PRD_001111
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.17Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.29Å | |
| C7 | N2 | sing | 1.35Å | 1.22Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.47Å | 1.49Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.56Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | O4 | doub | 1.21Å | 1.26Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C16 | sing | 1.53Å | 1.58Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| 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 | 1.47Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.49Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.22Å | |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | O6 | doub | 1.21Å | 1.28Å | |
| C20 | O7 | sing | 1.34Å | 1.24Å | |
| O7 | H31 | sing | 0.97Å | 0.95Å | |
| N5 | C21 | sing | 1.47Å | 1.61Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.45Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | O8 | doub | 1.21Å | 1.23Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| 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 | C35 | sing | 1.47Å | 1.49Å | |
| N6 | H43 | sing | 0.97Å | 1.00Å | |
| O9 | C32 | doub | 1.21Å | 1.28Å | |
| CL1 | C33 | sing | 1.74Å | 1.74Å | |
| C33 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H44 | sing | 1.08Å | 1.08Å | |
| CL2 | C28 | sing | 1.74Å | 1.66Å | |
| C28 | C30 | doub | 1.38Å | 1.35Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | C29 | doub | 1.38Å | 1.43Å | Aromatic |
| C29 | H45 | sing | 1.08Å | 1.08Å | |
| C30 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | H46 | sing | 1.08Å | 1.08Å | |
| C34 | C31 | sing | 1.51Å | 1.51Å | |
| C31 | C35 | sing | 1.53Å | 1.59Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | C32 | sing | 1.51Å | 1.60Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C32 | O10 | sing | 1.34Å | 1.29Å | |
| O10 | H50 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.30Å | |
| C4 | N3 | sing | 1.35Å | 1.34Å | |
| C9 | N4 | sing | 1.35Å | 1.32Å | |
| C18 | N5 | sing | 1.35Å | 1.34Å | |
| C22 | N6 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.2° | 120.0° |
| O1 | C1 | N1 | 124.4° | 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 | 114.4° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 114.9° | 120.0° |
| N1 | C3 | C4 | 115.5° | 109.5° |
| N1 | C3 | C5 | 113.3° | 109.5° |
| N1 | C3 | H5 | 106.5° | 109.5° |
| C3 | N1 | C1 | 130.1° | 120.1° |
| H4 | N1 | C1 | 114.9° | 120.0° |
| C4 | C3 | C5 | 109.2° | 109.5° |
| C4 | C3 | H5 | 105.9° | 109.5° |
| C3 | C4 | O2 | 118.7° | 120.0° |
| C3 | C4 | N3 | 113.0° | 120.0° |
| C5 | C3 | H5 | 105.7° | 109.5° |
| C3 | C5 | C6 | 113.4° | 109.4° |
| C3 | C5 | H6 | 108.5° | 109.4° |
| C3 | C5 | H7 | 108.5° | 109.5° |
| O2 | C4 | N3 | 128.2° | 120.0° |
| C6 | C5 | H6 | 108.5° | 109.5° |
| C6 | C5 | H7 | 108.5° | 109.5° |
| C5 | C6 | C7 | 118.3° | 109.5° |
| C5 | C6 | H8 | 107.2° | 109.5° |
| C5 | C6 | H9 | 107.2° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C7 | C6 | H8 | 107.2° | 109.4° |
| C7 | C6 | H9 | 107.2° | 109.5° |
| C6 | C7 | O3 | 126.9° | 120.0° |
| C6 | C7 | N2 | 115.0° | 120.0° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| O3 | C7 | N2 | 118.1° | 120.0° |
| C7 | N2 | H10 | 120.0° | 120.0° |
| C7 | N2 | H11 | 120.0° | 120.1° |
| H10 | N2 | H11 | 120.0° | 119.9° |
| C8 | N3 | H12 | 118.2° | 120.0° |
| N3 | C8 | C9 | 107.3° | 109.4° |
| N3 | C8 | C10 | 110.1° | 109.4° |
| N3 | C8 | H13 | 110.6° | 109.5° |
| C8 | N3 | C4 | 123.7° | 120.0° |
| H12 | N3 | C4 | 118.2° | 120.0° |
| C9 | C8 | C10 | 109.3° | 109.5° |
| C9 | C8 | H13 | 109.7° | 109.5° |
| C8 | C9 | O4 | 124.4° | 120.0° |
| C8 | C9 | N4 | 110.4° | 120.0° |
| C10 | C8 | H13 | 109.8° | 109.5° |
| C8 | C10 | C11 | 110.2° | 109.5° |
| C8 | C10 | H14 | 109.3° | 109.5° |
| C8 | C10 | H15 | 109.3° | 109.4° |
| O4 | C9 | N4 | 125.2° | 120.0° |
| C11 | C10 | H14 | 109.3° | 109.5° |
| C11 | C10 | H15 | 109.3° | 109.5° |
| C10 | C11 | C12 | 110.5° | 109.5° |
| C10 | C11 | C16 | 112.0° | 109.5° |
| C10 | C11 | H16 | 105.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| C12 | C11 | C16 | 117.1° | 109.4° |
| C12 | C11 | H16 | 105.5° | 109.4° |
| C11 | C12 | C13 | 106.8° | 109.5° |
| C11 | C12 | H17 | 110.1° | 109.5° |
| C11 | C12 | H18 | 110.1° | 109.5° |
| C16 | C11 | H16 | 105.3° | 109.5° |
| C11 | C16 | C15 | 113.4° | 109.5° |
| C11 | C16 | H25 | 108.5° | 109.5° |
| C11 | C16 | H26 | 108.5° | 109.5° |
| C13 | C12 | H17 | 110.1° | 109.5° |
| C13 | C12 | H18 | 110.1° | 109.5° |
| C12 | C13 | C14 | 103.8° | 109.4° |
| C12 | C13 | H19 | 110.8° | 109.5° |
| C12 | C13 | H20 | 110.9° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| C14 | C13 | H19 | 110.9° | 109.5° |
| C14 | C13 | H20 | 110.8° | 109.5° |
| C13 | C14 | C15 | 108.9° | 109.5° |
| C13 | C14 | H21 | 109.6° | 109.4° |
| C13 | C14 | H22 | 109.6° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| C15 | C14 | H21 | 109.6° | 109.5° |
| C15 | C14 | H22 | 109.6° | 109.5° |
| C14 | C15 | C16 | 117.4° | 109.5° |
| C14 | C15 | H23 | 107.4° | 109.5° |
| C14 | C15 | H24 | 107.4° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| C16 | C15 | H23 | 107.5° | 109.5° |
| C16 | C15 | H24 | 107.4° | 109.5° |
| C15 | C16 | H25 | 108.5° | 109.4° |
| C15 | C16 | H26 | 108.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.4° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| C17 | N4 | H27 | 117.1° | 120.0° |
| N4 | C17 | C18 | 108.3° | 109.5° |
| N4 | C17 | C19 | 110.6° | 109.5° |
| N4 | C17 | H28 | 111.0° | 109.4° |
| C17 | N4 | C9 | 125.8° | 120.0° |
| H27 | N4 | C9 | 117.1° | 120.0° |
| C18 | C17 | C19 | 106.1° | 109.5° |
| C18 | C17 | H28 | 110.0° | 109.5° |
| C17 | C18 | O5 | 121.0° | 120.0° |
| C17 | C18 | N5 | 118.2° | 120.0° |
| C19 | C17 | H28 | 110.8° | 109.4° |
| C17 | C19 | C20 | 113.8° | 109.5° |
| C17 | C19 | H29 | 108.4° | 109.5° |
| C17 | C19 | H30 | 108.4° | 109.5° |
| O5 | C18 | N5 | 120.8° | 120.0° |
| C20 | C19 | H29 | 108.4° | 109.4° |
| C20 | C19 | H30 | 108.4° | 109.5° |
| C19 | C20 | O6 | 122.7° | 120.0° |
| C19 | C20 | O7 | 111.7° | 120.0° |
| H29 | C19 | H30 | 109.5° | 109.4° |
| O6 | C20 | O7 | 125.6° | 120.0° |
| C20 | O7 | H31 | 109.5° | 117.0° |
| C21 | N5 | H32 | 117.0° | 120.0° |
| N5 | C21 | C22 | 112.0° | 109.4° |
| N5 | C21 | C23 | 116.7° | 109.4° |
| N5 | C21 | H33 | 105.1° | 109.5° |
| C21 | N5 | C18 | 126.0° | 120.0° |
| H32 | N5 | C18 | 117.0° | 120.1° |
| C22 | C21 | C23 | 109.5° | 109.5° |
| C22 | C21 | H33 | 106.9° | 109.5° |
| C21 | C22 | O8 | 119.5° | 120.0° |
| C21 | C22 | N6 | 119.0° | 120.0° |
| C23 | C21 | H33 | 105.9° | 109.5° |
| C21 | C23 | C24 | 117.6° | 109.4° |
| C21 | C23 | H34 | 107.4° | 109.5° |
| C21 | C23 | H35 | 107.4° | 109.5° |
| O8 | C22 | N6 | 121.3° | 120.0° |
| C24 | C23 | H34 | 107.4° | 109.5° |
| C24 | C23 | H35 | 107.4° | 109.4° |
| C23 | C24 | C25 | 113.2° | 109.5° |
| C23 | C24 | C26 | 113.2° | 109.5° |
| C23 | C24 | H36 | 104.9° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| C25 | C24 | C26 | 114.2° | 109.5° |
| C25 | C24 | H36 | 105.1° | 109.5° |
| C24 | C25 | H37 | 109.5° | 109.5° |
| C24 | C25 | H38 | 109.5° | 109.4° |
| C24 | C25 | H39 | 109.5° | 109.4° |
| C26 | C24 | H36 | 105.1° | 109.5° |
| C24 | C26 | H40 | 109.5° | 109.5° |
| C24 | C26 | H41 | 109.5° | 109.4° |
| C24 | C26 | H42 | 109.5° | 109.4° |
| H37 | C25 | H38 | 109.5° | 109.5° |
| H37 | C25 | H39 | 109.5° | 109.5° |
| H38 | C25 | H39 | 109.4° | 109.4° |
| H40 | C26 | H41 | 109.4° | 109.5° |
| H40 | C26 | H42 | 109.5° | 109.4° |
| H41 | C26 | H42 | 109.5° | 109.5° |
| C35 | N6 | H43 | 115.0° | 120.0° |
| N6 | C35 | C31 | 118.8° | 109.5° |
| N6 | C35 | C32 | 105.5° | 109.5° |
| N6 | C35 | H49 | 104.9° | 109.4° |
| C35 | N6 | C22 | 129.9° | 120.0° |
| H43 | N6 | C22 | 115.0° | 120.0° |
| O9 | C32 | C35 | 119.6° | 120.0° |
| O9 | C32 | O10 | 122.2° | 120.0° |
| CL1 | C33 | C27 | 124.6° | 120.0° |
| CL1 | C33 | C28 | 116.4° | 120.0° |
| C33 | C27 | C29 | 116.7° | 120.0° |
| C33 | C27 | H44 | 121.7° | 120.0° |
| C27 | C33 | C28 | 119.0° | 120.0° |
| C29 | C27 | H44 | 121.6° | 120.0° |
| C27 | C29 | C34 | 122.4° | 120.0° |
| C27 | C29 | H45 | 118.8° | 120.0° |
| CL2 | C28 | C30 | 115.5° | 120.0° |
| CL2 | C28 | C33 | 120.7° | 120.1° |
| C30 | C28 | C33 | 123.8° | 119.9° |
| C28 | C30 | C34 | 119.2° | 120.0° |
| C28 | C30 | H46 | 120.4° | 120.0° |
| C34 | C29 | H45 | 118.8° | 120.0° |
| C29 | C34 | C30 | 118.9° | 120.0° |
| C29 | C34 | C31 | 125.1° | 120.0° |
| C34 | C30 | H46 | 120.4° | 120.0° |
| C30 | C34 | C31 | 116.0° | 120.0° |
| C34 | C31 | C35 | 104.9° | 109.5° |
| C34 | C31 | H47 | 110.6° | 109.5° |
| C34 | C31 | H48 | 110.6° | 109.5° |
| C35 | C31 | H47 | 110.6° | 109.5° |
| C35 | C31 | H48 | 110.6° | 109.5° |
| C31 | C35 | C32 | 118.0° | 109.5° |
| C31 | C35 | H49 | 103.9° | 109.5° |
| H47 | C31 | H48 | 109.4° | 109.4° |
| C32 | C35 | H49 | 103.9° | 109.5° |
| C35 | C32 | O10 | 118.1° | 120.0° |
| C32 | O10 | H50 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 177.9° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 90.0° |
| O1 | C1 | C2 | H2 | 120.0° | 150.0° |
| O1 | C1 | C2 | H3 | 120.0° | 30.0° |
| O1 | C1 | N1 | C3 | 0.3° | 0.0° |
| O1 | C1 | N1 | H4 | 179.7° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 177.5° | 179.7° |
| C2 | C1 | N1 | H4 | 2.4° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 177.9° | 89.8° |
| H2 | C2 | C1 | N1 | 62.1° | 30.3° |
| H3 | C2 | C1 | N1 | 57.9° | 150.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 129.1° | 120.0° |
| N1 | C3 | C4 | H5 | 117.5° | 120.0° |
| N1 | C3 | C5 | H5 | 116.3° | 120.0° |
| N1 | C3 | C4 | O2 | 59.3° | 20.0° |
| N1 | C3 | C5 | C6 | 169.3° | 65.0° |
| N1 | C3 | C5 | H6 | 48.7° | 55.0° |
| N1 | C3 | C5 | H7 | 70.1° | 175.0° |
| N1 | C3 | C4 | N3 | 121.2° | 160.0° |
| H4 | N1 | C3 | C4 | 125.0° | 120.0° |
| H4 | N1 | C3 | C5 | 2.0° | 120.0° |
| H4 | N1 | C3 | H5 | 117.8° | 0.0° |
| C4 | C3 | C5 | H5 | 113.5° | 120.0° |
| C3 | C4 | O2 | N3 | 179.4° | 180.0° |
| C4 | C3 | C5 | C6 | 60.5° | 175.0° |
| C4 | C3 | C5 | H6 | 179.0° | 65.0° |
| C4 | C3 | C5 | H7 | 60.1° | 55.0° |
| C3 | C4 | N3 | C8 | 179.3° | 180.0° |
| C3 | C4 | N3 | H12 | 0.7° | 0.0° |
| C4 | C3 | N1 | C1 | 55.0° | 60.0° |
| C5 | C3 | C4 | O2 | 69.7° | 100.0° |
| C3 | C5 | C6 | H6 | 120.6° | 119.9° |
| C3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C3 | C5 | H6 | H7 | 118.2° | 120.0° |
| C3 | C5 | C6 | C7 | 54.0° | 180.0° |
| C3 | C5 | C6 | H8 | 175.3° | 60.0° |
| C3 | C5 | C6 | H9 | 67.2° | 60.0° |
| C5 | C3 | N1 | C1 | 178.0° | 60.0° |
| C5 | C3 | C4 | N3 | 109.8° | 80.0° |
| H5 | C3 | C4 | O2 | 176.9° | 140.0° |
| H5 | C3 | C5 | C6 | 53.0° | 55.0° |
| H5 | C3 | C5 | H6 | 67.6° | 175.0° |
| H5 | C3 | C5 | H7 | 173.6° | 65.0° |
| H5 | C3 | N1 | C1 | 62.2° | 180.0° |
| H5 | C3 | C4 | N3 | 3.6° | 40.0° |
| O2 | C4 | N3 | C8 | 0.2° | 0.0° |
| O2 | C4 | N3 | H12 | 179.8° | 180.0° |
| C6 | C5 | H6 | H7 | 118.2° | 120.1° |
| C5 | C6 | C7 | H8 | 121.3° | 120.0° |
| C5 | C6 | C7 | H9 | 121.3° | 120.0° |
| C5 | C6 | H8 | H9 | 116.0° | 120.0° |
| C5 | C6 | C7 | O3 | 117.4° | 0.0° |
| C5 | C6 | C7 | N2 | 63.4° | 180.0° |
| H6 | C5 | C6 | C7 | 66.5° | 60.0° |
| H6 | C5 | C6 | H8 | 54.7° | 180.0° |
| H6 | C5 | C6 | H9 | 172.2° | 60.0° |
| H7 | C5 | C6 | C7 | 174.6° | 60.0° |
| H7 | C5 | C6 | H8 | 64.1° | 59.9° |
| H7 | C5 | C6 | H9 | 53.3° | 180.0° |
| C7 | C6 | H8 | H9 | 116.0° | 119.9° |
| C6 | C7 | O3 | N2 | 179.3° | 180.0° |
| C6 | C7 | N2 | H10 | 179.3° | 0.1° |
| C6 | C7 | N2 | H11 | 0.7° | 180.0° |
| H8 | C6 | C7 | O3 | 121.4° | 120.1° |
| H8 | C6 | C7 | N2 | 57.9° | 60.0° |
| H9 | C6 | C7 | O3 | 3.9° | 120.0° |
| H9 | C6 | C7 | N2 | 175.4° | 60.0° |
| O3 | C7 | N2 | H10 | 0.0° | 180.0° |
| O3 | C7 | N2 | H11 | 180.0° | 0.0° |
| C7 | N2 | H10 | H11 | 180.0° | 179.9° |
| C8 | N3 | H12 | C4 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 119.4° | 120.0° |
| N3 | C8 | C9 | H13 | 120.2° | 120.0° |
| N3 | C8 | C10 | H13 | 122.1° | 120.0° |
| N3 | C8 | C9 | O4 | 25.1° | 0.1° |
| N3 | C8 | C10 | C11 | 57.4° | 65.0° |
| N3 | C8 | C10 | H14 | 62.8° | 55.0° |
| N3 | C8 | C10 | H15 | 177.5° | 175.0° |
| N3 | C8 | C9 | N4 | 155.7° | 179.9° |
| H12 | N3 | C8 | C9 | 87.6° | 25.0° |
| H12 | N3 | C8 | C10 | 31.3° | 95.0° |
| H12 | N3 | C8 | H13 | 152.9° | 145.0° |
| C9 | C8 | C10 | H13 | 120.3° | 120.1° |
| C8 | C9 | O4 | N4 | 179.1° | 179.9° |
| C9 | C8 | C10 | C11 | 175.0° | 175.0° |
| C9 | C8 | C10 | H14 | 54.9° | 65.0° |
| C9 | C8 | C10 | H15 | 64.9° | 55.1° |
| C8 | C9 | N4 | C17 | 179.3° | 175.1° |
| C8 | C9 | N4 | H27 | 0.7° | 4.8° |
| C9 | C8 | N3 | C4 | 92.5° | 155.0° |
| C10 | C8 | C9 | O4 | 94.4° | 120.0° |
| C8 | C10 | C11 | H14 | 120.1° | 120.0° |
| C8 | C10 | C11 | H15 | 120.1° | 119.9° |
| C8 | C10 | H14 | H15 | 119.7° | 120.0° |
| C8 | C10 | C11 | C12 | 168.2° | 175.0° |
| C8 | C10 | C11 | C16 | 59.3° | 65.0° |
| C8 | C10 | C11 | H16 | 54.7° | 55.1° |
| C10 | C8 | N3 | C4 | 148.7° | 85.0° |
| C10 | C8 | C9 | N4 | 84.9° | 60.1° |
| H13 | C8 | C9 | O4 | 145.3° | 119.9° |
| H13 | C8 | C10 | C11 | 64.7° | 55.0° |
| H13 | C8 | C10 | H14 | 175.2° | 175.0° |
| H13 | C8 | C10 | H15 | 55.4° | 65.0° |
| H13 | C8 | N3 | C4 | 27.1° | 35.0° |
| H13 | C8 | C9 | N4 | 35.5° | 59.9° |
| O4 | C9 | N4 | C17 | 0.1° | 5.0° |
| O4 | C9 | N4 | H27 | 180.0° | 175.1° |
| C11 | C10 | H14 | H15 | 119.7° | 120.0° |
| C10 | C11 | C12 | C16 | 129.8° | 120.0° |
| C10 | C11 | C12 | H16 | 113.4° | 120.0° |
| C10 | C11 | C16 | H16 | 114.0° | 120.1° |
| C10 | C11 | C12 | C13 | 178.6° | 180.0° |
| C10 | C11 | C12 | H17 | 61.8° | 60.0° |
| C10 | C11 | C12 | H18 | 59.1° | 60.0° |
| C10 | C11 | C16 | C15 | 146.7° | 180.0° |
| C10 | C11 | C16 | H25 | 26.1° | 60.0° |
| C10 | C11 | C16 | H26 | 92.7° | 60.1° |
| H14 | C10 | C11 | C12 | 48.1° | 55.0° |
| H14 | C10 | C11 | C16 | 179.4° | 175.0° |
| H14 | C10 | C11 | H16 | 65.4° | 64.9° |
| H15 | C10 | C11 | C12 | 71.7° | 65.1° |
| H15 | C10 | C11 | C16 | 60.8° | 54.9° |
| H15 | C10 | C11 | H16 | 174.8° | 175.0° |
| C12 | C11 | C16 | H16 | 116.9° | 120.0° |
| C11 | C12 | C13 | H17 | 119.5° | 120.0° |
| C11 | C12 | C13 | H18 | 119.6° | 120.1° |
| C11 | C12 | H17 | H18 | 121.2° | 120.0° |
| C11 | C12 | C13 | C14 | 76.0° | 60.0° |
| C11 | C12 | C13 | H19 | 43.1° | 60.0° |
| C11 | C12 | C13 | H20 | 164.9° | 180.0° |
| C12 | C11 | C16 | C15 | 17.6° | 60.0° |
| C12 | C11 | C16 | H25 | 103.0° | 60.0° |
| C12 | C11 | C16 | H26 | 138.2° | 180.0° |
| C16 | C11 | C12 | C13 | 48.8° | 60.0° |
| C16 | C11 | C12 | H17 | 168.4° | 179.9° |
| C16 | C11 | C12 | H18 | 70.7° | 60.0° |
| C11 | C16 | C15 | C14 | 14.0° | 60.0° |
| C11 | C16 | C15 | H25 | 120.6° | 120.0° |
| C11 | C16 | C15 | H26 | 120.6° | 120.0° |
| C11 | C16 | C15 | H23 | 107.1° | 60.0° |
| C11 | C16 | C15 | H24 | 135.1° | 179.9° |
| C11 | C16 | H25 | H26 | 118.2° | 120.1° |
| H16 | C11 | C12 | C13 | 67.9° | 60.0° |
| H16 | C11 | C12 | H17 | 51.6° | 60.0° |
| H16 | C11 | C12 | H18 | 172.5° | 180.0° |
| H16 | C11 | C16 | C15 | 99.3° | 60.0° |
| H16 | C11 | C16 | H25 | 140.1° | 180.0° |
| H16 | C11 | C16 | H26 | 21.3° | 60.0° |
| C13 | C12 | H17 | H18 | 121.2° | 120.0° |
| C12 | C13 | C14 | H19 | 119.1° | 120.0° |
| C12 | C13 | C14 | H20 | 119.1° | 119.9° |
| C12 | C13 | H19 | H20 | 122.6° | 120.0° |
| C12 | C13 | C14 | C15 | 72.9° | 60.0° |
| C12 | C13 | C14 | H21 | 167.1° | 180.0° |
| C12 | C13 | C14 | H22 | 47.0° | 60.0° |
| H17 | C12 | C13 | C14 | 164.4° | 180.0° |
| H17 | C12 | C13 | H19 | 76.5° | 60.0° |
| H17 | C12 | C13 | H20 | 45.4° | 60.0° |
| H18 | C12 | C13 | C14 | 43.6° | 60.0° |
| H18 | C12 | C13 | H19 | 162.7° | 180.0° |
| H18 | C12 | C13 | H20 | 75.5° | 59.9° |
| C14 | C13 | H19 | H20 | 122.6° | 120.0° |
| C13 | C14 | C15 | H21 | 119.9° | 119.9° |
| C13 | C14 | C15 | H22 | 119.9° | 120.1° |
| C13 | C14 | H21 | H22 | 120.2° | 120.0° |
| C13 | C14 | C15 | C16 | 41.6° | 60.0° |
| C13 | C14 | C15 | H23 | 79.5° | 60.0° |
| C13 | C14 | C15 | H24 | 162.7° | 179.9° |
| H19 | C13 | C14 | C15 | 46.1° | 60.0° |
| H19 | C13 | C14 | H21 | 73.8° | 60.0° |
| H19 | C13 | C14 | H22 | 166.1° | 180.0° |
| H20 | C13 | C14 | C15 | 168.0° | 180.0° |
| H20 | C13 | C14 | H21 | 48.0° | 60.1° |
| H20 | C13 | C14 | H22 | 72.1° | 59.9° |
| C15 | C14 | H21 | H22 | 120.3° | 120.1° |
| C14 | C15 | C16 | H23 | 121.2° | 120.1° |
| C14 | C15 | C16 | H24 | 121.1° | 120.0° |
| C14 | C15 | H23 | H24 | 116.4° | 120.0° |
| C14 | C15 | C16 | H25 | 106.6° | 60.0° |
| C14 | C15 | C16 | H26 | 134.6° | 180.0° |
| H21 | C14 | C15 | C16 | 161.5° | 179.9° |
| H21 | C14 | C15 | H23 | 40.4° | 59.9° |
| H21 | C14 | C15 | H24 | 77.4° | 60.0° |
| H22 | C14 | C15 | C16 | 78.3° | 60.0° |
| H22 | C14 | C15 | H23 | 160.6° | 180.0° |
| H22 | C14 | C15 | H24 | 42.8° | 60.0° |
| C16 | C15 | H23 | H24 | 116.4° | 119.9° |
| C15 | C16 | H25 | H26 | 118.2° | 120.0° |
| H23 | C15 | C16 | H25 | 132.3° | 179.9° |
| H23 | C15 | C16 | H26 | 13.5° | 60.0° |
| H24 | C15 | C16 | H25 | 14.6° | 60.0° |
| H24 | C15 | C16 | H26 | 104.3° | 60.0° |
| C17 | N4 | H27 | C9 | 180.0° | 179.9° |
| N4 | C17 | C18 | C19 | 118.7° | 120.0° |
| N4 | C17 | C18 | H28 | 121.4° | 120.0° |
| N4 | C17 | C19 | H28 | 123.4° | 119.9° |
| N4 | C17 | C18 | O5 | 40.9° | 0.0° |
| N4 | C17 | C19 | C20 | 63.8° | 65.8° |
| N4 | C17 | C19 | H29 | 56.9° | 54.1° |
| N4 | C17 | C19 | H30 | 175.6° | 174.1° |
| N4 | C17 | C18 | N5 | 140.5° | 180.0° |
| H27 | N4 | C17 | C18 | 89.8° | 97.7° |
| H27 | N4 | C17 | C19 | 26.1° | 22.4° |
| H27 | N4 | C17 | H28 | 149.4° | 142.3° |
| C18 | C17 | C19 | H28 | 119.3° | 120.0° |
| C17 | C18 | O5 | N5 | 178.6° | 179.9° |
| C18 | C17 | C19 | C20 | 179.0° | 174.1° |
| C18 | C17 | C19 | H29 | 60.4° | 65.9° |
| C18 | C17 | C19 | H30 | 58.4° | 54.1° |
| C17 | C18 | N5 | C21 | 169.3° | 175.1° |
| C17 | C18 | N5 | H32 | 10.7° | 4.9° |
| C18 | C17 | N4 | C9 | 90.3° | 82.3° |
| C19 | C17 | C18 | O5 | 77.9° | 120.0° |
| C17 | C19 | C20 | H29 | 120.7° | 120.0° |
| C17 | C19 | C20 | H30 | 120.6° | 120.1° |
| C17 | C19 | H29 | H30 | 118.0° | 120.0° |
| C17 | C19 | C20 | O6 | 12.4° | 4.4° |
| C17 | C19 | C20 | O7 | 166.7° | 175.5° |
| C19 | C17 | N4 | C9 | 153.9° | 157.7° |
| C19 | C17 | C18 | N5 | 100.8° | 60.0° |
| H28 | C17 | C18 | O5 | 162.3° | 120.0° |
| H28 | C17 | C19 | C20 | 59.7° | 54.1° |
| H28 | C17 | C19 | H29 | 179.7° | 174.1° |
| H28 | C17 | C19 | H30 | 61.0° | 66.0° |
| H28 | C17 | N4 | C9 | 30.6° | 37.8° |
| H28 | C17 | C18 | N5 | 19.1° | 60.0° |
| O5 | C18 | N5 | C21 | 9.3° | 5.0° |
| O5 | C18 | N5 | H32 | 170.7° | 175.1° |
| C20 | C19 | H29 | H30 | 118.0° | 120.0° |
| C19 | C20 | O6 | O7 | 179.0° | 179.9° |
| C19 | C20 | O7 | H31 | 179.1° | 180.0° |
| H29 | C19 | C20 | O6 | 133.0° | 115.6° |
| H29 | C19 | C20 | O7 | 46.0° | 64.5° |
| H30 | C19 | C20 | O6 | 108.3° | 124.5° |
| H30 | C19 | C20 | O7 | 72.7° | 55.5° |
| O6 | C20 | O7 | H31 | 0.0° | 0.1° |
| C21 | N5 | H32 | C18 | 180.0° | 179.9° |
| N5 | C21 | C22 | C23 | 131.1° | 119.9° |
| N5 | C21 | C22 | H33 | 114.6° | 120.0° |
| N5 | C21 | C23 | H33 | 116.5° | 120.0° |
| N5 | C21 | C22 | O8 | 145.3° | 21.5° |
| N5 | C21 | C23 | C24 | 71.8° | 177.4° |
| N5 | C21 | C23 | H34 | 49.4° | 57.4° |
| N5 | C21 | C23 | H35 | 167.0° | 62.6° |
| N5 | C21 | C22 | N6 | 39.8° | 158.5° |
| H32 | N5 | C21 | C22 | 116.3° | 28.3° |
| H32 | N5 | C21 | C23 | 11.0° | 91.7° |
| H32 | N5 | C21 | H33 | 128.0° | 148.3° |
| C22 | C21 | C23 | H33 | 114.9° | 120.1° |
| C21 | C22 | O8 | N6 | 174.8° | 180.0° |
| C22 | C21 | C23 | C24 | 159.6° | 62.7° |
| C22 | C21 | C23 | H34 | 79.2° | 177.4° |
| C22 | C21 | C23 | H35 | 38.4° | 57.3° |
| C21 | C22 | N6 | C35 | 174.9° | 174.6° |
| C21 | C22 | N6 | H43 | 5.1° | 5.4° |
| C22 | C21 | N5 | C18 | 63.7° | 151.6° |
| C23 | C21 | C22 | O8 | 83.6° | 98.5° |
| C21 | C23 | C24 | H34 | 121.2° | 120.0° |
| C21 | C23 | C24 | H35 | 121.2° | 120.0° |
| C21 | C23 | H34 | H35 | 116.3° | 120.1° |
| C21 | C23 | C24 | C25 | 157.3° | 66.1° |
| C21 | C23 | C24 | C26 | 70.8° | 173.9° |
| C21 | C23 | C24 | H36 | 43.2° | 53.9° |
| C23 | C21 | N5 | C18 | 169.0° | 88.4° |
| C23 | C21 | C22 | N6 | 91.3° | 81.5° |
| H33 | C21 | C22 | O8 | 30.7° | 141.5° |
| H33 | C21 | C23 | C24 | 44.7° | 57.4° |
| H33 | C21 | C23 | H34 | 165.9° | 62.6° |
| H33 | C21 | C23 | H35 | 76.5° | 177.4° |
| H33 | C21 | N5 | C18 | 52.0° | 31.6° |
| H33 | C21 | C22 | N6 | 154.4° | 38.5° |
| O8 | C22 | N6 | C35 | 0.1° | 5.4° |
| O8 | C22 | N6 | H43 | 179.9° | 174.6° |
| C24 | C23 | H34 | H35 | 116.3° | 120.0° |
| C23 | C24 | C25 | C26 | 131.4° | 120.0° |
| C23 | C24 | C25 | H36 | 113.9° | 120.0° |
| C23 | C24 | C26 | H36 | 113.9° | 120.0° |
| C23 | C24 | C25 | H37 | 180.0° | 176.2° |
| C23 | C24 | C25 | H38 | 60.0° | 56.1° |
| C23 | C24 | C25 | H39 | 60.0° | 63.8° |
| 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 | 36.1° | 53.9° |
| H34 | C23 | C24 | C26 | 168.0° | 66.2° |
| H34 | C23 | C24 | H36 | 77.9° | 173.9° |
| H35 | C23 | C24 | C25 | 81.6° | 173.9° |
| H35 | C23 | C24 | C26 | 50.4° | 53.9° |
| H35 | C23 | C24 | H36 | 164.4° | 66.1° |
| C25 | C24 | C26 | H36 | 114.6° | 120.0° |
| C24 | C25 | H37 | H38 | 120.0° | 120.0° |
| C24 | C25 | H37 | H39 | 120.0° | 120.0° |
| C24 | C25 | H38 | H39 | 120.0° | 119.9° |
| C25 | C24 | C26 | H40 | 48.5° | 180.0° |
| C25 | C24 | C26 | H41 | 71.5° | 59.9° |
| C25 | C24 | C26 | H42 | 168.5° | 60.1° |
| C26 | C24 | C25 | H37 | 48.6° | 63.8° |
| C26 | C24 | C25 | H38 | 168.6° | 176.1° |
| C26 | C24 | C25 | H39 | 71.4° | 56.2° |
| C24 | C26 | H40 | H41 | 120.0° | 120.0° |
| C24 | C26 | H40 | H42 | 120.0° | 119.9° |
| C24 | C26 | H41 | H42 | 120.0° | 120.0° |
| H36 | C24 | C25 | H37 | 66.1° | 56.2° |
| H36 | C24 | C25 | H38 | 53.9° | 63.9° |
| H36 | C24 | C25 | H39 | 173.9° | 176.2° |
| H36 | C24 | C26 | H40 | 66.1° | 60.0° |
| H36 | C24 | C26 | H41 | 173.9° | 60.0° |
| H36 | C24 | C26 | H42 | 53.9° | 180.0° |
| H37 | C25 | H38 | H39 | 120.0° | 120.1° |
| H40 | C26 | H41 | H42 | 120.0° | 120.0° |
| C35 | N6 | H43 | C22 | 180.0° | 180.0° |
| N6 | C35 | C32 | O9 | 83.3° | 0.0° |
| N6 | C35 | C31 | C34 | 50.6° | 65.0° |
| N6 | C35 | C31 | C32 | 129.7° | 120.0° |
| N6 | C35 | C31 | H49 | 116.0° | 119.9° |
| N6 | C35 | C31 | H47 | 169.9° | 175.0° |
| N6 | C35 | C31 | H48 | 68.6° | 55.0° |
| N6 | C35 | C32 | H49 | 110.1° | 120.0° |
| N6 | C35 | C32 | O10 | 94.3° | 180.0° |
| H43 | N6 | C35 | C31 | 55.1° | 25.0° |
| H43 | N6 | C35 | C32 | 80.1° | 95.0° |
| H43 | N6 | C35 | H49 | 170.6° | 145.0° |
| O9 | C32 | C35 | C31 | 52.3° | 120.0° |
| O9 | C32 | C35 | O10 | 177.6° | 179.9° |
| O9 | C32 | C35 | H49 | 166.6° | 119.9° |
| O9 | C32 | O10 | H50 | 0.0° | 0.1° |
| CL1 | C33 | C27 | C28 | 179.8° | 180.0° |
| CL1 | C33 | C27 | C29 | 178.1° | 180.0° |
| CL1 | C33 | C27 | H44 | 1.9° | 0.2° |
| CL1 | C33 | C28 | CL2 | 0.9° | 0.3° |
| CL1 | C33 | C28 | C30 | 179.0° | 179.4° |
| C33 | C27 | C29 | H44 | 180.0° | 179.8° |
| C27 | C33 | C28 | CL2 | 179.0° | 179.7° |
| C27 | C33 | C28 | C30 | 1.1° | 0.6° |
| C33 | C27 | C29 | C34 | 2.1° | 0.3° |
| C33 | C27 | C29 | H45 | 177.9° | 179.7° |
| C29 | C27 | C33 | C28 | 2.1° | 0.0° |
| C27 | C29 | C34 | H45 | 180.0° | 180.0° |
| C27 | C29 | C34 | C30 | 1.0° | 0.0° |
| C27 | C29 | C34 | C31 | 179.7° | 179.4° |
| H44 | C27 | C33 | C28 | 177.9° | 179.8° |
| H44 | C27 | C29 | C34 | 177.9° | 179.9° |
| H44 | C27 | C29 | H45 | 2.1° | 0.0° |
| CL2 | C28 | C30 | C33 | 179.9° | 179.1° |
| CL2 | C28 | C30 | C34 | 179.9° | 180.0° |
| CL2 | C28 | C30 | H46 | 0.1° | 0.9° |
| C28 | C30 | C34 | C29 | 0.0° | 0.6° |
| C28 | C30 | C34 | H46 | 180.0° | 179.1° |
| C28 | C30 | C34 | C31 | 178.7° | 180.0° |
| C33 | C28 | C30 | C34 | 0.0° | 0.9° |
| C33 | C28 | C30 | H46 | 180.0° | 180.0° |
| C29 | C34 | C30 | C31 | 178.8° | 179.4° |
| C29 | C34 | C30 | H46 | 180.0° | 179.7° |
| C29 | C34 | C31 | C35 | 83.9° | 89.4° |
| C29 | C34 | C31 | H47 | 35.4° | 30.6° |
| C29 | C34 | C31 | H48 | 156.8° | 150.5° |
| H45 | C29 | C34 | C30 | 179.0° | 180.0° |
| H45 | C29 | C34 | C31 | 0.3° | 0.6° |
| C30 | C34 | C31 | C35 | 94.8° | 90.0° |
| C30 | C34 | C31 | H47 | 145.9° | 150.0° |
| C30 | C34 | C31 | H48 | 24.5° | 30.0° |
| H46 | C30 | C34 | C31 | 1.2° | 0.8° |
| C34 | C31 | C35 | H47 | 119.3° | 120.0° |
| C34 | C31 | C35 | H48 | 119.3° | 120.0° |
| C34 | C31 | H47 | H48 | 122.1° | 120.0° |
| C34 | C31 | C35 | C32 | 179.7° | 175.0° |
| C34 | C31 | C35 | H49 | 65.3° | 54.9° |
| C35 | C31 | H47 | H48 | 122.1° | 120.0° |
| C31 | C35 | C32 | H49 | 114.3° | 120.0° |
| C31 | C35 | C32 | O10 | 130.1° | 60.0° |
| C31 | C35 | N6 | C22 | 124.9° | 155.0° |
| H47 | C31 | C35 | C32 | 60.4° | 55.0° |
| H47 | C31 | C35 | H49 | 53.9° | 65.1° |
| H48 | C31 | C35 | C32 | 61.0° | 65.0° |
| H48 | C31 | C35 | H49 | 175.4° | 175.0° |
| C35 | C32 | O10 | H50 | 177.5° | 180.0° |
| C32 | C35 | N6 | C22 | 99.9° | 85.0° |
| H49 | C35 | C32 | O10 | 15.8° | 60.0° |
| H49 | C35 | N6 | C22 | 9.4° | 35.0° |
