° |
| C30 | C35 | H50 | 119.7° | 120.0° |
| C35 | C34 | C33 | 120.3° | 120.0° |
| C34 | C35 | H50 | 119.7° | 120.0° |
| C35 | C34 | H49 | 119.9° | 120.0° |
| C34 | C33 | C32 | 119.4° | 120.0° |
| C33 | C34 | H49 | 119.8° | 120.0° |
| C34 | C33 | H48 | 120.3° | 120.0° |
| C32 | C33 | H48 | 120.3° | 120.0° |
| C33 | C32 | H47 | 119.8° | 120.0° |
| N5 | C12 | O4 | 122.3° | 120.0° |
| N5 | C12 | C9 | 116.5° | 120.0° |
| C12 | N5 | C14 | 119.4° | 120.0° |
| C12 | N5 | H18 | 120.3° | 120.0° |
| O4 | C12 | C9 | 121.2° | 120.0° |
| C12 | C9 | C10 | 102.7° | 109.5° |
| C12 | C9 | N1 | 107.4° | 109.5° |
| C12 | C9 | H9 | 111.1° | 109.5° |
| C15 | C14 | C16 | 116.5° | 109.5° |
| C15 | C14 | N5 | 107.0° | 109.5° |
| C14 | C15 | N6 | 112.8° | 120.0° |
| C14 | C15 | O5 | 124.0° | 120.0° |
| C15 | C14 | H19 | 103.7° | 109.4° |
| C16 | C14 | N5 | 120.1° | 109.5° |
| C14 | C16 | C21 | 113.9° | 109.5° |
| C16 | C14 | H19 | 102.9° | 109.5° |
| C14 | C16 | H20 | 104.9° | 109.5° |
| N5 | C14 | H19 | 104.6° | 109.5° |
| C14 | N5 | H18 | 120.3° | 120.0° |
| C16 | C21 | C20 | 108.6° | 109.5° |
| C21 | C16 | H20 | 106.3° | 109.5° |
| C16 | C21 | H29 | 109.7° | 109.5° |
| C16 | C21 | H30 | 109.7° | 109.5° |
| C21 | C20 | C19 | 111.0° | 109.5° |
| C20 | C21 | H29 | 109.7° | 109.4° |
| C20 | C21 | H30 | 109.7° | 109.5° |
| C21 | C20 | H27 | 109.1° | 109.5° |
| C21 | C20 | H28 | 109.1° | 109.5° |
| C20 | C19 | C18 | 110.8° | 109.5° |
| C19 | C20 | H27 | 109.1° | 109.5° |
| C19 | C20 | H28 | 109.1° | 109.5° |
| C20 | C19 | H25 | 109.1° | 109.5° |
| C20 | C19 | H26 | 109.1° | 109.5° |
| C18 | C19 | H25 | 109.1° | 109.5° |
| C18 | C19 | H26 | 109.1° | 109.5° |
| C19 | C18 | H24 | 108.4° | 109.5° |
| C19 | C18 | H23 | 108.4° | 109.5° |
| N6 | C15 | O5 | 123.2° | 120.0° |
| C15 | N6 | H31 | 117.6° | 120.0° |
| N7 | C37 | H53 | 108.5° | 109.5° |
| N7 | C37 | H54 | 108.4° | 109.5° |
| C37 | N7 | H55 | 114.3° | 120.0° |
| C23 | C24 | C25 | 112.1° | 109.4° |
| C23 | C24 | C26 | 111.9° | 109.4° |
| C24 | C23 | H33 | 108.0° | 109.5° |
| C24 | C23 | H34 | 108.0° | 109.4° |
| C23 | C24 | H35 | 108.2° | 109.5° |
| C25 | C24 | C26 | 106.7° | 109.5° |
| C25 | C24 | H35 | 108.7° | 109.5° |
| C24 | C25 | H36 | 109.5° | 109.5° |
| C24 | C25 | H38 | 109.5° | 109.5° |
| C24 | C25 | H37 | 109.5° | 109.4° |
| C26 | C24 | H35 | 109.1° | 109.5° |
| C24 | C26 | H39 | 109.5° | 109.5° |
| C24 | C26 | H41 | 109.5° | 109.5° |
| C24 | C26 | H40 | 109.5° | 109.4° |
| C10 | C9 | N1 | 110.9° | 109.5° |
| C9 | C10 | C11 | 117.0° | 109.5° |
| C10 | C9 | H9 | 110.9° | 109.5° |
| C9 | C10 | H11 | 107.6° | 109.5° |
| C9 | C10 | H10 | 107.6° | 109.4° |
| C9 | N1 | C1 | 119.0° | 120.0° |
| N1 | C9 | H9 | 113.2° | 109.4° |
| C9 | N1 | H8 | 120.5° | 120.0° |
| C10 | C11 | O3 | 113.9° | 109.5° |
| C11 | C10 | H11 | 107.5° | 109.5° |
| C11 | C10 | H10 | 107.5° | 109.4° |
| C10 | C11 | H13 | 108.3° | 109.5° |
| C10 | C11 | H12 | 108.4° | 109.5° |
| C11 | O3 | N2 | 115.1° | 114.0° |
| O3 | C11 | H13 | 108.4° | 109.5° |
| O3 | C11 | H12 | 108.4° | 109.4° |
| N4 | C13 | N2 | 126.8° | 120.0° |
| N4 | C13 | N3 | 119.1° | 120.0° |
| C13 | N4 | H17 | 120.0° | 120.0° |
| C13 | N4 | H16 | 120.0° | 120.0° |
| N2 | C13 | N3 | 114.1° | 120.0° |
| C13 | N2 | O3 | 123.8° | 120.0° |
| C13 | N2 | H14 | 118.1° | 120.0° |
| C13 | N3 | H15 | 112.0° | 120.0° |
| N1 | C1 | O2 | 115.7° | 120.0° |
| N1 | C1 | O1 | 119.7° | 120.0° |
| C1 | N1 | H8 | 120.5° | 120.0° |
| O2 | C1 | O1 | 124.6° | 120.0° |
| C1 | O2 | C2 | 116.9° | 117.0° |
| O2 | C2 | C3 | 109.5° | 109.5° |
| O2 | C2 | H1 | 109.5° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.5° |
| C2 | C3 | C8 | 120.2° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C3 | C2 | H1 | 109.5° | 109.4° |
| C3 | C2 | H2 | 109.5° | 109.5° |
| C8 | C3 | C4 | 120.1° | 120.0° |
| C3 | C8 | C7 | 119.5° | 120.0° |
| C3 | C8 | H7 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.1° |
| C5 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 120.2° | 120.0° |
| O3 | N2 | H14 | 118.1° | 120.0° |
| H22 | C17 | H21 | 109.5° | 109.5° |
| H44 | C28 | H45 | 109.5° | 109.5° |
| H51 | C36 | H52 | 109.4° | 109.5° |
| H29 | C21 | H30 | 109.5° | 109.5° |
| H27 | C20 | H28 | 109.5° | 109.4° |
| H25 | C19 | H26 | 109.4° | 109.5° |
| H24 | C18 | H23 | 109.5° | 109.5° |
| H53 | C37 | H54 | 109.5° | 109.5° |
| H33 | C23 | H34 | 109.5° | 109.5° |
| H36 | C25 | H38 | 109.5° | 109.5° |
| H36 | C25 | H37 | 109.4° | 109.5° |
| H38 | C25 | H37 | 109.4° | 109.5° |
| H39 | C26 | H41 | 109.5° | 109.5° |
| H39 | C26 | H40 | 109.5° | 109.4° |
| H41 | C26 | H40 | 109.4° | 109.5° |
| H11 | C10 | H10 | 109.5° | 109.5° |
| H13 | C11 | H12 | 109.5° | 109.4° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H17 | N4 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H22 | 120.2° | 120.0° |
| C16 | C17 | C18 | H21 | 120.2° | 120.0° |
| C17 | C16 | C14 | C15 | 11.5° | 60.0° |
| C17 | C16 | C14 | C21 | 128.1° | 120.0° |
| C17 | C16 | C14 | H20 | 116.0° | 120.0° |
| C17 | C16 | C14 | N5 | 143.3° | 60.0° |
| C17 | C16 | C21 | H20 | 114.2° | 120.0° |
| C17 | C16 | C21 | C20 | 66.2° | 60.0° |
| C16 | C17 | C18 | C19 | 49.8° | 60.0° |
| C16 | C17 | H22 | H21 | 119.5° | 119.9° |
| C17 | C16 | C14 | H19 | 101.2° | 180.0° |
| C17 | C16 | C21 | H29 | 174.0° | 180.0° |
| C17 | C16 | C21 | H30 | 53.7° | 60.0° |
| C16 | C17 | C18 | H24 | 170.4° | 60.0° |
| C16 | C17 | C18 | H23 | 70.9° | 180.0° |
| C18 | C17 | C16 | C14 | 170.0° | NaN° |
| C18 | C17 | C16 | C21 | 59.8° | 60.0° |
| C17 | C18 | C19 | C20 | 46.0° | 60.0° |
| C17 | C18 | C19 | H24 | 120.6° | 120.0° |
| C17 | C18 | C19 | H23 | 120.6° | 119.9° |
| C18 | C17 | H22 | H21 | 119.5° | 120.1° |
| C18 | C17 | C16 | H20 | 54.6° | 60.0° |
| C17 | C18 | C19 | H25 | 166.3° | 60.0° |
| C17 | C18 | C19 | H26 | 74.2° | 180.0° |
| C17 | C18 | H24 | H23 | 118.1° | 119.9° |
| C27 | C22 | C23 | N6 | 121.1° | 120.0° |
| C27 | C22 | C23 | H32 | 118.5° | 120.0° |
| C27 | C22 | N6 | H32 | 120.2° | 120.0° |
| C22 | C27 | C28 | O6 | 128.4° | 120.0° |
| C22 | C27 | C28 | H42 | 113.1° | 119.9° |
| C22 | C27 | C28 | C29 | 73.1° | 175.0° |
| C22 | C27 | O6 | H42 | 114.0° | 120.0° |
| C27 | C22 | N6 | C15 | 113.5° | 151.8° |
| C27 | C22 | C23 | C24 | 166.9° | 64.3° |
| C22 | C27 | C28 | H44 | 166.7° | 65.0° |
| C22 | C27 | C28 | H45 | 47.2° | 55.0° |
| C27 | C22 | C23 | H33 | 46.0° | 175.7° |
| C27 | C22 | C23 | H34 | 72.3° | 55.6° |
| C27 | C22 | N6 | H31 | 66.5° | 28.1° |
| C22 | C27 | O6 | H43 | 180.0° | 60.0° |
| C23 | C22 | N6 | H32 | 119.1° | 120.0° |
| C23 | C22 | C27 | C28 | 163.5° | 180.0° |
| C23 | C22 | C27 | O6 | 65.3° | 59.9° |
| C23 | C22 | N6 | C15 | 125.8° | 88.2° |
| C22 | C23 | C24 | H33 | 120.9° | 120.0° |
| C22 | C23 | C24 | H34 | 120.8° | 120.0° |
| C22 | C23 | C24 | C25 | 163.7° | 66.2° |
| C22 | C23 | C24 | C26 | 76.4° | 173.9° |
| C23 | C22 | C27 | H42 | 50.0° | 60.0° |
| C22 | C23 | H33 | H34 | 117.3° | 120.1° |
| C22 | C23 | C24 | H35 | 43.8° | 53.8° |
| C23 | C22 | N6 | H31 | 54.2° | 91.9° |
| N6 | C22 | C27 | C28 | 76.6° | 60.0° |
| N6 | C22 | C27 | O6 | 54.6° | 60.0° |
| C22 | N6 | C15 | C14 | 179.9° | 174.8° |
| C22 | N6 | C15 | H31 | 180.0° | 179.9° |
| C22 | N6 | C15 | O5 | 3.2° | 5.3° |
| N6 | C22 | C23 | C24 | 45.8° | 175.7° |
| N6 | C22 | C27 | H42 | 170.0° | 180.0° |
| N6 | C22 | C23 | H33 | 75.1° | 55.7° |
| N6 | C22 | C23 | H34 | 166.6° | 64.4° |
| C27 | C28 | C29 | H44 | 120.2° | 120.0° |
| C27 | C28 | C29 | H45 | 120.2° | 120.0° |
| C27 | C28 | C29 | N7 | 80.2° | 180.0° |
| C27 | C28 | C29 | O7 | 97.3° | 0.0° |
| C28 | C27 | O6 | H42 | 117.6° | 120.0° |
| C28 | C27 | C22 | H32 | 44.9° | 60.0° |
| C27 | C28 | H44 | H45 | 119.2° | 120.0° |
| C28 | C27 | O6 | H43 | 51.5° | 60.0° |
| C28 | C29 | N7 | O7 | 177.6° | 180.0° |
| C29 | C28 | C27 | O6 | 158.5° | 65.0° |
| C28 | C29 | N7 | C37 | 179.7° | 180.0° |
| C29 | C28 | H44 | H45 | 119.3° | 120.0° |
| C29 | C28 | C27 | H42 | 40.0° | 55.0° |
| C28 | C29 | N7 | H55 | 0.2° | 0.1° |
| C29 | N7 | C37 | C36 | 119.3° | 180.0° |
| C29 | N7 | C37 | H55 | 180.0° | 179.9° |
| N7 | C29 | C28 | H44 | 40.1° | 60.0° |
| N7 | C29 | C28 | H45 | 159.6° | 60.0° |
| C29 | N7 | C37 | H53 | 120.1° | 60.0° |
| C29 | N7 | C37 | H54 | 1.3° | 60.0° |
| O7 | C29 | N7 | C37 | 2.1° | 0.0° |
| O7 | C29 | C28 | H44 | 142.4° | 120.0° |
| O7 | C29 | C28 | H45 | 22.9° | 120.0° |
| O7 | C29 | N7 | H55 | 177.9° | 180.0° |
| O6 | C27 | C22 | H32 | 176.1° | 180.0° |
| O6 | C27 | C28 | H44 | 38.3° | 55.0° |
| O6 | C27 | C28 | H45 | 81.2° | 175.0° |
| C30 | C36 | C37 | H51 | 120.9° | 120.0° |
| C30 | C36 | C37 | H52 | 120.9° | 119.9° |
| C36 | C30 | C31 | C35 | 178.6° | 179.7° |
| C36 | C30 | C31 | C32 | 178.9° | 179.7° |
| C36 | C30 | C35 | C34 | 179.2° | 179.7° |
| C30 | C36 | C37 | N7 | 41.8° | 180.0° |
| C30 | C36 | H51 | H52 | 117.2° | 120.0° |
| C36 | C30 | C31 | H46 | 1.1° | 0.3° |
| C36 | C30 | C35 | H50 | 0.8° | 0.3° |
| C30 | C36 | C37 | H53 | 162.4° | 60.0° |
| C30 | C36 | C37 | H54 | 78.7° | 60.0° |
| C37 | C36 | C30 | C31 | 103.2° | 90.0° |
| C37 | C36 | C30 | C35 | 78.2° | 90.3° |
| C36 | C37 | N7 | H53 | 120.6° | 120.0° |
| C36 | C37 | N7 | H54 | 120.6° | 120.0° |
| C37 | C36 | H51 | H52 | 117.2° | 120.0° |
| C36 | C37 | H53 | H54 | 118.2° | 120.0° |
| C36 | C37 | N7 | H55 | 60.7° | 0.1° |
| C30 | C31 | C32 | H46 | 180.0° | 179.9° |
| C31 | C30 | C35 | C34 | 0.7° | 0.0° |
| C30 | C31 | C32 | C33 | 0.4° | 0.0° |
| C31 | C30 | C36 | H51 | 135.9° | 150.0° |
| C31 | C30 | C36 | H52 | 17.7° | 29.9° |
| C31 | C30 | C35 | H50 | 179.3° | 180.0° |
| C30 | C31 | C32 | H47 | 179.6° | 179.9° |
| C32 | C31 | C30 | C35 | 0.3° | 0.0° |
| C31 | C32 | C33 | C34 | 0.7° | 0.0° |
| C31 | C32 | C33 | H47 | 180.0° | 180.0° |
| C31 | C32 | C33 | H48 | 179.3° | 180.0° |
| C30 | C35 | C34 | H50 | 180.0° | 179.9° |
| C30 | C35 | C34 | C33 | 0.3° | 0.0° |
| C35 | C30 | C36 | H51 | 42.7° | 29.7° |
| C35 | C30 | C36 | H52 | 160.8° | 149.7° |
| C35 | C30 | C31 | H46 | 179.7° | 180.0° |
| C30 | C35 | C34 | H49 | 179.7° | 180.0° |
| C35 | C34 | C33 | H49 | 180.0° | 180.0° |
| C35 | C34 | C33 | C32 | 0.4° | 0.0° |
| C35 | C34 | C33 | H48 | 179.6° | 180.0° |
| C34 | C33 | C32 | H48 | 180.0° | 179.9° |
| C33 | C34 | C35 | H50 | 179.7° | 180.0° |
| C34 | C33 | C32 | H47 | 179.3° | 179.9° |
| C33 | C32 | C31 | H46 | 179.6° | 180.0° |
| C32 | C33 | C34 | H49 | 179.6° | 180.0° |
| N5 | C12 | O4 | C9 | 178.1° | 180.0° |
| C12 | N5 | C14 | C15 | 141.1° | 155.0° |
| C12 | N5 | C14 | C16 | 83.1° | 85.0° |
| C12 | N5 | C14 | H18 | 180.0° | 180.0° |
| N5 | C12 | C9 | C10 | 96.1° | 60.0° |
| N5 | C12 | C9 | N1 | 146.9° | 180.0° |
| C12 | N5 | C14 | H19 | 31.6° | 35.0° |
| N5 | C12 | C9 | H9 | 22.6° | 60.0° |
| O4 | C12 | N5 | C14 | 5.8° | 0.0° |
| O4 | C12 | C9 | C10 | 85.6° | 120.0° |
| O4 | C12 | C9 | N1 | 31.4° | 0.0° |
| O4 | C12 | C9 | H9 | 155.7° | 120.0° |
| O4 | C12 | N5 | H18 | 174.2° | 180.0° |
| C9 | C12 | N5 | C14 | 176.0° | 180.0° |
| C12 | C9 | C10 | N1 | 114.5° | 120.0° |
| C12 | C9 | C10 | H9 | 118.8° | 120.0° |
| C12 | C9 | N1 | H9 | 123.0° | 120.0° |
| C12 | C9 | C10 | C11 | 169.3° | 175.0° |
| C12 | C9 | N1 | C1 | 97.2° | 155.0° |
| C12 | C9 | C10 | H11 | 69.6° | 55.0° |
| C12 | C9 | C10 | H10 | 48.2° | 65.0° |
| C9 | C12 | N5 | H18 | 4.0° | 0.0° |
| C12 | C9 | N1 | H8 | 82.8° | 25.0° |
| C15 | C14 | C16 | N5 | 131.8° | 120.0° |
| C15 | C14 | C16 | H19 | 112.7° | 119.9° |
| C15 | C14 | N5 | H19 | 109.6° | 120.0° |
| C15 | C14 | C16 | C21 | 116.7° | 180.0° |
| C14 | C15 | N6 | O5 | 177.0° | 180.0° |
| C15 | C14 | C16 | H20 | 127.5° | 60.0° |
| C15 | C14 | N5 | H18 | 38.9° | 25.0° |
| C14 | C15 | N6 | H31 | 0.2° | 5.2° |
| C16 | C14 | N5 | H19 | 114.7° | 120.0° |
| C14 | C16 | C21 | H20 | 115.0° | 120.0° |
| C14 | C16 | C21 | C20 | 163.0° | 180.0° |
| C16 | C14 | C15 | N6 | 131.2° | 60.0° |
| C16 | C14 | C15 | O5 | 51.8° | 120.1° |
| C14 | C16 | C17 | H22 | 69.9° | 60.0° |
| C14 | C16 | C17 | H21 | 49.8° | 60.0° |
| C14 | C16 | C21 | H29 | 43.2° | 60.1° |
| C14 | C16 | C21 | H30 | 77.1° | 60.0° |
| C16 | C14 | N5 | H18 | 96.9° | 95.0° |
| N5 | C14 | C16 | C21 | 15.2° | 60.0° |
| N5 | C14 | C15 | N6 | 91.2° | 180.0° |
| N5 | C14 | C15 | O5 | 85.8° | 0.0° |
| N5 | C14 | C16 | H20 | 100.7° | 180.0° |
| C16 | C21 | C20 | H29 | 119.9° | 120.0° |
| C16 | C21 | C20 | H30 | 119.9° | 120.0° |
| C16 | C21 | C20 | C19 | 62.4° | 60.0° |
| C21 | C16 | C17 | H22 | 60.3° | 180.0° |
| C21 | C16 | C17 | H21 | 180.0° | 60.0° |
| C21 | C16 | C14 | H19 | 130.7° | 60.0° |
| C16 | C21 | H29 | H30 | 120.4° | 120.0° |
| C16 | C21 | C20 | H27 | 57.8° | 180.0° |
| C16 | C21 | C20 | H28 | 177.3° | 60.0° |
| C21 | C20 | C19 | H27 | 120.2° | 120.0° |
| C21 | C20 | C19 | H28 | 120.3° | 120.0° |
| C21 | C20 | C19 | C18 | 51.6° | 60.0° |
| C20 | C21 | C16 | H20 | 48.0° | 60.0° |
| C20 | C21 | H29 | H30 | 120.4° | 120.0° |
| C21 | C20 | H27 | H28 | 119.3° | 120.0° |
| C21 | C20 | C19 | H25 | 171.9° | 60.0° |
| C21 | C20 | C19 | H26 | 68.6° | 180.0° |
| C20 | C19 | C18 | H25 | 120.2° | 120.0° |
| C20 | C19 | C18 | H26 | 120.2° | 120.0° |
| C19 | C20 | C21 | H29 | 177.7° | 180.0° |
| C19 | C20 | C21 | H30 | 57.4° | 60.0° |
| C19 | C20 | H27 | H28 | 119.3° | 120.0° |
| C20 | C19 | H25 | H26 | 119.4° | 120.0° |
| C20 | C19 | C18 | H24 | 166.6° | 60.0° |
| C20 | C19 | C18 | H23 | 74.6° | 180.0° |
| C19 | C18 | C17 | H22 | 70.4° | 180.0° |
| C19 | C18 | C17 | H21 | 169.9° | 60.0° |
| C18 | C19 | C20 | H27 | 68.6° | 180.0° |
| C18 | C19 | C20 | H28 | 171.9° | 60.0° |
| C18 | C19 | H25 | H26 | 119.4° | 120.0° |
| C19 | C18 | H24 | H23 | 118.1° | 120.0° |
| C15 | N6 | C22 | H32 | 6.7° | 31.8° |
| N6 | C15 | C14 | H19 | 19.0° | 60.0° |
| O5 | C15 | C14 | H19 | 164.1° | 120.0° |
| O5 | C15 | N6 | H31 | 176.8° | 174.8° |
| N7 | C37 | C36 | H51 | 79.1° | 60.0° |
| N7 | C37 | C36 | H52 | 162.8° | 60.1° |
| N7 | C37 | H53 | H54 | 118.2° | 120.0° |
| C23 | C24 | C25 | C26 | 122.8° | 119.9° |
| C23 | C24 | C25 | H35 | 119.6° | 120.0° |
| C23 | C24 | C26 | H35 | 119.7° | 120.0° |
| C24 | C23 | C22 | H32 | 74.6° | 55.7° |
| C24 | C23 | H33 | H34 | 117.4° | 120.0° |
| C23 | C24 | C25 | H36 | 180.0° | 63.7° |
| C23 | C24 | C25 | H38 | 60.0° | 56.3° |
| C23 | C24 | C25 | H37 | 60.0° | 176.3° |
| C23 | C24 | C26 | H39 | 180.0° | 60.1° |
| C23 | C24 | C26 | H41 | 60.0° | 60.0° |
| C23 | C24 | C26 | H40 | 60.0° | 180.0° |
| C25 | C24 | C26 | H35 | 117.3° | 120.0° |
| C25 | C24 | C23 | H33 | 42.9° | 53.8° |
| C25 | C24 | C23 | H34 | 75.5° | 173.9° |
| C24 | C25 | H36 | H38 | 120.0° | 120.0° |
| C24 | C25 | H36 | H37 | 120.0° | 120.0° |
| C24 | C25 | H38 | H37 | 120.0° | 120.0° |
| C25 | C24 | C26 | H39 | 57.0° | 180.0° |
| C25 | C24 | C26 | H41 | 63.0° | 59.9° |
| C25 | C24 | C26 | H40 | 177.0° | 60.0° |
| C26 | C24 | C23 | H33 | 162.7° | 66.1° |
| C26 | C24 | C23 | H34 | 44.4° | 53.9° |
| C26 | C24 | C25 | H36 | 57.2° | 56.2° |
| C26 | C24 | C25 | H38 | 177.2° | 176.3° |
| C26 | C24 | C25 | H37 | 62.8° | 63.7° |
| C24 | C26 | H39 | H41 | 120.0° | 120.0° |
| C24 | C26 | H39 | H40 | 120.0° | 120.0° |
| C24 | C26 | H41 | H40 | 120.0° | 120.0° |
| C10 | C9 | N1 | H9 | 125.4° | 120.0° |
| C9 | C10 | C11 | H11 | 121.1° | 120.0° |
| C9 | C10 | C11 | H10 | 121.1° | 119.9° |
| C9 | C10 | C11 | O3 | 41.8° | 180.0° |
| C10 | C9 | N1 | C1 | 151.3° | 85.0° |
| C9 | C10 | H11 | H10 | 116.6° | 120.0° |
| C9 | C10 | C11 | H13 | 78.8° | 60.0° |
| C9 | C10 | C11 | H12 | 162.5° | 60.0° |
| C10 | C9 | N1 | H8 | 28.7° | 95.0° |
| N1 | C9 | C10 | C11 | 76.2° | 65.0° |
| C9 | N1 | C1 | H8 | 180.0° | 180.0° |
| C9 | N1 | C1 | O2 | 179.9° | 179.9° |
| C9 | N1 | C1 | O1 | 0.4° | 0.3° |
| N1 | C9 | C10 | H11 | 44.9° | 175.0° |
| N1 | C9 | C10 | H10 | 162.8° | 55.0° |
| C10 | C11 | O3 | H13 | 120.6° | 120.0° |
| C10 | C11 | O3 | H12 | 120.7° | 120.0° |
| C10 | C11 | O3 | N2 | 78.6° | 180.0° |
| C11 | C10 | C9 | H9 | 50.5° | 55.0° |
| C11 | C10 | H11 | H10 | 116.6° | 120.0° |
| C10 | C11 | H13 | H12 | 118.0° | 120.0° |
| C11 | O3 | N2 | C13 | 92.4° | 180.0° |
| O3 | C11 | C10 | H11 | 162.9° | 60.0° |
| O3 | C11 | C10 | H10 | 79.3° | 60.1° |
| O3 | C11 | H13 | H12 | 118.0° | 120.0° |
| C11 | O3 | N2 | H14 | 87.6° | 0.0° |
| N4 | C13 | N2 | N3 | 179.6° | 180.0° |
| N4 | C13 | N2 | O3 | 178.3° | 180.0° |
| N4 | C13 | N2 | H14 | 1.7° | 0.0° |
| N4 | C13 | N3 | H15 | 179.6° | 180.0° |
| C13 | N4 | H17 | H16 | 180.0° | 180.0° |
| C13 | N2 | O3 | H14 | 180.0° | 180.0° |
| N2 | C13 | N3 | H15 | 0.0° | 0.0° |
| N2 | C13 | N4 | H17 | 179.6° | 0.0° |
| N2 | C13 | N4 | H16 | 0.4° | 180.0° |
| N3 | C13 | N2 | O3 | 2.1° | 0.0° |
| N3 | C13 | N2 | H14 | 177.9° | 180.0° |
| N3 | C13 | N4 | H17 | 0.0° | 180.0° |
| N3 | C13 | N4 | H16 | 180.0° | 0.0° |
| N1 | C1 | O2 | O1 | 179.5° | 179.8° |
| N1 | C1 | O2 | C2 | 175.5° | 180.0° |
| C1 | N1 | C9 | H9 | 25.9° | 35.0° |
| C1 | O2 | C2 | C3 | 79.8° | 180.0° |
| C1 | O2 | C2 | H1 | 40.2° | 60.1° |
| C1 | O2 | C2 | H2 | 160.2° | 60.0° |
| O2 | C1 | N1 | H8 | 0.1° | 0.0° |
| O1 | C1 | O2 | C2 | 4.0° | 0.2° |
| O1 | C1 | N1 | H8 | 179.6° | 179.7° |
| O2 | C2 | C3 | H1 | 120.0° | 120.0° |
| O2 | C2 | C3 | H2 | 120.0° | 120.0° |
| O2 | C2 | C3 | C8 | 9.0° | 90.0° |
| O2 | C2 | C3 | C4 | 171.4° | 89.7° |
| O2 | C2 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | C8 | C4 | 179.6° | 179.7° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C8 | C7 | 179.9° | 179.8° |
| C3 | C2 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3 | 0.0° | 0.1° |
| C2 | C3 | C8 | H7 | 0.1° | 0.1° |
| C8 | C3 | C4 | C5 | 0.5° | 0.3° |
| C3 | C8 | C7 | C6 | 0.1° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C8 | C3 | C2 | H1 | 129.0° | 30.0° |
| C8 | C3 | C2 | H2 | 111.0° | 150.0° |
| C8 | C3 | C4 | H3 | 179.5° | 179.7° |
| C3 | C8 | C7 | H6 | 179.9° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.5° |
| C4 | C3 | C2 | H1 | 51.4° | 150.3° |
| C4 | C3 | C2 | H2 | 68.6° | 30.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C8 | H7 | 179.5° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 179.6° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.2° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.7° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C7 | C6 | C5 | H4 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 179.9° | 179.8° |
| C8 | C7 | C6 | H5 | 179.7° | 179.9° |
| N2 | O3 | C11 | H13 | 160.7° | 60.0° |
| N2 | O3 | C11 | H12 | 42.0° | 60.0° |
| H22 | C17 | C16 | H20 | 174.7° | 60.0° |
| H22 | C17 | C18 | H24 | 50.2° | 60.0° |
| H22 | C17 | C18 | H23 | 168.9° | 60.0° |
| H21 | C17 | C16 | H20 | 65.6° | 180.0° |
| H21 | C17 | C18 | H24 | 69.5° | 180.0° |
| H21 | C17 | C18 | H23 | 49.3° | 60.0° |
| H32 | C22 | C27 | H42 | 68.6° | 60.0° |
| H32 | C22 | C23 | H33 | 164.6° | 64.3° |
| H32 | C22 | C23 | H34 | 46.3° | 175.6° |
| H32 | C22 | N6 | H31 | 173.3° | 148.1° |
| H44 | C28 | C27 | H42 | 80.2° | 175.0° |
| H45 | C28 | C27 | H42 | 160.3° | 64.9° |
| H42 | C27 | O6 | H43 | 66.0° | 180.0° |
| H51 | C36 | C37 | H53 | 41.5° | 180.0° |
| H51 | C36 | C37 | H54 | 160.3° | 60.0° |
| H52 | C36 | C37 | H53 | 76.7° | 59.9° |
| H52 | C36 | C37 | H54 | 42.2° | 180.0° |
| H46 | C31 | C32 | H47 | 0.3° | 0.0° |
| H50 | C35 | C34 | H49 | 0.3° | 0.0° |
| H49 | C34 | C33 | H48 | 0.4° | 0.0° |
| H48 | C33 | C32 | H47 | 0.7° | 0.0° |
| H19 | C14 | C16 | H20 | 14.8° | 60.0° |
| H19 | C14 | N5 | H18 | 148.4° | 145.0° |
| H20 | C16 | C21 | H29 | 71.8° | 59.9° |
| H20 | C16 | C21 | H30 | 167.9° | 180.0° |
| H29 | C21 | C20 | H27 | 62.1° | 60.0° |
| H29 | C21 | C20 | H28 | 57.5° | 60.0° |
| H30 | C21 | C20 | H27 | 177.7° | 60.1° |
| H30 | C21 | C20 | H28 | 62.8° | NaN° |
| H27 | C20 | C19 | H25 | 51.6° | 60.0° |
| H27 | C20 | C19 | H26 | 171.2° | 60.0° |
| H28 | C20 | C19 | H25 | 67.9° | 180.0° |
| H28 | C20 | C19 | H26 | 51.7° | 60.0° |
| H25 | C19 | C18 | H24 | 73.1° | 180.0° |
| H25 | C19 | C18 | H23 | 45.6° | 59.9° |
| H26 | C19 | C18 | H24 | 46.4° | 60.0° |
| H26 | C19 | C18 | H23 | 165.2° | 60.1° |
| H53 | C37 | N7 | H55 | 59.9° | 119.9° |
| H54 | C37 | N7 | H55 | 178.7° | 120.1° |
| H33 | C23 | C24 | H35 | 77.0° | 173.8° |
| H34 | C23 | C24 | H35 | 164.7° | 66.1° |
| H35 | C24 | C25 | H36 | 60.4° | 176.3° |
| H35 | C24 | C25 | H38 | 59.7° | 63.7° |
| H35 | C24 | C25 | H37 | 179.6° | 56.3° |
| H35 | C24 | C26 | H39 | 60.3° | 60.0° |
| H35 | C24 | C26 | H41 | 179.7° | 180.0° |
| H35 | C24 | C26 | H40 | 59.7° | 60.0° |
| H36 | C25 | H38 | H37 | 119.9° | 120.0° |
| H39 | C26 | H41 | H40 | 120.0° | 120.0° |
| H9 | C9 | C10 | H11 | 171.5° | 65.0° |
| H9 | C9 | C10 | H10 | 70.6° | 174.9° |
| H9 | C9 | N1 | H8 | 154.2° | 145.0° |
| H11 | C10 | C11 | H13 | 42.3° | 180.0° |
| H11 | C10 | C11 | H12 | 76.4° | 60.0° |
| H10 | C10 | C11 | H13 | 160.1° | 60.0° |
| H10 | C10 | C11 | H12 | 41.4° | 179.9° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| H4 | C5 | C6 | H5 | 0.4° | 0.1° |
| H5 | C6 | C7 | H6 | 0.4° | 0.0° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
