PRD_000912
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 0.00Å | |
| C1 | O2 | sing | 1.35Å | 0.00Å | |
| O2 | C2 | sing | 1.45Å | 0.00Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C2 | H2 | sing | 1.09Å | 0.00Å | |
| C3 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 0.00Å | |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 0.00Å | |
| C6 | C7 | sing | 1.38Å | 0.00Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 0.00Å | |
| C7 | C8 | doub | 1.38Å | 0.00Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 0.00Å | |
| C8 | H7 | sing | 1.08Å | 0.00Å | |
| N1 | C9 | sing | 1.47Å | 0.00Å | |
| N1 | H8 | sing | 0.97Å | 0.00Å | |
| C9 | C10 | sing | 1.51Å | 0.00Å | |
| C9 | C11 | sing | 1.53Å | 0.00Å | |
| C9 | H9 | sing | 1.09Å | 0.00Å | |
| C10 | O3 | doub | 1.21Å | 0.00Å | |
| C11 | O4 | sing | 1.43Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C11 | H10 | sing | 1.09Å | 0.00Å | |
| O4 | H11 | sing | 0.97Å | 0.00Å | |
| C12 | H12 | sing | 1.09Å | 0.00Å | |
| C12 | H13 | sing | 1.09Å | 0.00Å | |
| C12 | H14 | sing | 1.09Å | 0.00Å | |
| N2 | C13 | sing | 1.46Å | 0.00Å | |
| N2 | H15 | sing | 0.97Å | 0.00Å | |
| C13 | C14 | sing | 1.51Å | 0.00Å | |
| C13 | C15 | sing | 1.53Å | 0.00Å | |
| C13 | H16 | sing | 1.09Å | 0.00Å | |
| C14 | O5 | doub | 1.21Å | 0.00Å | |
| C15 | O6 | sing | 1.43Å | 0.00Å | |
| C15 | H17 | sing | 1.09Å | 0.00Å | |
| C15 | H18 | sing | 1.09Å | 0.00Å | |
| O6 | H19 | sing | 0.97Å | 0.00Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.22Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | C19 | sing | 1.46Å | 1.47Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | O8 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| N5 | C24 | sing | 1.46Å | 1.47Å | |
| N5 | H34 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| O10 | C34 | doub | 1.21Å | 1.22Å | |
| N8 | C34 | sing | 1.35Å | 1.33Å | |
| C34 | C33 | sing | 1.51Å | 1.50Å | |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | N7 | sing | 1.47Å | 1.47Å | |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| C30 | N6 | doub | 1.28Å | 1.26Å | |
| C30 | H45 | sing | 1.08Å | 1.08Å | |
| N6 | H46 | sing | 0.97Å | 1.00Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| N7 | H48 | sing | 0.97Å | 1.00Å | |
| C32 | H49 | sing | 1.09Å | 1.10Å | |
| C32 | H50 | sing | 1.09Å | 1.10Å | |
| C33 | H51 | sing | 1.09Å | 1.10Å | |
| C33 | H52 | sing | 1.09Å | 1.10Å | |
| N8 | H53 | sing | 0.97Å | 1.00Å | |
| N8 | H54 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 0.00Å | |
| C10 | N2 | sing | 1.35Å | 0.00Å | |
| C14 | N3 | sing | 1.35Å | 42.26Å | |
| C17 | N4 | sing | 1.35Å | 1.34Å | |
| C20 | N5 | sing | 1.35Å | 1.34Å | |
| C25 | N7 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 90.0° | 120.0° |
| O1 | C1 | N1 | 90.0° | 120.0° |
| C1 | O2 | C2 | 90.0° | 117.0° |
| O2 | C1 | N1 | 90.0° | 120.0° |
| O2 | C2 | C3 | 90.0° | 109.4° |
| O2 | C2 | H1 | 90.0° | 109.4° |
| O2 | C2 | H2 | 90.0° | 109.5° |
| C3 | C2 | H1 | 90.0° | 109.5° |
| C3 | C2 | H2 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 120.0° |
| C2 | C3 | C8 | 90.0° | 120.0° |
| H1 | C2 | H2 | 90.0° | 109.5° |
| C4 | C3 | C8 | 90.0° | 120.0° |
| C3 | C4 | C5 | 90.0° | 120.0° |
| C3 | C4 | H3 | 90.0° | 120.0° |
| C3 | C8 | C7 | 90.0° | 120.0° |
| C3 | C8 | H7 | 90.0° | 120.0° |
| C5 | C4 | H3 | 90.0° | 120.0° |
| C4 | C5 | C6 | 90.0° | 120.0° |
| C4 | C5 | H4 | 90.0° | 120.0° |
| C6 | C5 | H4 | 90.0° | 120.1° |
| C5 | C6 | C7 | 90.0° | 120.0° |
| C5 | C6 | H5 | 90.0° | 119.9° |
| C7 | C6 | H5 | 90.0° | 120.0° |
| C6 | C7 | C8 | 90.0° | 120.0° |
| C6 | C7 | H6 | 90.0° | 120.0° |
| C8 | C7 | H6 | 90.0° | 120.0° |
| C7 | C8 | H7 | 90.0° | 120.0° |
| C9 | N1 | H8 | 90.0° | 120.0° |
| N1 | C9 | C10 | 90.0° | 109.5° |
| N1 | C9 | C11 | 90.0° | 109.5° |
| N1 | C9 | H9 | 90.0° | 109.4° |
| C9 | N1 | C1 | 90.0° | 120.0° |
| H8 | N1 | C1 | 90.0° | 120.0° |
| C10 | C9 | C11 | 90.0° | 109.5° |
| C10 | C9 | H9 | 90.0° | 109.5° |
| C9 | C10 | O3 | 90.0° | 120.0° |
| C9 | C10 | N2 | 90.0° | 120.0° |
| C11 | C9 | H9 | 90.0° | 109.5° |
| C9 | C11 | O4 | 90.0° | 109.4° |
| C9 | C11 | C12 | 90.0° | 109.5° |
| C9 | C11 | H10 | 90.0° | 109.4° |
| O3 | C10 | N2 | 90.0° | 120.0° |
| O4 | C11 | C12 | 90.0° | 109.5° |
| O4 | C11 | H10 | 90.0° | 109.5° |
| C11 | O4 | H11 | 90.0° | 114.0° |
| C12 | C11 | H10 | 90.0° | 109.5° |
| C11 | C12 | H12 | 90.0° | 109.4° |
| C11 | C12 | H13 | 90.0° | 109.4° |
| C11 | C12 | H14 | 90.0° | 109.5° |
| H12 | C12 | H13 | 90.0° | 109.5° |
| H12 | C12 | H14 | 90.0° | 109.5° |
| H13 | C12 | H14 | 90.0° | 109.5° |
| C13 | N2 | H15 | 90.0° | 120.0° |
| N2 | C13 | C14 | 90.0° | 109.5° |
| N2 | C13 | C15 | 90.0° | 109.5° |
| N2 | C13 | H16 | 90.0° | 109.4° |
| C13 | N2 | C10 | 90.0° | 120.0° |
| H15 | N2 | C10 | 90.0° | 120.0° |
| C14 | C13 | C15 | 90.0° | 109.5° |
| C14 | C13 | H16 | 90.0° | 109.5° |
| C13 | C14 | O5 | 90.0° | 120.0° |
| C13 | C14 | N3 | 90.0° | 120.0° |
| C15 | C13 | H16 | 90.0° | 109.5° |
| C13 | C15 | O6 | 90.0° | 109.4° |
| C13 | C15 | H17 | 90.0° | 109.4° |
| C13 | C15 | H18 | 90.0° | 109.5° |
| O5 | C14 | N3 | 90.0° | 120.0° |
| O6 | C15 | H17 | 90.0° | 109.5° |
| O6 | C15 | H18 | 90.0° | 109.5° |
| C15 | O6 | H19 | 90.0° | 114.0° |
| H17 | C15 | H18 | 90.0° | 109.5° |
| C16 | N3 | H20 | 149.2° | 120.0° |
| N3 | C16 | C17 | 110.2° | 109.5° |
| N3 | C16 | C18 | 109.8° | 109.5° |
| N3 | C16 | H21 | 109.1° | 109.5° |
| C16 | N3 | C14 | 61.6° | 120.0° |
| H20 | N3 | C14 | 149.2° | 120.0° |
| C17 | C16 | C18 | 111.1° | 109.5° |
| C17 | C16 | H21 | 108.4° | 109.5° |
| C16 | C17 | O7 | 120.8° | 120.0° |
| C16 | C17 | N4 | 117.2° | 120.0° |
| C18 | C16 | H21 | 108.2° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| C16 | C18 | H23 | 109.5° | 109.5° |
| C16 | C18 | H24 | 109.5° | 109.5° |
| O7 | C17 | N4 | 121.9° | 120.0° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H22 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.4° | 109.5° |
| C19 | N4 | H25 | 118.8° | 120.0° |
| N4 | C19 | C20 | 114.0° | 109.5° |
| N4 | C19 | C21 | 105.7° | 109.4° |
| N4 | C19 | H26 | 109.8° | 109.5° |
| C19 | N4 | C17 | 122.4° | 120.0° |
| H25 | N4 | C17 | 118.8° | 120.0° |
| C20 | C19 | C21 | 109.1° | 109.4° |
| C20 | C19 | H26 | 109.2° | 109.5° |
| C19 | C20 | O8 | 119.8° | 120.0° |
| C19 | C20 | N5 | 116.8° | 120.0° |
| C21 | C19 | H26 | 108.9° | 109.5° |
| C19 | C21 | C22 | 111.5° | 109.4° |
| C19 | C21 | C23 | 111.7° | 109.5° |
| C19 | C21 | H27 | 107.4° | 109.5° |
| O8 | C20 | N5 | 123.3° | 119.9° |
| C22 | C21 | C23 | 111.1° | 109.5° |
| C22 | C21 | H27 | 107.5° | 109.5° |
| C21 | C22 | H28 | 109.5° | 109.5° |
| C21 | C22 | H29 | 109.4° | 109.4° |
| C21 | C22 | H30 | 109.4° | 109.4° |
| C23 | C21 | H27 | 107.4° | 109.5° |
| C21 | C23 | H31 | 109.5° | 109.5° |
| C21 | C23 | H32 | 109.5° | 109.5° |
| C21 | C23 | H33 | 109.5° | 109.5° |
| H28 | C22 | H29 | 109.5° | 109.5° |
| H28 | C22 | H30 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H31 | C23 | H32 | 109.5° | 109.5° |
| H31 | C23 | H33 | 109.5° | 109.4° |
| H32 | C23 | H33 | 109.5° | 109.5° |
| C24 | N5 | H34 | 118.4° | 120.0° |
| N5 | C24 | C25 | 111.9° | 109.5° |
| N5 | C24 | C26 | 104.8° | 109.5° |
| N5 | C24 | H35 | 110.5° | 109.5° |
| C24 | N5 | C20 | 123.1° | 120.0° |
| H34 | N5 | C20 | 118.4° | 119.9° |
| C25 | C24 | C26 | 110.2° | 109.5° |
| C25 | C24 | H35 | 109.8° | 109.4° |
| C24 | C25 | O9 | 121.2° | 120.0° |
| C24 | C25 | N7 | 116.1° | 120.0° |
| C26 | C24 | H35 | 109.5° | 109.5° |
| C24 | C26 | C27 | 113.9° | 109.5° |
| C24 | C26 | H36 | 108.3° | 109.4° |
| C24 | C26 | H37 | 108.3° | 109.5° |
| O9 | C25 | N7 | 122.8° | 120.0° |
| C27 | C26 | H36 | 108.4° | 109.5° |
| C27 | C26 | H37 | 108.3° | 109.5° |
| C26 | C27 | C28 | 110.0° | 109.5° |
| C26 | C27 | C29 | 114.0° | 109.5° |
| C26 | C27 | H38 | 107.8° | 109.5° |
| H36 | C26 | H37 | 109.5° | 109.5° |
| C28 | C27 | C29 | 109.1° | 109.5° |
| C28 | C27 | H38 | 108.0° | 109.5° |
| C27 | C28 | H39 | 109.5° | 109.5° |
| C27 | C28 | H40 | 109.4° | 109.5° |
| C27 | C28 | H41 | 109.5° | 109.5° |
| C29 | C27 | H38 | 107.8° | 109.5° |
| C27 | C29 | H42 | 109.5° | 109.4° |
| C27 | C29 | H43 | 109.5° | 109.4° |
| C27 | C29 | H44 | 109.5° | 109.5° |
| H39 | C28 | H40 | 109.4° | 109.4° |
| H39 | C28 | H41 | 109.5° | 109.4° |
| H40 | C28 | H41 | 109.5° | 109.5° |
| H42 | C29 | H43 | 109.5° | 109.5° |
| H42 | C29 | H44 | 109.4° | 109.5° |
| H43 | C29 | H44 | 109.5° | 109.5° |
| O10 | C34 | N8 | 124.6° | 120.0° |
| O10 | C34 | C33 | 118.7° | 120.0° |
| N8 | C34 | C33 | 116.7° | 120.0° |
| C34 | N8 | H53 | 120.0° | 120.0° |
| C34 | N8 | H54 | 120.0° | 120.0° |
| C34 | C33 | C32 | 104.4° | 109.5° |
| C34 | C33 | H51 | 110.7° | 109.5° |
| C34 | C33 | H52 | 110.7° | 109.5° |
| C33 | C32 | C31 | 112.1° | 109.5° |
| C33 | C32 | H49 | 108.8° | 109.5° |
| C33 | C32 | H50 | 108.8° | 109.5° |
| C32 | C33 | H51 | 110.7° | 109.5° |
| C32 | C33 | H52 | 110.7° | 109.4° |
| C32 | C31 | N7 | 102.1° | 109.5° |
| C32 | C31 | C30 | 107.5° | 109.5° |
| C32 | C31 | H47 | 109.0° | 109.4° |
| C31 | C32 | H49 | 108.8° | 109.4° |
| C31 | C32 | H50 | 108.8° | 109.5° |
| N7 | C31 | C30 | 118.7° | 109.5° |
| N7 | C31 | H47 | 109.8° | 109.5° |
| C31 | N7 | H48 | 117.4° | 120.0° |
| C31 | N7 | C25 | 125.2° | 120.0° |
| C31 | C30 | N6 | 117.4° | 120.0° |
| C31 | C30 | H45 | 121.3° | 120.0° |
| C30 | C31 | H47 | 109.2° | 109.4° |
| N6 | C30 | H45 | 121.3° | 120.0° |
| C30 | N6 | H46 | 112.0° | 120.0° |
| H48 | N7 | C25 | 117.4° | 120.0° |
| H49 | C32 | H50 | 109.5° | 109.5° |
| H51 | C33 | H52 | 109.5° | 109.5° |
| H53 | N8 | H54 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 90.0° | 179.7° |
| O1 | C1 | O2 | C2 | 90.0° | 0.0° |
| O1 | C1 | N1 | C9 | 90.0° | 0.0° |
| O1 | C1 | N1 | H8 | 90.0° | 180.0° |
| C1 | O2 | C2 | C3 | 90.0° | 180.0° |
| C1 | O2 | C2 | H1 | 90.0° | 60.0° |
| C1 | O2 | C2 | H2 | 90.0° | 60.0° |
| O2 | C1 | N1 | C9 | 90.0° | 179.7° |
| O2 | C1 | N1 | H8 | 90.0° | 0.3° |
| O2 | C2 | C3 | H1 | 90.0° | 119.9° |
| O2 | C2 | C3 | H2 | 90.0° | 120.0° |
| O2 | C2 | H1 | H2 | 90.0° | 120.0° |
| O2 | C2 | C3 | C4 | 90.0° | 90.0° |
| O2 | C2 | C3 | C8 | 90.0° | 90.3° |
| C2 | O2 | C1 | N1 | 90.0° | 179.7° |
| C3 | C2 | H1 | H2 | 90.0° | 120.0° |
| C2 | C3 | C4 | C8 | 90.0° | 179.7° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C2 | C3 | C4 | H3 | 90.0° | 0.1° |
| C2 | C3 | C8 | C7 | 90.0° | 179.8° |
| C2 | C3 | C8 | H7 | 90.0° | 0.0° |
| H1 | C2 | C3 | C4 | 90.0° | 29.9° |
| H1 | C2 | C3 | C8 | 90.0° | 149.8° |
| H2 | C2 | C3 | C4 | 90.0° | 150.0° |
| H2 | C2 | C3 | C8 | 90.0° | 29.7° |
| C3 | C4 | C5 | H3 | 90.0° | 179.9° |
| C3 | C4 | C5 | C6 | 90.0° | 0.0° |
| C3 | C4 | C5 | H4 | 90.0° | 180.0° |
| C4 | C3 | C8 | C7 | 90.0° | 0.4° |
| C4 | C3 | C8 | H7 | 90.0° | 179.7° |
| C8 | C3 | C4 | C5 | 90.0° | 0.3° |
| C8 | C3 | C4 | H3 | 90.0° | 179.8° |
| C3 | C8 | C7 | C6 | 90.0° | 0.4° |
| C3 | C8 | C7 | H7 | 90.0° | 179.8° |
| C3 | C8 | C7 | H6 | 90.0° | 179.7° |
| C4 | C5 | C6 | H4 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 0.0° |
| C4 | C5 | C6 | H5 | 90.0° | 180.0° |
| H3 | C4 | C5 | C6 | 90.0° | 180.0° |
| H3 | C4 | C5 | H4 | 90.0° | 0.0° |
| C5 | C6 | C7 | H5 | 90.0° | 180.0° |
| C5 | C6 | C7 | C8 | 90.0° | 0.1° |
| C5 | C6 | C7 | H6 | 90.0° | 180.0° |
| H4 | C5 | C6 | C7 | 90.0° | 180.0° |
| H4 | C5 | C6 | H5 | 90.0° | 0.1° |
| C6 | C7 | C8 | H6 | 90.0° | 179.9° |
| C6 | C7 | C8 | H7 | 90.0° | 179.8° |
| H5 | C6 | C7 | C8 | 90.0° | 179.9° |
| H5 | C6 | C7 | H6 | 90.0° | 0.0° |
| H6 | C7 | C8 | H7 | 90.0° | 0.1° |
| C9 | N1 | H8 | C1 | 90.0° | 180.0° |
| N1 | C9 | C10 | C11 | 90.0° | 120.0° |
| N1 | C9 | C10 | H9 | 90.0° | 119.9° |
| N1 | C9 | C11 | H9 | 90.0° | 120.0° |
| N1 | C9 | C10 | O3 | 90.0° | 2.6° |
| N1 | C9 | C11 | O4 | 90.0° | 59.6° |
| N1 | C9 | C11 | C12 | 90.0° | 60.4° |
| N1 | C9 | C11 | H10 | 90.0° | 179.6° |
| N1 | C9 | C10 | N2 | 90.0° | 177.4° |
| H8 | N1 | C9 | C10 | 90.0° | 25.0° |
| H8 | N1 | C9 | C11 | 90.0° | 95.0° |
| H8 | N1 | C9 | H9 | 90.0° | 145.0° |
| C10 | C9 | C11 | H9 | 90.0° | 120.0° |
| C9 | C10 | O3 | N2 | 90.0° | 180.0° |
| C10 | C9 | C11 | O4 | 90.0° | 60.4° |
| C10 | C9 | C11 | C12 | 90.0° | 179.6° |
| C10 | C9 | C11 | H10 | 90.0° | 59.5° |
| C9 | C10 | N2 | C13 | 90.0° | 175.0° |
| C9 | C10 | N2 | H15 | 90.0° | 5.0° |
| C10 | C9 | N1 | C1 | 90.0° | 155.0° |
| C11 | C9 | C10 | O3 | 90.0° | 117.5° |
| C9 | C11 | O4 | C12 | 90.0° | 120.0° |
| C9 | C11 | O4 | H10 | 90.0° | 119.9° |
| C9 | C11 | C12 | H10 | 90.0° | 120.0° |
| C9 | C11 | O4 | H11 | 90.0° | 60.0° |
| C9 | C11 | C12 | H12 | 90.0° | 54.0° |
| C9 | C11 | C12 | H13 | 90.0° | 174.0° |
| C9 | C11 | C12 | H14 | 90.0° | 66.0° |
| C11 | C9 | N1 | C1 | 90.0° | 85.0° |
| C11 | C9 | C10 | N2 | 90.0° | 62.6° |
| H9 | C9 | C10 | O3 | 90.0° | 122.5° |
| H9 | C9 | C11 | O4 | 90.0° | 179.6° |
| H9 | C9 | C11 | C12 | 90.0° | 59.6° |
| H9 | C9 | C11 | H10 | 90.0° | 60.5° |
| H9 | C9 | N1 | C1 | 90.0° | 35.0° |
| H9 | C9 | C10 | N2 | 90.0° | 57.5° |
| O3 | C10 | N2 | C13 | 90.0° | 5.0° |
| O3 | C10 | N2 | H15 | 90.0° | 175.0° |
| O4 | C11 | C12 | H10 | 90.0° | 120.0° |
| O4 | C11 | C12 | H12 | 90.0° | 174.0° |
| O4 | C11 | C12 | H13 | 90.0° | 66.0° |
| O4 | C11 | C12 | H14 | 90.0° | 54.0° |
| C12 | C11 | O4 | H11 | 90.0° | 180.0° |
| C11 | C12 | H12 | H13 | 90.0° | 120.0° |
| C11 | C12 | H12 | H14 | 90.0° | 120.0° |
| C11 | C12 | H13 | H14 | 90.0° | 120.0° |
| H10 | C11 | O4 | H11 | 90.0° | 59.9° |
| H10 | C11 | C12 | H12 | 90.0° | 66.0° |
| H10 | C11 | C12 | H13 | 90.0° | 54.0° |
| H10 | C11 | C12 | H14 | 90.0° | 174.0° |
| H12 | C12 | H13 | H14 | 90.0° | 120.1° |
| C13 | N2 | H15 | C10 | 90.0° | 180.0° |
| N2 | C13 | C14 | C15 | 90.0° | 120.0° |
| N2 | C13 | C14 | H16 | 90.0° | 120.0° |
| N2 | C13 | C15 | H16 | 90.0° | 120.0° |
| N2 | C13 | C14 | O5 | 90.0° | 0.0° |
| N2 | C13 | C15 | O6 | 90.0° | 65.0° |
| N2 | C13 | C15 | H17 | 90.0° | 55.0° |
| N2 | C13 | C15 | H18 | 90.0° | 175.0° |
| N2 | C13 | C14 | N3 | 90.0° | 180.0° |
| H15 | N2 | C13 | C14 | 90.0° | 25.1° |
| H15 | N2 | C13 | C15 | 90.0° | 95.0° |
| H15 | N2 | C13 | H16 | 90.0° | 145.1° |
| C14 | C13 | C15 | H16 | 90.0° | 120.0° |
| C13 | C14 | O5 | N3 | 90.0° | 180.0° |
| C14 | C13 | C15 | O6 | 90.0° | 55.1° |
| C14 | C13 | C15 | H17 | 90.0° | 175.0° |
| C14 | C13 | C15 | H18 | 90.0° | 65.0° |
| C13 | C14 | N3 | C16 | 90.0° | 180.0° |
| C13 | C14 | N3 | H20 | 90.0° | 0.0° |
| C14 | C13 | N2 | C10 | 90.0° | 155.0° |
| C15 | C13 | C14 | O5 | 90.0° | 120.0° |
| C13 | C15 | O6 | H17 | 90.0° | 119.9° |
| C13 | C15 | O6 | H18 | 90.0° | 120.0° |
| C13 | C15 | H17 | H18 | 90.0° | 120.0° |
| C13 | C15 | O6 | H19 | 90.0° | 180.0° |
| C15 | C13 | N2 | C10 | 90.0° | 85.0° |
| C15 | C13 | C14 | N3 | 90.0° | 60.0° |
| H16 | C13 | C14 | O5 | 90.0° | 120.0° |
| H16 | C13 | C15 | O6 | 90.0° | 175.1° |
| H16 | C13 | C15 | H17 | 90.0° | 65.0° |
| H16 | C13 | C15 | H18 | 90.0° | 55.0° |
| H16 | C13 | N2 | C10 | 90.0° | 35.0° |
| H16 | C13 | C14 | N3 | 90.0° | 60.0° |
| O5 | C14 | N3 | C16 | 90.0° | 0.0° |
| O5 | C14 | N3 | H20 | 90.0° | 180.0° |
| O6 | C15 | H17 | H18 | 90.0° | 120.0° |
| H17 | C15 | O6 | H19 | 90.0° | 60.0° |
| H18 | C15 | O6 | H19 | 90.0° | 60.0° |
| C16 | N3 | H20 | C14 | 180.0° | 180.0° |
| N3 | C16 | C17 | C18 | 121.9° | 120.0° |
| N3 | C16 | C17 | H21 | 119.4° | 120.0° |
| N3 | C16 | C18 | H21 | 119.0° | 120.0° |
| N3 | C16 | C17 | O7 | 65.6° | 0.0° |
| N3 | C16 | C18 | H22 | 180.0° | 180.0° |
| N3 | C16 | C18 | H23 | 60.0° | 60.0° |
| N3 | C16 | C18 | H24 | 60.0° | 60.0° |
| N3 | C16 | C17 | N4 | 113.8° | 180.0° |
| H20 | N3 | C16 | C17 | 44.3° | 25.0° |
| H20 | N3 | C16 | C18 | 78.4° | 95.0° |
| H20 | N3 | C16 | H21 | 163.2° | 145.0° |
| C17 | C16 | C18 | H21 | 118.9° | 120.0° |
| C16 | C17 | O7 | N4 | 179.4° | 179.9° |
| C17 | C16 | C18 | H22 | 57.8° | 60.0° |
| C17 | C16 | C18 | H23 | 177.9° | 180.0° |
| C17 | C16 | C18 | H24 | 62.2° | 60.0° |
| C16 | C17 | N4 | C19 | 179.5° | 180.0° |
| C16 | C17 | N4 | H25 | 0.5° | 0.0° |
| C17 | C16 | N3 | C14 | 135.7° | 155.0° |
| C18 | C16 | C17 | O7 | 56.2° | 120.0° |
| C16 | C18 | H22 | H23 | 120.0° | 120.0° |
| C16 | C18 | H22 | H24 | 120.0° | 120.0° |
| C16 | C18 | H23 | H24 | 120.0° | 120.0° |
| C18 | C16 | N3 | C14 | 101.6° | 85.0° |
| C18 | C16 | C17 | N4 | 124.3° | 60.0° |
| H21 | C16 | C17 | O7 | 175.0° | 120.0° |
| H21 | C16 | C18 | H22 | 61.0° | 60.0° |
| H21 | C16 | C18 | H23 | 59.0° | 60.0° |
| H21 | C16 | C18 | H24 | 178.9° | 180.0° |
| H21 | C16 | N3 | C14 | 16.8° | 35.0° |
| H21 | C16 | C17 | N4 | 5.6° | 60.0° |
| O7 | C17 | N4 | C19 | 0.1° | 0.1° |
| O7 | C17 | N4 | H25 | 179.9° | 180.0° |
| H22 | C18 | H23 | H24 | 120.0° | 120.0° |
| C19 | N4 | H25 | C17 | 180.0° | 180.0° |
| N4 | C19 | C20 | C21 | 117.8° | 120.0° |
| N4 | C19 | C20 | H26 | 123.2° | 120.0° |
| N4 | C19 | C21 | H26 | 117.9° | 120.0° |
| N4 | C19 | C20 | O8 | 88.2° | 13.4° |
| N4 | C19 | C21 | C22 | 172.7° | 179.5° |
| N4 | C19 | C21 | C23 | 62.3° | 59.5° |
| N4 | C19 | C21 | H27 | 55.2° | 60.5° |
| N4 | C19 | C20 | N5 | 92.1° | 166.6° |
| H25 | N4 | C19 | C20 | 69.3° | 25.0° |
| H25 | N4 | C19 | C21 | 50.5° | 95.0° |
| H25 | N4 | C19 | H26 | 167.8° | 145.0° |
| C20 | C19 | C21 | H26 | 119.1° | 120.0° |
| C19 | C20 | O8 | N5 | 179.7° | 179.9° |
| C20 | C19 | C21 | C22 | 49.7° | 60.5° |
| C20 | C19 | C21 | C23 | 174.7° | 179.5° |
| C20 | C19 | C21 | H27 | 67.8° | 59.5° |
| C19 | C20 | N5 | C24 | 179.4° | 175.0° |
| C19 | C20 | N5 | H34 | 0.5° | 4.9° |
| C20 | C19 | N4 | C17 | 110.7° | 155.0° |
| C21 | C19 | C20 | O8 | 29.6° | 106.6° |
| C19 | C21 | C22 | C23 | 125.3° | 120.0° |
| C19 | C21 | C22 | H27 | 117.5° | 120.0° |
| C19 | C21 | C23 | H27 | 117.5° | 120.0° |
| C19 | C21 | C22 | H28 | 180.0° | 58.0° |
| C19 | C21 | C22 | H29 | 60.0° | 178.1° |
| C19 | C21 | C22 | H30 | 60.0° | 62.0° |
| C19 | C21 | C23 | H31 | 180.0° | 60.0° |
| C19 | C21 | C23 | H32 | 60.0° | 180.0° |
| C19 | C21 | C23 | H33 | 60.0° | 60.0° |
| C21 | C19 | N4 | C17 | 129.5° | 85.1° |
| C21 | C19 | C20 | N5 | 150.1° | 73.5° |
| H26 | C19 | C20 | O8 | 148.5° | 133.4° |
| H26 | C19 | C21 | C22 | 69.4° | 59.5° |
| H26 | C19 | C21 | C23 | 55.6° | 60.5° |
| H26 | C19 | C21 | H27 | 173.1° | 179.5° |
| H26 | C19 | N4 | C17 | 12.2° | 35.0° |
| H26 | C19 | C20 | N5 | 31.1° | 46.6° |
| O8 | C20 | N5 | C24 | 0.2° | 4.9° |
| O8 | C20 | N5 | H34 | 179.8° | 175.1° |
| C22 | C21 | C23 | H27 | 117.3° | 120.1° |
| C21 | C22 | H28 | H29 | 120.0° | 120.0° |
| C21 | C22 | H28 | H30 | 120.0° | 120.0° |
| C21 | C22 | H29 | H30 | 120.0° | 119.9° |
| C22 | C21 | C23 | H31 | 54.8° | 180.0° |
| C22 | C21 | C23 | H32 | 65.2° | 60.0° |
| C22 | C21 | C23 | H33 | 174.8° | 60.0° |
| C23 | C21 | C22 | H28 | 54.7° | 61.9° |
| C23 | C21 | C22 | H29 | 174.7° | 58.1° |
| C23 | C21 | C22 | H30 | 65.3° | 178.0° |
| C21 | C23 | H31 | H32 | 120.0° | 120.0° |
| C21 | C23 | H31 | H33 | 120.0° | 120.0° |
| C21 | C23 | H32 | H33 | 120.0° | 120.0° |
| H27 | C21 | C22 | H28 | 62.6° | 178.0° |
| H27 | C21 | C22 | H29 | 57.5° | 62.0° |
| H27 | C21 | C22 | H30 | 177.4° | 58.0° |
| H27 | C21 | C23 | H31 | 62.5° | 60.0° |
| H27 | C21 | C23 | H32 | 177.5° | 60.0° |
| H27 | C21 | C23 | H33 | 57.5° | 180.0° |
| H28 | C22 | H29 | H30 | 120.0° | 120.1° |
| H31 | C23 | H32 | H33 | 120.0° | 120.0° |
| C24 | N5 | H34 | C20 | 180.0° | 179.9° |
| N5 | C24 | C25 | C26 | 116.2° | 120.1° |
| N5 | C24 | C25 | H35 | 123.1° | 119.9° |
| N5 | C24 | C26 | H35 | 118.6° | 120.0° |
| N5 | C24 | C25 | O9 | 85.5° | 17.8° |
| N5 | C24 | C26 | C27 | 81.5° | 175.6° |
| N5 | C24 | C26 | H36 | 39.2° | 55.6° |
| N5 | C24 | C26 | H37 | 157.9° | 64.4° |
| N5 | C24 | C25 | N7 | 94.4° | 162.2° |
| H34 | N5 | C24 | C25 | 130.2° | 28.5° |
| H34 | N5 | C24 | C26 | 10.8° | 91.5° |
| H34 | N5 | C24 | H35 | 107.1° | 148.4° |
| C25 | C24 | C26 | H35 | 120.8° | 119.9° |
| C24 | C25 | O9 | N7 | 179.9° | 180.0° |
| C25 | C24 | C26 | C27 | 157.9° | 64.4° |
| C25 | C24 | C26 | H36 | 81.4° | 175.6° |
| C25 | C24 | C26 | H37 | 37.3° | 55.6° |
| C24 | C25 | N7 | C31 | 178.7° | 174.9° |
| C24 | C25 | N7 | H48 | 1.3° | 5.0° |
| C25 | C24 | N5 | C20 | 49.8° | 151.6° |
| C26 | C24 | C25 | O9 | 30.7° | 102.3° |
| C24 | C26 | C27 | H36 | 120.7° | 120.0° |
| C24 | C26 | C27 | H37 | 120.6° | 120.0° |
| C24 | C26 | H36 | H37 | 118.0° | 120.0° |
| C24 | C26 | C27 | C28 | 142.5° | 66.9° |
| C24 | C26 | C27 | C29 | 19.7° | 173.1° |
| C24 | C26 | C27 | H38 | 100.0° | 53.1° |
| C26 | C24 | N5 | C20 | 169.2° | 88.4° |
| C26 | C24 | C25 | N7 | 149.4° | 77.7° |
| H35 | C24 | C25 | O9 | 151.4° | 137.7° |
| H35 | C24 | C26 | C27 | 37.1° | 55.6° |
| H35 | C24 | C26 | H36 | 157.8° | 64.5° |
| H35 | C24 | C26 | H37 | 83.6° | 175.6° |
| H35 | C24 | N5 | C20 | 72.9° | 31.6° |
| H35 | C24 | C25 | N7 | 28.7° | 42.3° |
| O9 | C25 | N7 | C31 | 1.3° | 5.1° |
| O9 | C25 | N7 | H48 | 178.8° | 175.0° |
| C27 | C26 | H36 | H37 | 118.0° | 120.0° |
| C26 | C27 | C28 | C29 | 125.7° | 120.0° |
| C26 | C27 | C28 | H38 | 117.4° | 120.0° |
| C26 | C27 | C29 | H38 | 119.6° | 120.0° |
| C26 | C27 | C28 | H39 | 180.0° | 174.4° |
| C26 | C27 | C28 | H40 | 60.0° | 65.6° |
| C26 | C27 | C28 | H41 | 60.0° | 54.4° |
| C26 | C27 | C29 | H42 | 180.0° | 60.0° |
| C26 | C27 | C29 | H43 | 60.0° | 179.9° |
| C26 | C27 | C29 | H44 | 60.0° | 60.0° |
| H36 | C26 | C27 | C28 | 96.8° | 53.1° |
| H36 | C26 | C27 | C29 | 140.4° | 66.9° |
| H36 | C26 | C27 | H38 | 20.7° | 173.1° |
| H37 | C26 | C27 | C28 | 21.9° | 173.1° |
| H37 | C26 | C27 | C29 | 101.0° | 53.2° |
| H37 | C26 | C27 | H38 | 139.4° | 66.9° |
| C28 | C27 | C29 | H38 | 117.0° | 120.0° |
| C27 | C28 | H39 | H40 | 120.0° | 120.0° |
| C27 | C28 | H39 | H41 | 120.0° | 120.1° |
| C27 | C28 | H40 | H41 | 120.0° | 120.1° |
| C28 | C27 | C29 | H42 | 56.6° | 180.0° |
| C28 | C27 | C29 | H43 | 63.4° | 60.0° |
| C28 | C27 | C29 | H44 | 176.6° | 60.0° |
| C29 | C27 | C28 | H39 | 54.3° | 54.4° |
| C29 | C27 | C28 | H40 | 174.3° | 174.4° |
| C29 | C27 | C28 | H41 | 65.7° | 65.6° |
| C27 | C29 | H42 | H43 | 120.0° | 120.0° |
| C27 | C29 | H42 | H44 | 120.0° | 120.0° |
| C27 | C29 | H43 | H44 | 120.0° | 120.0° |
| H38 | C27 | C28 | H39 | 62.6° | 65.6° |
| H38 | C27 | C28 | H40 | 57.4° | 54.4° |
| H38 | C27 | C28 | H41 | 177.4° | 174.4° |
| H38 | C27 | C29 | H42 | 60.4° | 60.0° |
| H38 | C27 | C29 | H43 | 179.6° | 60.0° |
| H38 | C27 | C29 | H44 | 59.6° | 180.0° |
| H39 | C28 | H40 | H41 | 120.0° | 119.9° |
| H42 | C29 | H43 | H44 | 119.9° | 120.0° |
| O10 | C34 | N8 | C33 | 179.1° | 180.0° |
| O10 | C34 | C33 | C32 | 33.2° | 0.0° |
| O10 | C34 | C33 | H51 | 152.4° | 120.0° |
| O10 | C34 | C33 | H52 | 85.9° | 120.0° |
| O10 | C34 | N8 | H53 | 0.0° | 180.0° |
| O10 | C34 | N8 | H54 | 180.0° | 0.0° |
| N8 | C34 | C33 | C32 | 145.9° | 180.0° |
| N8 | C34 | C33 | H51 | 26.8° | 60.0° |
| N8 | C34 | C33 | H52 | 94.9° | 60.0° |
| C34 | N8 | H53 | H54 | 180.0° | 180.0° |
| C34 | C33 | C32 | H51 | 119.2° | 120.0° |
| C34 | C33 | C32 | H52 | 119.2° | 120.0° |
| C34 | C33 | C32 | C31 | 152.0° | 180.0° |
| C34 | C33 | C32 | H49 | 87.7° | 60.0° |
| C34 | C33 | C32 | H50 | 31.6° | 60.0° |
| C34 | C33 | H51 | H52 | 122.3° | 120.0° |
| C33 | C34 | N8 | H53 | 179.1° | 0.1° |
| C33 | C34 | N8 | H54 | 0.9° | 180.0° |
| C33 | C32 | C31 | H49 | 120.4° | 120.0° |
| C33 | C32 | C31 | H50 | 120.4° | 120.0° |
| C33 | C32 | C31 | N7 | 143.0° | 65.0° |
| C33 | C32 | C31 | C30 | 91.4° | 175.0° |
| C33 | C32 | C31 | H47 | 26.8° | 55.0° |
| C33 | C32 | H49 | H50 | 118.8° | 120.0° |
| C32 | C33 | H51 | H52 | 122.3° | 120.0° |
| C32 | C31 | N7 | C30 | 117.9° | 120.0° |
| C32 | C31 | N7 | H47 | 115.6° | 120.0° |
| C32 | C31 | C30 | H47 | 118.1° | 120.0° |
| C32 | C31 | C30 | N6 | 103.9° | 120.0° |
| C32 | C31 | C30 | H45 | 76.1° | 60.0° |
| C32 | C31 | N7 | H48 | 20.9° | 25.1° |
| C31 | C32 | H49 | H50 | 118.8° | 120.0° |
| C31 | C32 | C33 | H51 | 32.8° | 60.0° |
| C31 | C32 | C33 | H52 | 88.9° | 60.0° |
| C32 | C31 | N7 | C25 | 159.1° | 155.0° |
| N7 | C31 | C30 | H47 | 126.9° | 120.0° |
| N7 | C31 | C30 | N6 | 141.0° | 0.0° |
| N7 | C31 | C30 | H45 | 39.0° | 180.0° |
| C31 | N7 | H48 | C25 | 180.0° | 179.9° |
| N7 | C31 | C32 | H49 | 96.6° | 55.0° |
| N7 | C31 | C32 | H50 | 22.6° | 175.0° |
| C31 | C30 | N6 | H45 | 180.0° | 180.0° |
| C31 | C30 | N6 | H46 | 180.0° | 179.9° |
| C30 | C31 | N7 | H48 | 97.0° | 95.0° |
| C30 | C31 | C32 | H49 | 29.0° | 65.0° |
| C30 | C31 | C32 | H50 | 148.3° | 55.0° |
| C30 | C31 | N7 | C25 | 83.0° | 84.9° |
| N6 | C30 | C31 | H47 | 14.2° | 120.0° |
| H45 | C30 | N6 | H46 | 0.0° | 0.0° |
| H45 | C30 | C31 | H47 | 165.8° | 60.0° |
| H47 | C31 | N7 | H48 | 136.5° | 145.0° |
| H47 | C31 | C32 | H49 | 147.2° | 175.0° |
| H47 | C31 | C32 | H50 | 93.5° | 65.0° |
| H47 | C31 | N7 | C25 | 43.5° | 35.0° |
| H49 | C32 | C33 | H51 | 153.2° | 180.0° |
| H49 | C32 | C33 | H52 | 31.5° | 60.0° |
| H50 | C32 | C33 | H51 | 87.6° | 60.0° |
| H50 | C32 | C33 | H52 | 150.7° | 180.0° |
