PRD_000319
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.44Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.47Å | 1.39Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.56Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.21Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | C7 | sing | 1.47Å | 1.41Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C9 | sing | 1.53Å | 1.57Å | |
| C8 | O3 | sing | 1.43Å | 1.42Å | |
| C8 | C16 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.58Å | |
| C18 | O4 | doub | 1.21Å | 1.24Å | |
| C19 | C20 | sing | 1.51Å | 1.43Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.08Å | 1.08Å | |
| C22 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | H30 | sing | 1.08Å | 1.08Å | |
| C24 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | H32 | sing | 1.08Å | 1.08Å | |
| N4 | C26 | sing | 1.46Å | 1.47Å | |
| N4 | H33 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.56Å | |
| C26 | C28 | sing | 1.53Å | 1.50Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | O5 | doub | 1.21Å | 1.24Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| N5 | C31 | sing | 1.46Å | 1.40Å | |
| N5 | H42 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.54Å | |
| C31 | C33 | sing | 1.53Å | 1.54Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | O6 | doub | 1.21Å | 1.23Å | |
| C32 | O7 | sing | 1.34Å | 1.39Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | C35 | sing | 1.53Å | 1.54Å | |
| C33 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C35 | H50 | sing | 1.09Å | 1.10Å | |
| C36 | O7 | sing | 1.45Å | 1.41Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C36 | H52 | sing | 1.09Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C5 | N3 | sing | 1.35Å | 1.31Å | |
| C18 | N4 | sing | 1.35Å | 1.34Å | |
| C27 | N5 | sing | 1.35Å | 1.30Å | |
| C2 | N2 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 112.1° | 109.5° |
| N1 | C1 | C3 | 113.9° | 109.5° |
| N1 | C1 | H3 | 107.7° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.1° |
| C2 | C1 | C3 | 109.5° | 109.5° |
| C2 | C1 | H3 | 106.3° | 109.5° |
| C1 | C2 | O1 | 114.6° | 120.0° |
| C1 | C2 | N2 | 113.7° | 119.9° |
| C3 | C1 | H3 | 106.9° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.5° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| O1 | C2 | N2 | 131.7° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| C4 | N2 | H7 | 104.3° | 120.0° |
| N2 | C4 | C5 | 112.0° | 109.5° |
| N2 | C4 | C6 | 113.3° | 109.5° |
| N2 | C4 | H8 | 107.5° | 109.5° |
| C4 | N2 | C2 | 151.4° | 119.9° |
| H7 | N2 | C2 | 104.3° | 120.1° |
| C5 | C4 | C6 | 112.2° | 109.4° |
| C5 | C4 | H8 | 105.5° | 109.5° |
| C4 | C5 | O2 | 119.6° | 120.0° |
| C4 | C5 | N3 | 112.6° | 120.0° |
| C6 | C4 | H8 | 105.9° | 109.4° |
| C4 | C6 | H9 | 109.5° | 109.5° |
| C4 | C6 | H10 | 109.5° | 109.4° |
| C4 | C6 | H11 | 109.4° | 109.5° |
| O2 | C5 | N3 | 127.7° | 120.0° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.4° | 109.5° |
| N3 | C7 | C8 | 113.6° | 109.5° |
| N3 | C7 | C9 | 108.8° | 109.5° |
| C7 | N3 | H12 | 105.8° | 120.0° |
| N3 | C7 | H13 | 110.9° | 109.5° |
| C7 | N3 | C5 | 148.4° | 120.0° |
| C8 | C7 | C9 | 105.7° | 109.5° |
| C7 | C8 | O3 | 107.5° | 109.4° |
| C7 | C8 | C16 | 110.7° | 109.4° |
| C8 | C7 | H13 | 108.9° | 109.5° |
| C7 | C8 | H14 | 108.2° | 109.5° |
| C7 | C9 | C10 | 113.0° | 109.5° |
| C9 | C7 | H13 | 108.7° | 109.5° |
| C7 | C9 | H16 | 108.6° | 109.5° |
| C7 | C9 | H17 | 108.6° | 109.5° |
| O3 | C8 | C16 | 111.7° | 109.5° |
| O3 | C8 | H14 | 109.9° | 109.5° |
| C8 | O3 | H15 | 109.5° | 114.1° |
| C8 | C16 | C17 | 122.7° | 109.4° |
| C16 | C8 | H14 | 108.7° | 109.5° |
| C8 | C16 | H23 | 106.1° | 109.5° |
| C8 | C16 | H24 | 106.1° | 109.5° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | C12 | 118.7° | 120.0° |
| C10 | C9 | H16 | 108.6° | 109.5° |
| C10 | C9 | H17 | 108.6° | 109.5° |
| C11 | C10 | C12 | 121.3° | 120.0° |
| C10 | C11 | C13 | 119.3° | 120.0° |
| C10 | C11 | H18 | 120.3° | 120.0° |
| C10 | C12 | C14 | 118.7° | 120.0° |
| C10 | C12 | H19 | 120.6° | 119.9° |
| C11 | C13 | C15 | 119.1° | 120.0° |
| C13 | C11 | H18 | 120.4° | 120.0° |
| C11 | C13 | H20 | 120.4° | 120.0° |
| C12 | C14 | C15 | 120.0° | 120.0° |
| C14 | C12 | H19 | 120.6° | 120.0° |
| C12 | C14 | H21 | 120.0° | 120.0° |
| C13 | C15 | C14 | 121.6° | 120.0° |
| C15 | C13 | H20 | 120.5° | 120.0° |
| C13 | C15 | H22 | 119.2° | 120.0° |
| C15 | C14 | H21 | 120.0° | 120.0° |
| C14 | C15 | H22 | 119.2° | 120.0° |
| C16 | C17 | C18 | 120.1° | 109.4° |
| C16 | C17 | C19 | 104.6° | 109.5° |
| C17 | C16 | H23 | 106.0° | 109.5° |
| C17 | C16 | H24 | 106.1° | 109.4° |
| C16 | C17 | H25 | 109.5° | 109.5° |
| C18 | C17 | C19 | 104.0° | 109.5° |
| C17 | C18 | O4 | 120.4° | 120.0° |
| C18 | C17 | H25 | 109.4° | 109.5° |
| C17 | C18 | N4 | 120.3° | 120.0° |
| C17 | C19 | C20 | 112.6° | 109.5° |
| C19 | C17 | H25 | 108.5° | 109.5° |
| C17 | C19 | H26 | 108.7° | 109.4° |
| C17 | C19 | H27 | 108.7° | 109.5° |
| O4 | C18 | N4 | 119.2° | 120.0° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C19 | C20 | C22 | 119.5° | 120.0° |
| C20 | C19 | H26 | 108.7° | 109.5° |
| C20 | C19 | H27 | 108.7° | 109.5° |
| C21 | C20 | C22 | 119.6° | 120.0° |
| C20 | C21 | C23 | 119.7° | 120.0° |
| C20 | C21 | H28 | 120.2° | 120.0° |
| C20 | C22 | C24 | 120.5° | 120.0° |
| C20 | C22 | H29 | 119.8° | 120.0° |
| C21 | C23 | C25 | 120.7° | 120.0° |
| C23 | C21 | H28 | 120.2° | 120.0° |
| C21 | C23 | H30 | 119.7° | 120.0° |
| C22 | C24 | C25 | 119.6° | 120.0° |
| C24 | C22 | H29 | 119.8° | 120.0° |
| C22 | C24 | H31 | 120.2° | 120.0° |
| C23 | C25 | C24 | 119.9° | 120.0° |
| C25 | C23 | H30 | 119.7° | 120.0° |
| C23 | C25 | H32 | 120.0° | 120.0° |
| C25 | C24 | H31 | 120.2° | 120.0° |
| C24 | C25 | H32 | 120.0° | 120.0° |
| H12 | N3 | C5 | 105.8° | 120.0° |
| H16 | C9 | H17 | 109.4° | 109.4° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.5° |
| C26 | N4 | H33 | 120.3° | 120.0° |
| N4 | C26 | C27 | 104.0° | 109.5° |
| N4 | C26 | C28 | 119.1° | 109.5° |
| N4 | C26 | H34 | 108.3° | 109.5° |
| C26 | N4 | C18 | 119.5° | 120.0° |
| H33 | N4 | C18 | 120.3° | 120.0° |
| C27 | C26 | C28 | 109.9° | 109.4° |
| C27 | C26 | H34 | 107.2° | 109.4° |
| C26 | C27 | O5 | 119.4° | 120.0° |
| C26 | C27 | N5 | 111.4° | 120.0° |
| C28 | C26 | H34 | 107.9° | 109.5° |
| C26 | C28 | C29 | 114.0° | 109.5° |
| C26 | C28 | C30 | 118.5° | 109.4° |
| C26 | C28 | H35 | 104.6° | 109.5° |
| O5 | C27 | N5 | 129.2° | 120.0° |
| C29 | C28 | C30 | 109.4° | 109.5° |
| C29 | C28 | H35 | 104.2° | 109.5° |
| C28 | C29 | H36 | 109.5° | 109.5° |
| C28 | C29 | H37 | 109.5° | 109.5° |
| C28 | C29 | H38 | 109.5° | 109.5° |
| C30 | C28 | H35 | 104.5° | 109.4° |
| C28 | C30 | H39 | 109.5° | 109.5° |
| C28 | C30 | H40 | 109.5° | 109.4° |
| C28 | C30 | H41 | 109.4° | 109.5° |
| H36 | C29 | H37 | 109.5° | 109.4° |
| H36 | C29 | H38 | 109.5° | 109.5° |
| H37 | C29 | H38 | 109.5° | 109.4° |
| H39 | C30 | H40 | 109.5° | 109.5° |
| H39 | C30 | H41 | 109.5° | 109.5° |
| H40 | C30 | H41 | 109.5° | 109.5° |
| C31 | N5 | H42 | 110.7° | 120.0° |
| N5 | C31 | C32 | 112.8° | 109.5° |
| N5 | C31 | C33 | 113.9° | 109.5° |
| N5 | C31 | H43 | 108.5° | 109.5° |
| C31 | N5 | C27 | 138.5° | 120.0° |
| H42 | N5 | C27 | 110.8° | 120.0° |
| C32 | C31 | C33 | 107.5° | 109.5° |
| C32 | C31 | H43 | 106.9° | 109.5° |
| C31 | C32 | O6 | 114.0° | 120.0° |
| C31 | C32 | O7 | 123.0° | 120.1° |
| C33 | C31 | H43 | 106.9° | 109.4° |
| C31 | C33 | C34 | 110.4° | 109.5° |
| C31 | C33 | C35 | 107.6° | 109.5° |
| C31 | C33 | H44 | 107.5° | 109.5° |
| O6 | C32 | O7 | 123.0° | 120.0° |
| C32 | O7 | C36 | 117.8° | 117.0° |
| C34 | C33 | C35 | 115.8° | 109.4° |
| C34 | C33 | H44 | 107.8° | 109.5° |
| C33 | C34 | H45 | 109.5° | 109.5° |
| C33 | C34 | H46 | 109.5° | 109.5° |
| C33 | C34 | H47 | 109.5° | 109.5° |
| C35 | C33 | H44 | 107.5° | 109.5° |
| C33 | C35 | H48 | 109.5° | 109.5° |
| C33 | C35 | H49 | 109.4° | 109.5° |
| C33 | C35 | H50 | 109.5° | 109.5° |
| H45 | C34 | H46 | 109.5° | 109.5° |
| H45 | C34 | H47 | 109.5° | 109.4° |
| H46 | C34 | H47 | 109.4° | 109.4° |
| H48 | C35 | H49 | 109.5° | 109.5° |
| H48 | C35 | H50 | 109.5° | 109.5° |
| H49 | C35 | H50 | 109.5° | 109.4° |
| O7 | C36 | H51 | 109.5° | 109.5° |
| O7 | C36 | H52 | 109.5° | 109.5° |
| O7 | C36 | H53 | 109.5° | 109.5° |
| H51 | C36 | H52 | 109.5° | 109.5° |
| H51 | C36 | H53 | 109.4° | 109.4° |
| H52 | C36 | H53 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 127.4° | 120.0° |
| N1 | C1 | C2 | H3 | 117.5° | 119.9° |
| N1 | C1 | C3 | H3 | 118.9° | 120.0° |
| N1 | C1 | C2 | O1 | 20.7° | 0.0° |
| N1 | C1 | C3 | H4 | 180.0° | 60.0° |
| N1 | C1 | C3 | H5 | 60.0° | 180.0° |
| N1 | C1 | C3 | H6 | 60.0° | 60.0° |
| N1 | C1 | C2 | N2 | 160.2° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | C3 | 55.0° | 60.0° |
| H1 | N1 | C1 | H3 | 63.4° | 60.0° |
| H2 | N1 | C1 | C2 | 60.0° | 56.0° |
| H2 | N1 | C1 | C3 | 175.0° | 176.0° |
| H2 | N1 | C1 | H3 | 56.6° | 64.0° |
| C2 | C1 | C3 | H3 | 114.7° | 120.0° |
| C1 | C2 | O1 | N2 | 178.9° | 180.0° |
| C2 | C1 | C3 | H4 | 53.6° | 60.0° |
| C2 | C1 | C3 | H5 | 173.6° | 60.0° |
| C2 | C1 | C3 | H6 | 66.4° | 180.0° |
| C1 | C2 | N2 | C4 | 176.2° | 180.0° |
| C1 | C2 | N2 | H7 | 3.8° | 0.0° |
| C3 | C1 | C2 | O1 | 106.7° | 120.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C1 | C2 | N2 | 72.4° | 60.0° |
| H3 | C1 | C2 | O1 | 138.2° | 120.0° |
| H3 | C1 | C3 | H4 | 61.1° | 180.0° |
| H3 | C1 | C3 | H5 | 58.9° | 60.0° |
| H3 | C1 | C3 | H6 | 178.9° | 60.0° |
| H3 | C1 | C2 | N2 | 42.7° | 60.1° |
| O1 | C2 | N2 | C4 | 4.9° | 0.0° |
| O1 | C2 | N2 | H7 | 175.1° | 180.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| C4 | N2 | H7 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 128.7° | 120.0° |
| N2 | C4 | C5 | H8 | 116.6° | 120.1° |
| N2 | C4 | C6 | H8 | 117.5° | 120.1° |
| N2 | C4 | C5 | O2 | 69.1° | 0.0° |
| N2 | C4 | C6 | H9 | 180.0° | 180.0° |
| N2 | C4 | C6 | H10 | 60.0° | 60.0° |
| N2 | C4 | C6 | H11 | 60.0° | 60.0° |
| N2 | C4 | C5 | N3 | 113.5° | 180.0° |
| H7 | N2 | C4 | C5 | 117.9° | 25.0° |
| H7 | N2 | C4 | C6 | 10.2° | 95.0° |
| H7 | N2 | C4 | H8 | 126.8° | 145.0° |
| C5 | C4 | C6 | H8 | 114.5° | 119.9° |
| C4 | C5 | O2 | N3 | 176.9° | 180.0° |
| C5 | C4 | C6 | H9 | 52.0° | 60.0° |
| C5 | C4 | C6 | H10 | 172.0° | 180.0° |
| C5 | C4 | C6 | H11 | 68.0° | 60.1° |
| C4 | C5 | N3 | C7 | 178.4° | 180.0° |
| C4 | C5 | N3 | H12 | 1.6° | 0.0° |
| C5 | C4 | N2 | C2 | 62.1° | 155.0° |
| C6 | C4 | C5 | O2 | 59.5° | 120.1° |
| C4 | C6 | H9 | H10 | 120.0° | 120.0° |
| C4 | C6 | H9 | H11 | 120.0° | 120.0° |
| C4 | C6 | H10 | H11 | 120.0° | 120.0° |
| C6 | C4 | C5 | N3 | 117.8° | 60.0° |
| C6 | C4 | N2 | C2 | 169.8° | 85.0° |
| H8 | C4 | C5 | O2 | 174.3° | 120.1° |
| H8 | C4 | C6 | H9 | 62.5° | 59.9° |
| H8 | C4 | C6 | H10 | 57.5° | 60.0° |
| H8 | C4 | C6 | H11 | 177.5° | 180.0° |
| H8 | C4 | C5 | N3 | 3.0° | 59.9° |
| H8 | C4 | N2 | C2 | 53.3° | 35.0° |
| O2 | C5 | N3 | C7 | 4.6° | 0.0° |
| O2 | C5 | N3 | H12 | 175.5° | 180.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| N3 | C7 | C8 | C9 | 119.2° | 120.0° |
| N3 | C7 | C8 | H13 | 124.1° | 120.0° |
| N3 | C7 | C9 | H13 | 120.8° | 120.0° |
| N3 | C7 | C8 | O3 | 67.5° | 60.0° |
| N3 | C7 | C8 | C16 | 54.8° | 60.0° |
| N3 | C7 | C9 | C10 | 58.8° | 65.0° |
| C7 | N3 | H12 | C5 | 180.0° | 179.9° |
| N3 | C7 | C8 | H14 | 173.8° | 180.0° |
| N3 | C7 | C9 | H16 | 61.7° | 55.1° |
| N3 | C7 | C9 | H17 | 179.3° | 175.0° |
| C8 | C7 | C9 | H13 | 116.8° | 120.0° |
| C7 | C8 | O3 | C16 | 121.7° | 119.9° |
| C7 | C8 | O3 | H14 | 117.6° | 120.0° |
| C7 | C8 | C16 | H14 | 118.8° | 120.0° |
| C8 | C7 | C9 | C10 | 178.8° | 175.0° |
| C7 | C8 | C16 | C17 | 122.8° | 173.1° |
| C8 | C7 | N3 | H12 | 53.5° | 25.0° |
| C7 | C8 | O3 | H15 | 180.0° | 60.1° |
| C8 | C7 | C9 | H16 | 60.7° | 64.9° |
| C8 | C7 | C9 | H17 | 58.3° | 55.0° |
| C7 | C8 | C16 | H23 | 115.4° | 66.9° |
| C7 | C8 | C16 | H24 | 1.0° | 53.1° |
| C8 | C7 | N3 | C5 | 126.5° | 155.0° |
| C9 | C7 | C8 | O3 | 51.8° | 60.0° |
| C9 | C7 | C8 | C16 | 174.0° | 180.0° |
| C7 | C9 | C10 | H16 | 120.6° | 120.0° |
| C7 | C9 | C10 | H17 | 120.6° | 120.0° |
| C7 | C9 | C10 | C11 | 45.9° | 90.0° |
| C7 | C9 | C10 | C12 | 132.4° | 90.3° |
| C9 | C7 | N3 | H12 | 63.9° | 95.0° |
| C9 | C7 | C8 | H14 | 67.0° | 60.0° |
| C7 | C9 | H16 | H17 | 118.4° | 120.0° |
| C9 | C7 | N3 | C5 | 116.0° | 85.0° |
| O3 | C8 | C16 | H14 | 121.4° | 120.1° |
| O3 | C8 | C16 | C17 | 117.4° | 67.0° |
| O3 | C8 | C7 | H13 | 168.4° | 180.0° |
| O3 | C8 | C16 | H23 | 4.4° | 53.0° |
| O3 | C8 | C16 | H24 | 120.8° | 173.1° |
| C8 | C16 | C17 | H23 | 121.8° | 120.0° |
| C8 | C16 | C17 | H24 | 121.8° | 120.0° |
| C8 | C16 | C17 | C18 | 52.7° | 172.2° |
| C8 | C16 | C17 | C19 | 168.8° | 67.8° |
| C16 | C8 | C7 | H13 | 69.3° | 60.0° |
| C16 | C8 | O3 | H15 | 58.3° | 59.9° |
| C8 | C16 | H23 | H24 | 114.1° | 120.1° |
| C8 | C16 | C17 | H25 | 75.0° | 52.2° |
| C9 | C10 | C11 | C12 | 178.2° | 179.7° |
| C9 | C10 | C11 | C13 | 178.9° | 180.0° |
| C9 | C10 | C12 | C14 | 179.4° | 180.0° |
| C10 | C9 | C7 | H13 | 62.0° | 55.0° |
| C10 | C9 | H16 | H17 | 118.4° | 120.0° |
| C9 | C10 | C11 | H18 | 1.1° | 0.0° |
| C9 | C10 | C12 | H19 | 0.6° | 0.0° |
| C10 | C11 | C13 | H18 | 180.0° | 180.0° |
| C11 | C10 | C12 | C14 | 1.2° | 0.3° |
| C10 | C11 | C13 | C15 | 0.9° | 0.0° |
| C11 | C10 | C9 | H16 | 166.4° | 30.0° |
| C11 | C10 | C9 | H17 | 74.7° | 150.0° |
| C11 | C10 | C12 | H19 | 178.9° | 179.7° |
| C10 | C11 | C13 | H20 | 179.1° | 180.0° |
| C12 | C10 | C11 | C13 | 0.7° | 0.3° |
| C10 | C12 | C14 | H19 | 180.0° | 180.0° |
| C10 | C12 | C14 | C15 | 0.0° | 0.0° |
| C12 | C10 | C9 | H16 | 11.9° | 149.7° |
| C12 | C10 | C9 | H17 | 107.0° | 29.7° |
| C12 | C10 | C11 | H18 | 179.3° | 179.7° |
| C10 | C12 | C14 | H21 | 179.9° | 180.0° |
| C11 | C13 | C15 | H20 | 180.0° | 180.0° |
| C11 | C13 | C15 | C14 | 2.1° | 0.3° |
| C11 | C13 | C15 | H22 | 178.0° | 180.0° |
| C12 | C14 | C15 | C13 | 1.6° | 0.3° |
| C12 | C14 | C15 | H21 | 180.0° | 180.0° |
| C12 | C14 | C15 | H22 | 178.4° | 180.0° |
| C13 | C15 | C14 | H22 | 180.0° | 179.7° |
| C15 | C13 | C11 | H18 | 179.1° | 180.0° |
| C13 | C15 | C14 | H21 | 178.4° | 179.7° |
| C15 | C14 | C12 | H19 | 180.0° | 180.0° |
| C14 | C15 | C13 | H20 | 177.9° | 179.8° |
| C16 | C17 | C18 | C19 | 116.4° | 120.0° |
| C16 | C17 | C18 | H25 | 127.8° | 120.0° |
| C16 | C17 | C19 | H25 | 116.8° | 120.0° |
| C16 | C17 | C18 | O4 | 76.0° | 81.2° |
| C16 | C17 | C19 | C20 | 176.3° | 178.3° |
| C17 | C16 | C8 | H14 | 4.1° | 53.1° |
| C17 | C16 | H23 | H24 | 114.1° | 120.0° |
| C16 | C17 | C19 | H26 | 63.2° | 58.3° |
| C16 | C17 | C19 | H27 | 55.8° | 61.7° |
| C16 | C17 | C18 | N4 | 106.6° | 98.8° |
| C18 | C17 | C19 | H25 | 116.4° | 120.0° |
| C17 | C18 | O4 | N4 | 177.4° | 180.0° |
| C18 | C17 | C19 | C20 | 49.5° | 61.7° |
| C18 | C17 | C16 | H23 | 174.5° | 67.8° |
| C18 | C17 | C16 | H24 | 69.1° | 52.2° |
| C18 | C17 | C19 | H26 | 170.0° | 178.3° |
| C18 | C17 | C19 | H27 | 71.0° | 58.3° |
| C17 | C18 | N4 | C26 | 176.7° | 175.0° |
| C17 | C18 | N4 | H33 | 3.3° | 4.9° |
| C19 | C17 | C18 | O4 | 40.4° | 38.8° |
| C17 | C19 | C20 | H26 | 120.4° | 120.0° |
| C17 | C19 | C20 | H27 | 120.5° | 120.0° |
| C17 | C19 | C20 | C21 | 59.0° | 87.4° |
| C17 | C19 | C20 | C22 | 118.9° | 92.9° |
| C19 | C17 | C16 | H23 | 69.3° | 52.2° |
| C19 | C17 | C16 | H24 | 47.0° | 172.2° |
| C17 | C19 | H26 | H27 | 118.6° | 120.0° |
| C19 | C17 | C18 | N4 | 136.9° | 141.2° |
| O4 | C18 | C17 | H25 | 156.2° | 158.8° |
| O4 | C18 | N4 | C26 | 0.7° | 5.0° |
| O4 | C18 | N4 | H33 | 179.3° | 175.0° |
| C19 | C20 | C21 | C22 | 177.9° | 179.7° |
| C19 | C20 | C21 | C23 | 179.1° | 180.0° |
| C19 | C20 | C22 | C24 | 179.0° | 180.0° |
| C20 | C19 | C17 | H25 | 66.9° | 58.3° |
| C20 | C19 | H26 | H27 | 118.6° | 120.0° |
| C19 | C20 | C21 | H28 | 0.9° | 0.0° |
| C19 | C20 | C22 | H29 | 1.0° | 0.0° |
| C20 | C21 | C23 | H28 | 180.0° | 180.0° |
| C21 | C20 | C22 | C24 | 1.0° | 0.3° |
| C20 | C21 | C23 | C25 | 0.0° | 0.0° |
| C21 | C20 | C19 | H26 | 61.5° | 32.6° |
| C21 | C20 | C19 | H27 | 179.5° | 152.6° |
| C21 | C20 | C22 | H29 | 179.0° | 179.8° |
| C20 | C21 | C23 | H30 | 180.0° | 179.9° |
| C22 | C20 | C21 | C23 | 1.2° | 0.3° |
| C20 | C22 | C24 | H29 | 180.0° | 179.9° |
| C20 | C22 | C24 | C25 | 0.4° | 0.0° |
| C22 | C20 | C19 | H26 | 120.6° | 147.2° |
| C22 | C20 | C19 | H27 | 1.5° | 27.2° |
| C22 | C20 | C21 | H28 | 178.8° | 179.8° |
| C20 | C22 | C24 | H31 | 179.6° | 180.0° |
| C21 | C23 | C25 | H30 | 180.0° | 179.9° |
| C21 | C23 | C25 | C24 | 1.5° | 0.3° |
| C21 | C23 | C25 | H32 | 178.6° | 180.0° |
| C22 | C24 | C25 | C23 | 1.7° | 0.2° |
| C22 | C24 | C25 | H31 | 180.0° | 180.0° |
| C22 | C24 | C25 | H32 | 178.4° | 180.0° |
| C23 | C25 | C24 | H32 | 180.0° | 179.7° |
| C25 | C23 | C21 | H28 | 180.0° | 179.9° |
| C23 | C25 | C24 | H31 | 178.3° | 179.7° |
| C25 | C24 | C22 | H29 | 179.6° | 180.0° |
| C24 | C25 | C23 | H30 | 178.6° | 179.8° |
| H12 | N3 | C7 | H13 | 176.6° | 145.0° |
| H13 | C7 | C8 | H14 | 49.7° | 60.0° |
| H13 | C7 | C9 | H16 | 177.5° | 175.0° |
| H13 | C7 | C9 | H17 | 58.5° | 65.0° |
| H13 | C7 | N3 | C5 | 3.4° | 35.0° |
| H14 | C8 | O3 | H15 | 62.4° | 179.9° |
| H14 | C8 | C16 | H23 | 125.8° | 173.1° |
| H14 | C8 | C16 | H24 | 117.8° | 66.9° |
| H18 | C11 | C13 | H20 | 0.9° | 0.1° |
| H19 | C12 | C14 | H21 | 0.0° | 0.0° |
| H20 | C13 | C15 | H22 | 2.1° | 0.0° |
| H21 | C14 | C15 | H22 | 1.5° | 0.0° |
| H23 | C16 | C17 | H25 | 46.8° | 172.2° |
| H24 | C16 | C17 | H25 | 163.2° | 67.8° |
| H25 | C17 | C19 | H26 | 53.6° | 61.7° |
| H25 | C17 | C19 | H27 | 172.6° | 178.3° |
| H25 | C17 | C18 | N4 | 21.1° | 21.1° |
| H28 | C21 | C23 | H30 | 0.0° | 0.1° |
| H29 | C22 | C24 | H31 | 0.4° | 0.0° |
| H30 | C23 | C25 | H32 | 1.4° | 0.1° |
| H31 | C24 | C25 | H32 | 1.7° | 0.0° |
| C26 | N4 | H33 | C18 | 180.0° | 179.9° |
| N4 | C26 | C27 | C28 | 128.5° | 120.0° |
| N4 | C26 | C27 | H34 | 114.5° | 120.0° |
| N4 | C26 | C28 | H34 | 123.7° | 120.1° |
| N4 | C26 | C27 | O5 | 52.1° | 27.9° |
| N4 | C26 | C28 | C29 | 150.5° | 176.1° |
| N4 | C26 | C28 | C30 | 19.5° | 56.1° |
| N4 | C26 | C28 | H35 | 96.4° | 63.8° |
| N4 | C26 | C27 | N5 | 129.7° | 152.2° |
| H33 | N4 | C26 | C27 | 59.7° | 36.3° |
| H33 | N4 | C26 | C28 | 63.0° | 83.7° |
| H33 | N4 | C26 | H34 | 173.5° | 156.2° |
| C27 | C26 | C28 | H34 | 116.6° | 119.9° |
| C26 | C27 | O5 | N5 | 177.9° | 180.0° |
| C27 | C26 | C28 | C29 | 89.8° | 63.9° |
| C27 | C26 | C28 | C30 | 139.2° | 176.1° |
| C27 | C26 | C28 | H35 | 23.3° | 56.2° |
| C26 | C27 | N5 | C31 | 178.5° | 174.7° |
| C26 | C27 | N5 | H42 | 1.5° | 5.2° |
| C27 | C26 | N4 | C18 | 120.3° | 143.8° |
| C28 | C26 | C27 | O5 | 76.4° | 92.2° |
| C26 | C28 | C29 | C30 | 135.3° | 120.0° |
| C26 | C28 | C29 | H35 | 113.4° | 120.1° |
| C26 | C28 | C30 | H35 | 115.9° | 120.0° |
| C26 | C28 | C29 | H36 | 180.0° | 60.3° |
| C26 | C28 | C29 | H37 | 60.0° | 179.7° |
| C26 | C28 | C29 | H38 | 60.0° | 59.8° |
| C26 | C28 | C30 | H39 | 180.0° | 60.0° |
| C26 | C28 | C30 | H40 | 60.0° | 180.0° |
| C26 | C28 | C30 | H41 | 60.0° | 60.0° |
| C28 | C26 | N4 | C18 | 117.1° | 96.2° |
| C28 | C26 | C27 | N5 | 101.8° | 87.8° |
| H34 | C26 | C27 | O5 | 166.6° | 147.9° |
| H34 | C26 | C28 | C29 | 26.7° | 56.0° |
| H34 | C26 | C28 | C30 | 104.2° | 64.0° |
| H34 | C26 | C28 | H35 | 139.9° | 176.1° |
| H34 | C26 | N4 | C18 | 6.5° | 23.8° |
| H34 | C26 | C27 | N5 | 15.2° | 32.1° |
| O5 | C27 | N5 | C31 | 0.5° | 5.3° |
| O5 | C27 | N5 | H42 | 179.5° | 174.8° |
| C29 | C28 | C30 | H35 | 111.1° | 120.0° |
| C28 | C29 | H36 | H37 | 120.0° | 120.0° |
| C28 | C29 | H36 | H38 | 120.0° | 120.0° |
| C28 | C29 | H37 | H38 | 120.0° | 120.0° |
| C29 | C28 | C30 | H39 | 47.0° | 180.0° |
| C29 | C28 | C30 | H40 | 73.0° | 60.0° |
| C29 | C28 | C30 | H41 | 167.0° | 60.0° |
| C30 | C28 | C29 | H36 | 44.7° | 59.7° |
| C30 | C28 | C29 | H37 | 164.7° | 60.3° |
| C30 | C28 | C29 | H38 | 75.3° | 179.7° |
| C28 | C30 | H39 | H40 | 120.0° | 120.0° |
| C28 | C30 | H39 | H41 | 120.0° | 120.0° |
| C28 | C30 | H40 | H41 | 119.9° | 120.0° |
| H35 | C28 | C29 | H36 | 66.6° | 179.7° |
| H35 | C28 | C29 | H37 | 53.4° | 59.7° |
| H35 | C28 | C29 | H38 | 173.4° | 60.3° |
| H35 | C28 | C30 | H39 | 64.1° | 59.9° |
| H35 | C28 | C30 | H40 | 175.9° | 60.0° |
| H35 | C28 | C30 | H41 | 55.9° | 180.0° |
| H36 | C29 | H37 | H38 | 120.0° | 119.9° |
| H39 | C30 | H40 | H41 | 120.0° | 120.0° |
| C31 | N5 | H42 | C27 | 180.0° | 179.9° |
| N5 | C31 | C32 | C33 | 126.4° | 120.0° |
| N5 | C31 | C32 | H43 | 119.2° | 120.0° |
| N5 | C31 | C33 | H43 | 119.8° | 120.0° |
| N5 | C31 | C32 | O6 | 16.1° | 0.0° |
| N5 | C31 | C32 | O7 | 161.7° | 180.0° |
| N5 | C31 | C33 | C34 | 84.5° | 180.0° |
| N5 | C31 | C33 | C35 | 148.3° | 60.0° |
| N5 | C31 | C33 | H44 | 32.8° | 60.0° |
| H42 | N5 | C31 | C32 | 107.8° | 25.0° |
| H42 | N5 | C31 | C33 | 129.3° | 95.0° |
| H42 | N5 | C31 | H43 | 10.4° | 145.0° |
| C32 | C31 | C33 | H43 | 114.4° | 119.9° |
| C31 | C32 | O6 | O7 | 177.8° | 180.0° |
| C32 | C31 | C33 | C34 | 41.2° | 60.0° |
| C32 | C31 | C33 | C35 | 86.0° | 179.9° |
| C32 | C31 | C33 | H44 | 158.6° | 60.0° |
| C31 | C32 | O7 | C36 | 70.2° | 180.0° |
| C32 | C31 | N5 | C27 | 72.1° | 155.0° |
| C33 | C31 | C32 | O6 | 142.5° | 120.0° |
| C33 | C31 | C32 | O7 | 35.3° | 60.0° |
| C31 | C33 | C34 | C35 | 122.5° | 120.0° |
| C31 | C33 | C34 | H44 | 117.2° | 120.0° |
| C31 | C33 | C35 | H44 | 115.5° | 120.0° |
| C31 | C33 | C34 | H45 | 180.0° | 60.0° |
| C31 | C33 | C34 | H46 | 60.0° | 180.0° |
| C31 | C33 | C34 | H47 | 60.0° | 60.0° |
| C31 | C33 | C35 | H48 | 180.0° | 60.0° |
| C31 | C33 | C35 | H49 | 60.0° | 180.0° |
| C31 | C33 | C35 | H50 | 60.0° | 60.0° |
| C33 | C31 | N5 | C27 | 50.8° | 85.0° |
| H43 | C31 | C32 | O6 | 103.1° | 120.1° |
| H43 | C31 | C32 | O7 | 79.2° | 60.0° |
| H43 | C31 | C33 | C34 | 155.7° | 60.0° |
| H43 | C31 | C33 | C35 | 28.5° | 60.0° |
| H43 | C31 | C33 | H44 | 87.0° | 180.0° |
| H43 | C31 | N5 | C27 | 169.6° | 35.0° |
| O6 | C32 | O7 | C36 | 107.4° | 0.0° |
| C32 | O7 | C36 | H51 | 180.0° | 60.0° |
| C32 | O7 | C36 | H52 | 60.0° | 60.0° |
| C32 | O7 | C36 | H53 | 60.0° | 180.0° |
| C34 | C33 | C35 | H44 | 120.5° | 120.0° |
| C33 | C34 | H45 | H46 | 120.0° | 120.1° |
| C33 | C34 | H45 | H47 | 120.0° | 120.0° |
| C33 | C34 | H46 | H47 | 120.0° | 120.0° |
| C34 | C33 | C35 | H48 | 56.0° | 180.0° |
| C34 | C33 | C35 | H49 | 64.1° | 60.0° |
| C34 | C33 | C35 | H50 | 176.0° | 60.0° |
| C35 | C33 | C34 | H45 | 57.5° | 60.0° |
| C35 | C33 | C34 | H46 | 177.5° | 60.0° |
| C35 | C33 | C34 | H47 | 62.6° | 180.0° |
| C33 | C35 | H48 | H49 | 120.0° | 120.0° |
| C33 | C35 | H48 | H50 | 120.0° | 120.0° |
| C33 | C35 | H49 | H50 | 120.0° | 120.1° |
| H44 | C33 | C34 | H45 | 62.8° | 180.0° |
| H44 | C33 | C34 | H46 | 57.2° | 60.0° |
| H44 | C33 | C34 | H47 | 177.1° | 60.0° |
| H44 | C33 | C35 | H48 | 64.5° | 60.0° |
| H44 | C33 | C35 | H49 | 175.5° | 60.0° |
| H44 | C33 | C35 | H50 | 55.5° | 180.0° |
| H45 | C34 | H46 | H47 | 120.0° | 119.9° |
| H48 | C35 | H49 | H50 | 120.0° | 120.0° |
| O7 | C36 | H51 | H52 | 120.0° | 120.0° |
| O7 | C36 | H51 | H53 | 120.0° | 120.0° |
| O7 | C36 | H52 | H53 | 120.0° | 120.0° |
| H51 | C36 | H52 | H53 | 120.0° | 119.9° |
