PRD_001109
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.56Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.62Å | |
| C3 | C5 | sing | 1.53Å | 1.61Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.22Å | |
| C7 | N2 | sing | 1.35Å | 1.44Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.46Å | 1.45Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.57Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | C16 | sing | 1.53Å | 1.49Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N4 | C17 | sing | 1.47Å | 1.56Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.62Å | |
| C17 | C19 | sing | 1.53Å | 1.62Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | O6 | doub | 1.21Å | 1.32Å | |
| C20 | O7 | sing | 1.34Å | 1.36Å | |
| O7 | H31 | sing | 0.97Å | 0.95Å | |
| N5 | C21 | sing | 1.46Å | 1.48Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | C23 | sing | 1.53Å | 1.56Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | O8 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C24 | C26 | sing | 1.53Å | 1.51Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| N6 | C27 | sing | 1.47Å | 1.51Å | |
| N6 | H43 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | C29 | sing | 1.53Å | 1.55Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | O9 | doub | 1.21Å | 1.41Å | |
| C28 | O10 | sing | 1.34Å | 1.42Å | |
| O10 | H45 | sing | 0.97Å | 0.95Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | H48 | sing | 1.08Å | 1.08Å | |
| C32 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | H49 | sing | 1.08Å | 1.08Å | |
| C33 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | H50 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | H51 | sing | 1.08Å | 1.08Å | |
| C35 | CL1 | sing | 1.74Å | 1.72Å | |
| C1 | N1 | sing | 1.35Å | 1.45Å | |
| C4 | N3 | sing | 1.35Å | 1.48Å | |
| C9 | N4 | sing | 1.35Å | 1.46Å | |
| C18 | N5 | sing | 1.35Å | 1.49Å | |
| C22 | N6 | sing | 1.35Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.4° | 120.0° |
| O1 | C1 | N1 | 119.8° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 118.5° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| C3 | N1 | H4 | 120.1° | 120.0° |
| N1 | C3 | C4 | 117.5° | 109.4° |
| N1 | C3 | C5 | 115.4° | 109.5° |
| N1 | C3 | H5 | 103.6° | 109.5° |
| C3 | N1 | C1 | 119.8° | 120.0° |
| H4 | N1 | C1 | 120.1° | 120.0° |
| C4 | C3 | C5 | 111.7° | 109.5° |
| C4 | C3 | H5 | 103.1° | 109.5° |
| C3 | C4 | O2 | 119.9° | 120.0° |
| C3 | C4 | N3 | 116.5° | 120.0° |
| C5 | C3 | H5 | 103.2° | 109.4° |
| C3 | C5 | C6 | 113.0° | 109.5° |
| C3 | C5 | H6 | 108.6° | 109.4° |
| C3 | C5 | H7 | 108.6° | 109.4° |
| O2 | C4 | N3 | 122.4° | 120.0° |
| C6 | C5 | H6 | 108.5° | 109.5° |
| C6 | C5 | H7 | 108.6° | 109.5° |
| C5 | C6 | C7 | 114.2° | 109.5° |
| C5 | C6 | H8 | 108.3° | 109.5° |
| C5 | C6 | H9 | 108.3° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| C7 | C6 | H8 | 108.3° | 109.5° |
| C7 | C6 | H9 | 108.3° | 109.5° |
| C6 | C7 | O3 | 117.6° | 120.0° |
| C6 | C7 | N2 | 121.1° | 120.0° |
| H8 | C6 | H9 | 109.4° | 109.5° |
| O3 | C7 | N2 | 120.3° | 120.0° |
| C7 | N2 | H10 | 120.0° | 120.0° |
| C7 | N2 | H11 | 120.0° | 120.0° |
| H10 | N2 | H11 | 120.0° | 119.9° |
| C8 | N3 | H12 | 119.3° | 120.0° |
| N3 | C8 | C9 | 110.3° | 109.5° |
| N3 | C8 | C10 | 110.6° | 109.5° |
| N3 | C8 | H13 | 110.1° | 109.5° |
| C8 | N3 | C4 | 121.4° | 120.0° |
| H12 | N3 | C4 | 119.3° | 120.0° |
| C9 | C8 | C10 | 108.4° | 109.4° |
| C9 | C8 | H13 | 109.0° | 109.5° |
| C8 | C9 | O4 | 120.3° | 120.0° |
| C8 | C9 | N4 | 123.6° | 120.0° |
| C10 | C8 | H13 | 108.5° | 109.4° |
| C8 | C10 | C11 | 122.4° | 109.5° |
| C8 | C10 | H14 | 106.2° | 109.4° |
| C8 | C10 | H15 | 106.1° | 109.5° |
| O4 | C9 | N4 | 112.2° | 120.0° |
| C11 | C10 | H14 | 106.1° | 109.4° |
| C11 | C10 | H15 | 106.1° | 109.5° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C10 | C11 | C16 | 110.7° | 109.5° |
| C10 | C11 | H16 | 106.0° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| C12 | C11 | C16 | 113.8° | 109.5° |
| C12 | C11 | H16 | 107.0° | 109.5° |
| C11 | C12 | C13 | 110.9° | 109.5° |
| C11 | C12 | H17 | 109.1° | 109.4° |
| C11 | C12 | H18 | 109.1° | 109.5° |
| C16 | C11 | H16 | 107.0° | 109.4° |
| C11 | C16 | C15 | 114.9° | 109.5° |
| C11 | C16 | H25 | 108.1° | 109.4° |
| C11 | C16 | H26 | 108.1° | 109.4° |
| C13 | C12 | H17 | 109.1° | 109.5° |
| C13 | C12 | H18 | 109.1° | 109.5° |
| C12 | C13 | C14 | 116.1° | 109.5° |
| C12 | C13 | H19 | 107.8° | 109.5° |
| C12 | C13 | H20 | 107.8° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| C14 | C13 | H19 | 107.8° | 109.4° |
| C14 | C13 | H20 | 107.8° | 109.5° |
| C13 | C14 | C15 | 117.8° | 109.5° |
| C13 | C14 | H21 | 107.3° | 109.4° |
| C13 | C14 | H22 | 107.3° | 109.4° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| C15 | C14 | H21 | 107.3° | 109.5° |
| C15 | C14 | H22 | 107.3° | 109.5° |
| C14 | C15 | C16 | 117.0° | 109.5° |
| C14 | C15 | H23 | 107.6° | 109.5° |
| C14 | C15 | H24 | 107.5° | 109.4° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| C16 | C15 | H23 | 107.6° | 109.5° |
| C16 | C15 | H24 | 107.6° | 109.5° |
| C15 | C16 | H25 | 108.1° | 109.5° |
| C15 | C16 | H26 | 108.1° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.4° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| C17 | N4 | H27 | 116.4° | 120.0° |
| N4 | C17 | C18 | 116.7° | 109.5° |
| N4 | C17 | C19 | 113.1° | 109.5° |
| N4 | C17 | H28 | 100.7° | 109.4° |
| C17 | N4 | C9 | 127.3° | 120.0° |
| H27 | N4 | C9 | 116.3° | 120.0° |
| C18 | C17 | C19 | 120.8° | 109.5° |
| C18 | C17 | H28 | 100.2° | 109.5° |
| C17 | C18 | O5 | 122.7° | 120.0° |
| C17 | C18 | N5 | 114.8° | 120.0° |
| C19 | C17 | H28 | 100.2° | 109.5° |
| C17 | C19 | C20 | 106.3° | 109.5° |
| C17 | C19 | H29 | 110.2° | 109.5° |
| C17 | C19 | H30 | 110.2° | 109.5° |
| O5 | C18 | N5 | 122.4° | 120.0° |
| C20 | C19 | H29 | 110.3° | 109.4° |
| C20 | C19 | H30 | 110.2° | 109.5° |
| C19 | C20 | O6 | 120.5° | 120.0° |
| C19 | C20 | O7 | 111.8° | 120.0° |
| H29 | C19 | H30 | 109.5° | 109.5° |
| O6 | C20 | O7 | 126.0° | 120.0° |
| C20 | O7 | H31 | 109.5° | 117.0° |
| C21 | N5 | H32 | 117.5° | 120.1° |
| N5 | C21 | C22 | 114.7° | 109.4° |
| N5 | C21 | C23 | 110.4° | 109.5° |
| N5 | C21 | H33 | 107.8° | 109.5° |
| C21 | N5 | C18 | 125.1° | 120.0° |
| H32 | N5 | C18 | 117.5° | 120.0° |
| C22 | C21 | C23 | 109.3° | 109.4° |
| C22 | C21 | H33 | 107.3° | 109.5° |
| C21 | C22 | O8 | 118.9° | 120.0° |
| C21 | C22 | N6 | 120.9° | 120.0° |
| C23 | C21 | H33 | 106.9° | 109.5° |
| C21 | C23 | C24 | 118.0° | 109.5° |
| C21 | C23 | H34 | 107.3° | 109.5° |
| C21 | C23 | H35 | 107.3° | 109.5° |
| O8 | C22 | N6 | 120.1° | 120.0° |
| C24 | C23 | H34 | 107.3° | 109.5° |
| C24 | C23 | H35 | 107.3° | 109.5° |
| C23 | C24 | C25 | 113.4° | 109.5° |
| C23 | C24 | C26 | 114.2° | 109.5° |
| C23 | C24 | H36 | 104.0° | 109.5° |
| H34 | C23 | H35 | 109.4° | 109.4° |
| C25 | C24 | C26 | 115.3° | 109.5° |
| C25 | C24 | H36 | 104.1° | 109.5° |
| C24 | C25 | H37 | 109.5° | 109.5° |
| C24 | C25 | H38 | 109.4° | 109.5° |
| C24 | C25 | H39 | 109.5° | 109.5° |
| C26 | C24 | H36 | 104.0° | 109.4° |
| C24 | C26 | H40 | 109.5° | 109.5° |
| C24 | C26 | H41 | 109.5° | 109.5° |
| C24 | C26 | H42 | 109.5° | 109.5° |
| H37 | C25 | H38 | 109.5° | 109.5° |
| H37 | C25 | H39 | 109.5° | 109.5° |
| H38 | C25 | H39 | 109.5° | 109.5° |
| H40 | C26 | H41 | 109.5° | 109.5° |
| H40 | C26 | H42 | 109.5° | 109.4° |
| H41 | C26 | H42 | 109.4° | 109.5° |
| C27 | N6 | H43 | 119.5° | 120.0° |
| N6 | C27 | C28 | 112.7° | 109.4° |
| N6 | C27 | C29 | 115.8° | 109.5° |
| N6 | C27 | H44 | 105.8° | 109.5° |
| C27 | N6 | C22 | 121.0° | 120.0° |
| H43 | N6 | C22 | 119.5° | 120.0° |
| C28 | C27 | C29 | 110.3° | 109.5° |
| C28 | C27 | H44 | 105.8° | 109.5° |
| C27 | C28 | O9 | 119.6° | 120.0° |
| C27 | C28 | O10 | 118.9° | 120.0° |
| C29 | C27 | H44 | 105.5° | 109.5° |
| C27 | C29 | C30 | 115.3° | 109.5° |
| C27 | C29 | H46 | 108.0° | 109.5° |
| C27 | C29 | H47 | 108.0° | 109.5° |
| O9 | C28 | O10 | 121.5° | 120.0° |
| C28 | O10 | H45 | 109.5° | 117.0° |
| C30 | C29 | H46 | 108.0° | 109.4° |
| C30 | C29 | H47 | 108.0° | 109.4° |
| C29 | C30 | C31 | 119.7° | 120.0° |
| C29 | C30 | C32 | 119.2° | 120.0° |
| H46 | C29 | H47 | 109.5° | 109.5° |
| C31 | C30 | C32 | 121.0° | 120.0° |
| C30 | C31 | C33 | 119.3° | 120.0° |
| C30 | C31 | H48 | 120.4° | 120.0° |
| C30 | C32 | C34 | 120.0° | 120.0° |
| C30 | C32 | H49 | 120.0° | 120.0° |
| C33 | C31 | H48 | 120.4° | 120.0° |
| C31 | C33 | C35 | 119.4° | 120.0° |
| C31 | C33 | H50 | 120.3° | 120.0° |
| C34 | C32 | H49 | 120.0° | 120.0° |
| C32 | C34 | C35 | 118.8° | 120.0° |
| C32 | C34 | H51 | 120.6° | 120.0° |
| C35 | C33 | H50 | 120.3° | 120.0° |
| C33 | C35 | C34 | 121.6° | 119.9° |
| C33 | C35 | CL1 | 119.5° | 120.0° |
| C35 | C34 | H51 | 120.6° | 120.0° |
| C34 | C35 | CL1 | 118.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 172.9° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 0.4° | 0.0° |
| O1 | C1 | N1 | H4 | 179.6° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 172.6° | 179.7° |
| C2 | C1 | N1 | H4 | 7.4° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H1 | C2 | C1 | N1 | 172.9° | 179.8° |
| H2 | C2 | C1 | N1 | 52.9° | 59.7° |
| H3 | C2 | C1 | N1 | 67.1° | 60.2° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 136.7° | 120.0° |
| N1 | C3 | C4 | H5 | 113.1° | 120.0° |
| N1 | C3 | C5 | H5 | 112.3° | 120.0° |
| N1 | C3 | C4 | O2 | 69.7° | 20.0° |
| N1 | C3 | C5 | C6 | 155.3° | 65.0° |
| N1 | C3 | C5 | H6 | 34.8° | 55.0° |
| N1 | C3 | C5 | H7 | 84.2° | 174.9° |
| N1 | C3 | C4 | N3 | 122.5° | 160.0° |
| H4 | N1 | C3 | C4 | 136.3° | 120.0° |
| H4 | N1 | C3 | C5 | 1.2° | 119.9° |
| H4 | N1 | C3 | H5 | 110.8° | 0.0° |
| C4 | C3 | C5 | H5 | 110.1° | 120.0° |
| C3 | C4 | O2 | N3 | 167.0° | 179.9° |
| C4 | C3 | C5 | C6 | 67.0° | 175.0° |
| C4 | C3 | C5 | H6 | 172.4° | 65.0° |
| C4 | C3 | C5 | H7 | 53.5° | 55.0° |
| C3 | C4 | N3 | C8 | 142.2° | 180.0° |
| C3 | C4 | N3 | H12 | 37.8° | 0.1° |
| C4 | C3 | N1 | C1 | 43.7° | 60.0° |
| C5 | C3 | C4 | O2 | 67.0° | 100.0° |
| C3 | C5 | C6 | H6 | 120.5° | 120.0° |
| C3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C3 | C5 | H6 | H7 | 118.4° | 119.9° |
| C3 | C5 | C6 | C7 | 57.9° | 180.0° |
| C3 | C5 | C6 | H8 | 178.6° | 60.0° |
| C3 | C5 | C6 | H9 | 62.9° | 60.0° |
| C5 | C3 | N1 | C1 | 178.8° | 60.0° |
| C5 | C3 | C4 | N3 | 100.8° | 80.0° |
| H5 | C3 | C4 | O2 | 177.1° | 140.0° |
| H5 | C3 | C5 | C6 | 43.0° | 55.0° |
| H5 | C3 | C5 | H6 | 77.5° | 175.0° |
| H5 | C3 | C5 | H7 | 163.6° | 65.1° |
| H5 | C3 | N1 | C1 | 69.2° | 179.9° |
| H5 | C3 | C4 | N3 | 9.4° | 40.0° |
| O2 | C4 | N3 | C8 | 25.2° | 0.1° |
| O2 | C4 | N3 | H12 | 154.8° | 180.0° |
| C6 | C5 | H6 | H7 | 118.3° | 120.0° |
| C5 | C6 | C7 | H8 | 120.7° | 120.0° |
| C5 | C6 | C7 | H9 | 120.7° | 120.0° |
| C5 | C6 | H8 | H9 | 117.9° | 120.0° |
| C5 | C6 | C7 | O3 | 46.8° | 0.0° |
| C5 | C6 | C7 | N2 | 121.9° | 180.0° |
| H6 | C5 | C6 | C7 | 62.7° | 60.0° |
| H6 | C5 | C6 | H8 | 58.0° | 180.0° |
| H6 | C5 | C6 | H9 | 176.6° | 60.0° |
| H7 | C5 | C6 | C7 | 178.4° | 60.0° |
| H7 | C5 | C6 | H8 | 60.9° | 60.0° |
| H7 | C5 | C6 | H9 | 57.7° | 180.0° |
| C7 | C6 | H8 | H9 | 117.8° | 120.0° |
| C6 | C7 | O3 | N2 | 168.8° | 180.0° |
| C6 | C7 | N2 | H10 | 168.4° | 0.0° |
| C6 | C7 | N2 | H11 | 11.6° | 180.0° |
| H8 | C6 | C7 | O3 | 73.9° | 120.0° |
| H8 | C6 | C7 | N2 | 117.4° | 60.0° |
| H9 | C6 | C7 | O3 | 167.5° | 120.0° |
| H9 | C6 | C7 | N2 | 1.2° | 60.0° |
| O3 | C7 | N2 | H10 | 0.0° | 180.0° |
| O3 | C7 | N2 | H11 | 180.0° | 0.0° |
| C7 | N2 | H10 | H11 | 180.0° | 180.0° |
| C8 | N3 | H12 | C4 | 180.0° | 179.9° |
| N3 | C8 | C9 | C10 | 121.2° | 120.1° |
| N3 | C8 | C9 | H13 | 120.9° | 120.0° |
| N3 | C8 | C10 | H13 | 120.8° | 120.0° |
| N3 | C8 | C9 | O4 | 24.4° | 0.0° |
| N3 | C8 | C10 | C11 | 59.6° | 64.9° |
| N3 | C8 | C10 | H14 | 62.2° | 55.0° |
| N3 | C8 | C10 | H15 | 178.6° | 175.0° |
| N3 | C8 | C9 | N4 | 131.4° | 179.9° |
| H12 | N3 | C8 | C9 | 92.1° | 25.0° |
| H12 | N3 | C8 | C10 | 27.7° | 95.0° |
| H12 | N3 | C8 | H13 | 147.6° | 145.0° |
| C9 | C8 | C10 | H13 | 118.2° | 119.9° |
| C8 | C9 | O4 | N4 | 158.4° | 179.9° |
| C9 | C8 | C10 | C11 | 179.5° | 175.0° |
| C9 | C8 | C10 | H14 | 58.7° | 65.1° |
| C9 | C8 | C10 | H15 | 57.7° | 55.0° |
| C8 | C9 | N4 | C17 | 44.2° | 175.1° |
| C8 | C9 | N4 | H27 | 135.8° | 4.8° |
| C9 | C8 | N3 | C4 | 87.9° | 155.0° |
| C10 | C8 | C9 | O4 | 96.8° | 120.1° |
| C8 | C10 | C11 | H14 | 121.8° | 119.9° |
| C8 | C10 | C11 | H15 | 121.8° | 120.1° |
| C8 | C10 | H14 | H15 | 114.2° | 120.1° |
| C8 | C10 | C11 | C12 | 13.8° | 175.0° |
| C8 | C10 | C11 | C16 | 114.2° | 65.0° |
| C8 | C10 | C11 | H16 | 130.0° | 54.9° |
| C10 | C8 | N3 | C4 | 152.3° | 84.9° |
| C10 | C8 | C9 | N4 | 107.4° | 60.0° |
| H13 | C8 | C9 | O4 | 145.3° | 120.0° |
| H13 | C8 | C10 | C11 | 61.2° | 55.1° |
| H13 | C8 | C10 | H14 | 177.0° | 175.0° |
| H13 | C8 | C10 | H15 | 60.6° | 65.0° |
| H13 | C8 | N3 | C4 | 32.4° | 35.0° |
| H13 | C8 | C9 | N4 | 10.5° | 59.9° |
| O4 | C9 | N4 | C17 | 158.3° | 5.0° |
| O4 | C9 | N4 | H27 | 21.7° | 175.1° |
| C11 | C10 | H14 | H15 | 114.2° | 120.0° |
| C10 | C11 | C12 | C16 | 126.4° | 120.0° |
| C10 | C11 | C12 | H16 | 115.6° | 120.1° |
| C10 | C11 | C16 | H16 | 115.1° | 120.0° |
| C10 | C11 | C12 | C13 | 178.0° | 180.0° |
| C10 | C11 | C12 | H17 | 57.8° | 60.0° |
| C10 | C11 | C12 | H18 | 61.8° | 60.0° |
| C10 | C11 | C16 | C15 | 176.0° | NaN° |
| C10 | C11 | C16 | H25 | 55.2° | 60.0° |
| C10 | C11 | C16 | H26 | 63.2° | 60.0° |
| H14 | C10 | C11 | C12 | 135.6° | 55.0° |
| H14 | C10 | C11 | C16 | 7.5° | 175.0° |
| H14 | C10 | C11 | H16 | 108.2° | 65.0° |
| H15 | C10 | C11 | C12 | 108.0° | 65.0° |
| H15 | C10 | C11 | C16 | 124.0° | 55.0° |
| H15 | C10 | C11 | H16 | 8.3° | 175.0° |
| C12 | C11 | C16 | H16 | 117.9° | 120.0° |
| C11 | C12 | C13 | H17 | 120.2° | 120.0° |
| C11 | C12 | C13 | H18 | 120.2° | 120.0° |
| C11 | C12 | H17 | H18 | 119.3° | 120.0° |
| C11 | C12 | C13 | C14 | 46.8° | 60.0° |
| C11 | C12 | C13 | H19 | 74.1° | 59.9° |
| C11 | C12 | C13 | H20 | 167.8° | 180.0° |
| C12 | C11 | C16 | C15 | 49.0° | 60.0° |
| C12 | C11 | C16 | H25 | 71.8° | 60.0° |
| C12 | C11 | C16 | H26 | 169.8° | 180.0° |
| C16 | C11 | C12 | C13 | 55.6° | 60.0° |
| C16 | C11 | C12 | H17 | 175.8° | 180.0° |
| C16 | C11 | C12 | H18 | 64.6° | 60.0° |
| C11 | C16 | C15 | C14 | 32.5° | 60.0° |
| C11 | C16 | C15 | H25 | 120.8° | 120.0° |
| C11 | C16 | C15 | H26 | 120.8° | 119.9° |
| C11 | C16 | C15 | H23 | 88.7° | 60.0° |
| C11 | C16 | C15 | H24 | 153.5° | 180.0° |
| C11 | C16 | H25 | H26 | 117.5° | 120.0° |
| H16 | C11 | C12 | C13 | 62.4° | 59.9° |
| H16 | C11 | C12 | H17 | 57.9° | 60.1° |
| H16 | C11 | C12 | H18 | 177.4° | 179.9° |
| H16 | C11 | C16 | C15 | 68.9° | 60.0° |
| H16 | C11 | C16 | H25 | 170.3° | 180.0° |
| H16 | C11 | C16 | H26 | 51.9° | 60.0° |
| C13 | C12 | H17 | H18 | 119.3° | 120.0° |
| C12 | C13 | C14 | H19 | 121.0° | 120.0° |
| C12 | C13 | C14 | H20 | 120.9° | 120.0° |
| C12 | C13 | H19 | H20 | 117.0° | 120.1° |
| C12 | C13 | C14 | C15 | 32.1° | 60.0° |
| C12 | C13 | C14 | H21 | 153.2° | 180.0° |
| C12 | C13 | C14 | H22 | 89.1° | 60.0° |
| H17 | C12 | C13 | C14 | 167.1° | 180.0° |
| H17 | C12 | C13 | H19 | 46.1° | 60.0° |
| H17 | C12 | C13 | H20 | 72.0° | 60.0° |
| H18 | C12 | C13 | C14 | 73.4° | 60.0° |
| H18 | C12 | C13 | H19 | 165.6° | 179.9° |
| H18 | C12 | C13 | H20 | 47.6° | 60.0° |
| C14 | C13 | H19 | H20 | 117.0° | 120.0° |
| C13 | C14 | C15 | H21 | 121.2° | 120.0° |
| C13 | C14 | C15 | H22 | 121.2° | 119.9° |
| C13 | C14 | H21 | H22 | 116.2° | 120.0° |
| C13 | C14 | C15 | C16 | 24.2° | 60.0° |
| C13 | C14 | C15 | H23 | 96.9° | 60.0° |
| C13 | C14 | C15 | H24 | 145.3° | 180.0° |
| H19 | C13 | C14 | C15 | 88.9° | 60.0° |
| H19 | C13 | C14 | H21 | 32.3° | 60.0° |
| H19 | C13 | C14 | H22 | 149.9° | NaN° |
| H20 | C13 | C14 | C15 | 153.0° | 180.0° |
| H20 | C13 | C14 | H21 | 85.8° | 60.0° |
| H20 | C13 | C14 | H22 | 31.8° | 60.0° |
| C15 | C14 | H21 | H22 | 116.2° | 120.1° |
| C14 | C15 | C16 | H23 | 121.1° | 120.1° |
| C14 | C15 | C16 | H24 | 121.1° | 120.0° |
| C14 | C15 | H23 | H24 | 116.6° | 120.0° |
| C14 | C15 | C16 | H25 | 88.3° | 59.9° |
| C14 | C15 | C16 | H26 | 153.3° | 180.0° |
| H21 | C14 | C15 | C16 | 145.4° | 180.0° |
| H21 | C14 | C15 | H23 | 24.3° | 60.0° |
| H21 | C14 | C15 | H24 | 93.5° | 60.0° |
| H22 | C14 | C15 | C16 | 96.9° | 59.9° |
| H22 | C14 | C15 | H23 | 142.0° | 180.0° |
| H22 | C14 | C15 | H24 | 24.1° | 60.1° |
| C16 | C15 | H23 | H24 | 116.6° | 120.0° |
| C15 | C16 | H25 | H26 | 117.6° | 120.1° |
| H23 | C15 | C16 | H25 | 150.6° | 180.0° |
| H23 | C15 | C16 | H26 | 32.1° | 59.9° |
| H24 | C15 | C16 | H25 | 32.8° | 60.0° |
| H24 | C15 | C16 | H26 | 85.7° | 60.1° |
| C17 | N4 | H27 | C9 | 180.0° | 179.9° |
| N4 | C17 | C18 | C19 | 144.1° | 120.0° |
| N4 | C17 | C18 | H28 | 107.5° | 120.0° |
| N4 | C17 | C19 | H28 | 106.3° | 120.0° |
| N4 | C17 | C18 | O5 | 107.7° | 0.0° |
| N4 | C17 | C19 | C20 | 78.2° | 65.9° |
| N4 | C17 | C19 | H29 | 41.3° | 54.1° |
| N4 | C17 | C19 | H30 | 162.3° | 174.2° |
| N4 | C17 | C18 | N5 | 69.0° | 180.0° |
| H27 | N4 | C17 | C18 | 98.2° | 97.7° |
| H27 | N4 | C17 | C19 | 115.0° | 22.4° |
| H27 | N4 | C17 | H28 | 9.0° | 142.4° |
| C18 | C17 | C19 | H28 | 108.4° | 120.0° |
| C17 | C18 | O5 | N5 | 176.5° | 180.0° |
| C18 | C17 | C19 | C20 | 136.5° | 174.1° |
| C18 | C17 | C19 | H29 | 104.0° | 65.9° |
| C18 | C17 | C19 | H30 | 17.0° | 54.1° |
| C17 | C18 | N5 | C21 | 171.2° | 175.1° |
| C17 | C18 | N5 | H32 | 8.8° | 4.9° |
| C18 | C17 | N4 | C9 | 81.8° | 82.2° |
| C19 | C17 | C18 | O5 | 36.4° | 120.0° |
| C17 | C19 | C20 | H29 | 119.5° | 120.0° |
| C17 | C19 | C20 | H30 | 119.5° | 120.0° |
| C17 | C19 | H29 | H30 | 121.4° | 120.0° |
| C17 | C19 | C20 | O6 | 154.9° | 4.4° |
| C17 | C19 | C20 | O7 | 11.0° | 175.5° |
| C19 | C17 | N4 | C9 | 65.0° | 157.7° |
| C19 | C17 | C18 | N5 | 146.9° | 60.0° |
| H28 | C17 | C18 | O5 | 144.8° | 120.0° |
| H28 | C17 | C19 | C20 | 28.1° | 54.1° |
| H28 | C17 | C19 | H29 | 147.6° | 174.1° |
| H28 | C17 | C19 | H30 | 91.4° | 65.9° |
| H28 | C17 | N4 | C9 | 171.0° | 37.7° |
| H28 | C17 | C18 | N5 | 38.5° | 60.0° |
| O5 | C18 | N5 | C21 | 12.1° | 5.0° |
| O5 | C18 | N5 | H32 | 167.9° | 175.0° |
| C20 | C19 | H29 | H30 | 121.5° | 120.0° |
| C19 | C20 | O6 | O7 | 163.7° | 180.0° |
| C19 | C20 | O7 | H31 | 164.9° | 180.0° |
| H29 | C19 | C20 | O6 | 35.4° | 115.5° |
| H29 | C19 | C20 | O7 | 130.4° | 64.5° |
| H30 | C19 | C20 | O6 | 85.6° | 124.4° |
| H30 | C19 | C20 | O7 | 108.5° | 55.5° |
| O6 | C20 | O7 | H31 | 0.0° | 0.0° |
| C21 | N5 | H32 | C18 | 180.0° | 180.0° |
| N5 | C21 | C22 | C23 | 124.6° | 120.0° |
| N5 | C21 | C22 | H33 | 119.8° | 120.1° |
| N5 | C21 | C23 | H33 | 117.1° | 120.1° |
| N5 | C21 | C22 | O8 | 157.3° | 21.5° |
| N5 | C21 | C23 | C24 | 67.0° | 177.4° |
| N5 | C21 | C23 | H34 | 54.2° | 57.4° |
| N5 | C21 | C23 | H35 | 171.8° | 62.6° |
| N5 | C21 | C22 | N6 | 26.9° | 158.5° |
| H32 | N5 | C21 | C22 | 101.0° | 28.4° |
| H32 | N5 | C21 | C23 | 22.9° | 91.6° |
| H32 | N5 | C21 | H33 | 139.4° | 148.4° |
| C22 | C21 | C23 | H33 | 115.9° | 120.0° |
| C21 | C22 | O8 | N6 | 175.8° | 180.0° |
| C22 | C21 | C23 | C24 | 165.9° | 62.7° |
| C22 | C21 | C23 | H34 | 72.9° | 177.3° |
| C22 | C21 | C23 | H35 | 44.7° | 57.4° |
| C21 | C22 | N6 | C27 | 174.2° | 174.6° |
| C21 | C22 | N6 | H43 | 5.8° | 5.4° |
| C22 | C21 | N5 | C18 | 79.0° | 151.7° |
| C23 | C21 | C22 | O8 | 78.1° | 98.5° |
| C21 | C23 | C24 | H34 | 121.2° | 120.0° |
| C21 | C23 | C24 | H35 | 121.2° | 120.0° |
| C21 | C23 | H34 | H35 | 116.1° | 120.0° |
| C21 | C23 | C24 | C25 | 158.9° | 66.1° |
| C21 | C23 | C24 | C26 | 66.2° | 173.9° |
| C21 | C23 | C24 | H36 | 46.4° | 53.9° |
| C23 | C21 | N5 | C18 | 157.1° | 88.4° |
| C23 | C21 | C22 | N6 | 97.6° | 81.5° |
| H33 | C21 | C22 | O8 | 37.5° | 141.5° |
| H33 | C21 | C23 | C24 | 50.0° | 57.3° |
| H33 | C21 | C23 | H34 | 171.3° | 62.7° |
| H33 | C21 | C23 | H35 | 71.2° | 177.3° |
| H33 | C21 | N5 | C18 | 40.6° | 31.7° |
| H33 | C21 | C22 | N6 | 146.8° | 38.4° |
| O8 | C22 | N6 | C27 | 1.5° | 5.4° |
| O8 | C22 | N6 | H43 | 178.5° | 174.6° |
| C24 | C23 | H34 | H35 | 116.1° | 120.0° |
| C23 | C24 | C25 | C26 | 134.4° | 120.1° |
| C23 | C24 | C25 | H36 | 112.4° | 120.0° |
| C23 | C24 | C26 | H36 | 112.7° | 120.0° |
| C23 | C24 | C25 | H37 | 180.0° | 176.2° |
| C23 | C24 | C25 | H38 | 60.0° | 56.1° |
| C23 | C24 | C25 | H39 | 60.0° | 63.9° |
| C23 | C24 | C26 | H40 | 180.0° | 60.0° |
| C23 | C24 | C26 | H41 | 60.0° | 180.0° |
| C23 | C24 | C26 | H42 | 60.0° | 60.0° |
| H34 | C23 | C24 | C25 | 37.6° | 53.9° |
| H34 | C23 | C24 | C26 | 172.5° | 66.1° |
| H34 | C23 | C24 | H36 | 74.8° | 174.0° |
| H35 | C23 | C24 | C25 | 79.9° | 173.9° |
| H35 | C23 | C24 | C26 | 55.0° | 53.9° |
| H35 | C23 | C24 | H36 | 167.6° | 66.1° |
| C25 | C24 | C26 | H36 | 113.3° | 120.0° |
| C24 | C25 | H37 | H38 | 120.0° | 120.0° |
| C24 | C25 | H37 | H39 | 120.0° | 120.0° |
| C24 | C25 | H38 | H39 | 120.0° | 120.0° |
| C25 | C24 | C26 | H40 | 46.0° | 180.0° |
| C25 | C24 | C26 | H41 | 74.1° | 60.0° |
| C25 | C24 | C26 | H42 | 166.0° | 60.0° |
| C26 | C24 | C25 | H37 | 45.6° | 63.8° |
| C26 | C24 | C25 | H38 | 165.6° | 176.2° |
| C26 | C24 | C25 | H39 | 74.4° | 56.2° |
| C24 | C26 | H40 | H41 | 120.0° | 120.1° |
| C24 | C26 | H40 | H42 | 120.0° | 120.0° |
| C24 | C26 | H41 | H42 | 120.0° | 120.0° |
| H36 | C24 | C25 | H37 | 67.6° | 56.2° |
| H36 | C24 | C25 | H38 | 52.4° | 63.9° |
| H36 | C24 | C25 | H39 | 172.4° | 176.2° |
| H36 | C24 | C26 | H40 | 67.3° | 60.0° |
| H36 | C24 | C26 | H41 | 172.7° | 60.0° |
| H36 | C24 | C26 | H42 | 52.7° | 180.0° |
| H37 | C25 | H38 | H39 | 120.0° | 120.0° |
| H40 | C26 | H41 | H42 | 120.0° | 119.9° |
| C27 | N6 | H43 | C22 | 180.0° | 180.0° |
| N6 | C27 | C28 | C29 | 131.1° | 120.0° |
| N6 | C27 | C28 | H44 | 115.2° | 120.0° |
| N6 | C27 | C29 | H44 | 116.7° | 120.0° |
| N6 | C27 | C28 | O9 | 132.6° | 0.1° |
| N6 | C27 | C28 | O10 | 46.0° | 180.0° |
| N6 | C27 | C29 | C30 | 36.7° | 65.0° |
| N6 | C27 | C29 | H46 | 84.2° | 55.0° |
| N6 | C27 | C29 | H47 | 157.5° | 175.0° |
| H43 | N6 | C27 | C28 | 41.6° | 95.1° |
| H43 | N6 | C27 | C29 | 86.7° | 25.0° |
| H43 | N6 | C27 | H44 | 156.9° | 145.0° |
| C28 | C27 | C29 | H44 | 113.8° | 120.0° |
| C27 | C28 | O9 | O10 | 178.5° | 179.9° |
| C27 | C28 | O10 | H45 | 178.5° | 180.0° |
| C28 | C27 | C29 | C30 | 166.2° | 175.0° |
| C28 | C27 | C29 | H46 | 45.3° | 65.0° |
| C28 | C27 | C29 | H47 | 73.0° | 55.1° |
| C28 | C27 | N6 | C22 | 138.3° | 85.0° |
| C29 | C27 | C28 | O9 | 96.3° | 120.0° |
| C29 | C27 | C28 | O10 | 85.2° | 60.0° |
| C27 | C29 | C30 | H46 | 120.9° | 120.0° |
| C27 | C29 | C30 | H47 | 120.8° | 120.0° |
| C27 | C29 | H46 | H47 | 117.3° | 120.1° |
| C27 | C29 | C30 | C31 | 104.0° | 90.0° |
| C27 | C29 | C30 | C32 | 74.2° | 90.2° |
| C29 | C27 | N6 | C22 | 93.4° | 155.0° |
| H44 | C27 | C28 | O9 | 17.3° | 120.0° |
| H44 | C27 | C28 | O10 | 161.2° | 60.0° |
| H44 | C27 | C29 | C30 | 80.0° | 55.0° |
| H44 | C27 | C29 | H46 | 159.2° | 175.0° |
| H44 | C27 | C29 | H47 | 40.9° | 64.9° |
| H44 | C27 | N6 | C22 | 23.1° | 35.0° |
| O9 | C28 | O10 | H45 | 0.0° | 0.1° |
| C30 | C29 | H46 | H47 | 117.4° | 120.0° |
| C29 | C30 | C31 | C32 | 178.2° | 179.8° |
| C29 | C30 | C31 | C33 | 178.4° | 180.0° |
| C29 | C30 | C31 | H48 | 1.5° | 0.0° |
| C29 | C30 | C32 | C34 | 178.3° | 179.9° |
| C29 | C30 | C32 | H49 | 1.7° | 0.1° |
| H46 | C29 | C30 | C31 | 16.9° | 30.0° |
| H46 | C29 | C30 | C32 | 164.9° | 149.8° |
| H47 | C29 | C30 | C31 | 135.2° | 150.0° |
| H47 | C29 | C30 | C32 | 46.6° | 29.8° |
| C30 | C31 | C33 | H48 | 180.0° | 180.0° |
| C31 | C30 | C32 | C34 | 0.2° | 0.2° |
| C31 | C30 | C32 | H49 | 179.9° | 179.7° |
| C30 | C31 | C33 | C35 | 0.4° | 0.0° |
| C30 | C31 | C33 | H50 | 179.6° | 180.0° |
| C32 | C30 | C31 | C33 | 0.3° | 0.3° |
| C32 | C30 | C31 | H48 | 179.7° | 179.8° |
| C30 | C32 | C34 | H49 | 180.0° | 179.9° |
| C30 | C32 | C34 | C35 | 0.2° | 0.1° |
| C30 | C32 | C34 | H51 | 179.8° | 179.9° |
| C31 | C33 | C35 | H50 | 180.0° | 180.0° |
| C31 | C33 | C35 | C34 | 0.5° | 0.3° |
| C31 | C33 | C35 | CL1 | 179.1° | 179.9° |
| H48 | C31 | C33 | C35 | 179.6° | 180.0° |
| H48 | C31 | C33 | H50 | 0.4° | 0.0° |
| C32 | C34 | C35 | C33 | 0.4° | 0.4° |
| C32 | C34 | C35 | H51 | 180.0° | 179.9° |
| C32 | C34 | C35 | CL1 | 179.3° | 180.0° |
| H49 | C32 | C34 | C35 | 179.8° | 180.0° |
| H49 | C32 | C34 | H51 | 0.2° | 0.0° |
| C33 | C35 | C34 | CL1 | 179.6° | 179.7° |
| C33 | C35 | C34 | H51 | 179.6° | 179.7° |
| H50 | C33 | C35 | C34 | 179.5° | 179.7° |
| H50 | C33 | C35 | CL1 | 0.8° | 0.1° |
| H51 | C34 | C35 | CL1 | 0.8° | 0.1° |
