PRD_002479
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C8 | sing | 1.40Å | 1.31Å | |
| F3 | C8 | sing | 1.40Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C4 | sing | 1.51Å | 1.49Å | |
| C8 | F2 | sing | 1.40Å | 1.30Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.51Å | |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | O2 | doub | 1.21Å | 1.25Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.22Å | |
| C13 | N2 | sing | 1.37Å | 1.34Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | C14 | sing | 1.48Å | 1.48Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.50Å | 1.58Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.29Å | |
| C16 | O5 | sing | 1.43Å | 1.44Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å | |
| N4 | C17 | sing | 1.47Å | 1.38Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.63Å | |
| C17 | C20 | sing | 1.49Å | 1.49Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.57Å | |
| C18 | O6 | sing | 1.43Å | 1.47Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| O6 | P1 | sing | 1.61Å | 1.65Å | |
| P1 | O7 | doub | 1.48Å | 1.57Å | |
| P1 | O8 | sing | 1.61Å | 1.53Å | |
| P1 | O9 | sing | 1.61Å | 1.46Å | |
| O8 | H23 | sing | 0.97Å | 0.95Å | |
| O9 | H24 | sing | 0.97Å | 0.95Å | |
| C20 | O10 | doub | 1.21Å | 1.20Å | |
| C22 | N5 | sing | 1.47Å | 1.45Å | |
| C22 | C25 | sing | 1.54Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| O12 | C25 | sing | 1.43Å | 1.40Å | |
| O12 | C26 | sing | 1.43Å | 1.42Å | |
| N5 | C24 | sing | 1.48Å | 1.45Å | |
| C25 | C21 | sing | 1.54Å | 1.56Å | |
| C24 | C21 | sing | 1.54Å | 1.55Å | |
| C24 | C23 | sing | 1.51Å | 1.48Å | |
| O11 | C23 | doub | 1.21Å | 1.18Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| N6 | C28 | sing | 1.46Å | 1.49Å | |
| N6 | H35 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | C33 | sing | 1.51Å | 1.55Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.56Å | |
| C30 | C32 | sing | 1.53Å | 1.55Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | O13 | doub | 1.21Å | 1.19Å | |
| C33 | O14 | sing | 1.34Å | 1.35Å | |
| O14 | C34 | sing | 1.45Å | 1.43Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| C34 | H47 | sing | 1.09Å | 1.10Å | |
| C34 | H48 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N2 | C27 | sing | 1.48Å | 1.50Å | |
| C10 | N3 | sing | 1.37Å | 1.36Å | |
| C15 | N4 | sing | 1.36Å | 1.40Å | |
| C20 | N5 | sing | 1.34Å | 1.33Å | |
| C23 | N6 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C8 | F3 | 112.8° | 109.4° |
| F1 | C8 | C4 | 111.8° | 109.5° |
| F1 | C8 | F2 | 104.0° | 109.5° |
| F3 | C8 | C4 | 109.9° | 109.5° |
| F3 | C8 | F2 | 105.5° | 109.4° |
| C6 | C5 | C4 | 122.5° | 120.3° |
| C5 | C6 | C7 | 119.0° | 120.2° |
| C6 | C5 | H2 | 118.7° | 119.8° |
| C5 | C6 | H3 | 120.5° | 120.0° |
| C5 | C4 | C8 | 121.5° | 119.9° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C4 | C5 | H2 | 118.7° | 119.9° |
| C4 | C8 | F2 | 112.6° | 109.5° |
| C8 | C4 | C3 | 118.5° | 119.9° |
| C6 | C7 | C2 | 119.0° | 119.8° |
| C7 | C6 | H3 | 120.5° | 119.9° |
| C6 | C7 | H4 | 120.5° | 120.1° |
| C4 | C3 | C2 | 118.1° | 119.9° |
| C4 | C3 | H1 | 121.0° | 120.1° |
| C7 | C2 | C3 | 121.5° | 119.7° |
| C7 | C2 | C1 | 116.5° | 120.1° |
| C2 | C7 | H4 | 120.5° | 120.0° |
| C3 | C2 | C1 | 122.0° | 120.2° |
| C2 | C3 | H1 | 121.0° | 120.1° |
| C2 | C1 | O1 | 121.6° | 120.0° |
| C2 | C1 | N1 | 115.9° | 120.0° |
| O1 | C1 | N1 | 121.6° | 120.0° |
| C9 | N1 | H5 | 118.6° | 119.9° |
| N1 | C9 | C10 | 106.9° | 109.5° |
| N1 | C9 | C11 | 115.7° | 109.5° |
| N1 | C9 | H6 | 106.8° | 109.5° |
| C9 | N1 | C1 | 122.8° | 120.0° |
| H5 | N1 | C1 | 118.6° | 120.0° |
| C10 | C9 | C11 | 114.2° | 109.3° |
| C10 | C9 | H6 | 106.4° | 109.5° |
| C9 | C10 | O2 | 121.8° | 120.5° |
| C9 | C10 | N3 | 114.7° | 119.0° |
| C11 | C9 | H6 | 106.3° | 109.6° |
| C9 | C11 | C12 | 109.8° | 109.3° |
| C9 | C11 | H7 | 109.4° | 109.5° |
| C9 | C11 | H8 | 109.4° | 109.5° |
| O2 | C10 | N3 | 123.5° | 120.5° |
| C12 | C11 | H7 | 109.4° | 109.5° |
| C12 | C11 | H8 | 109.4° | 109.5° |
| C11 | C12 | C13 | 108.4° | 109.5° |
| C11 | C12 | H9 | 109.7° | 109.4° |
| C11 | C12 | H10 | 109.7° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| C13 | C12 | H9 | 109.8° | 109.4° |
| C13 | C12 | H10 | 109.7° | 109.5° |
| C12 | C13 | O3 | 121.7° | 120.7° |
| C12 | C13 | N2 | 115.7° | 118.6° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| O3 | C13 | N2 | 122.6° | 120.7° |
| C13 | N2 | H11 | 119.1° | 122.6° |
| C13 | N2 | C27 | 121.9° | 114.8° |
| H11 | N2 | C27 | 119.0° | 122.6° |
| C14 | N3 | H12 | 120.5° | 122.6° |
| N3 | C14 | C15 | 111.4° | 108.9° |
| N3 | C14 | C16 | 109.1° | 109.6° |
| N3 | C14 | H13 | 109.2° | 109.5° |
| C14 | N3 | C10 | 119.0° | 114.7° |
| H12 | N3 | C10 | 120.5° | 122.7° |
| C15 | C14 | C16 | 110.6° | 109.6° |
| C15 | C14 | H13 | 107.8° | 109.6° |
| C14 | C15 | O4 | 117.1° | 120.3° |
| C14 | C15 | N4 | 117.4° | 119.5° |
| C16 | C14 | H13 | 108.6° | 109.7° |
| C14 | C16 | O5 | 110.2° | 109.5° |
| C14 | C16 | H14 | 109.3° | 109.5° |
| C14 | C16 | H15 | 109.3° | 109.4° |
| O4 | C15 | N4 | 125.5° | 120.2° |
| O5 | C16 | H14 | 109.3° | 109.5° |
| O5 | C16 | H15 | 109.3° | 109.5° |
| C16 | O5 | H16 | 109.5° | 114.0° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| C17 | N4 | H17 | 129.3° | 122.3° |
| N4 | C17 | C18 | 88.0° | 109.2° |
| N4 | C17 | C20 | 129.7° | 111.1° |
| N4 | C17 | H18 | 111.9° | 109.1° |
| C17 | N4 | C15 | 101.4° | 115.4° |
| H17 | N4 | C15 | 129.3° | 122.3° |
| C18 | C17 | C20 | 103.4° | 109.2° |
| C18 | C17 | H18 | 108.5° | 109.1° |
| C17 | C18 | C19 | 122.6° | 109.4° |
| C17 | C18 | O6 | 116.1° | 109.5° |
| C17 | C18 | H19 | 104.1° | 109.5° |
| C20 | C17 | H18 | 110.3° | 109.1° |
| C17 | C20 | O10 | 116.5° | 118.0° |
| C17 | C20 | N5 | 117.2° | 124.1° |
| C19 | C18 | O6 | 102.3° | 109.5° |
| C19 | C18 | H19 | 104.6° | 109.4° |
| C18 | C19 | H20 | 109.5° | 109.4° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.4° | 109.5° |
| O6 | C18 | H19 | 105.6° | 109.5° |
| C18 | O6 | P1 | 123.3° | 123.0° |
| H20 | C19 | H21 | 109.4° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| O6 | P1 | O7 | 99.7° | 109.5° |
| O6 | P1 | O8 | 104.5° | 109.5° |
| O6 | P1 | O9 | 109.7° | 109.4° |
| O7 | P1 | O8 | 113.3° | 109.5° |
| O7 | P1 | O9 | 113.7° | 109.4° |
| O8 | P1 | O9 | 114.4° | 109.5° |
| P1 | O8 | H23 | 109.5° | 114.0° |
| P1 | O9 | H24 | 109.5° | 114.0° |
| O10 | C20 | N5 | 126.3° | 117.9° |
| N5 | C22 | C25 | 101.0° | 107.8° |
| C22 | N5 | C24 | 114.7° | 108.2° |
| N5 | C22 | H27 | 111.6° | 109.8° |
| N5 | C22 | H28 | 111.5° | 109.8° |
| C22 | N5 | C20 | 123.8° | 127.4° |
| C22 | C25 | O12 | 110.4° | 110.7° |
| C22 | C25 | C21 | 99.8° | 105.6° |
| C25 | C22 | H27 | 111.5° | 109.9° |
| C25 | C22 | H28 | 111.5° | 109.8° |
| C22 | C25 | H30 | 111.8° | 110.3° |
| C27 | C26 | O12 | 107.3° | 109.1° |
| C27 | C26 | H31 | 110.0° | 109.5° |
| C27 | C26 | H32 | 110.0° | 109.5° |
| C26 | C27 | H33 | 110.5° | 109.6° |
| C26 | C27 | H34 | 110.6° | 109.7° |
| C26 | C27 | N2 | 105.1° | 108.5° |
| C25 | O12 | C26 | 116.5° | 114.3° |
| O12 | C25 | C21 | 108.6° | 109.5° |
| O12 | C25 | H30 | 114.0° | 110.5° |
| O12 | C26 | H31 | 110.0° | 109.6° |
| O12 | C26 | H32 | 110.0° | 109.5° |
| N5 | C24 | C21 | 101.1° | 105.5° |
| N5 | C24 | C23 | 118.1° | 110.2° |
| N5 | C24 | H29 | 107.7° | 110.3° |
| C24 | N5 | C20 | 121.3° | 124.3° |
| C25 | C21 | C24 | 104.8° | 104.3° |
| C25 | C21 | H25 | 110.6° | 110.5° |
| C25 | C21 | H26 | 110.6° | 110.5° |
| C21 | C25 | H30 | 111.3° | 110.1° |
| C21 | C24 | C23 | 115.3° | 110.2° |
| C24 | C21 | H25 | 110.6° | 110.4° |
| C24 | C21 | H26 | 110.6° | 110.5° |
| C21 | C24 | H29 | 106.5° | 110.2° |
| C24 | C23 | O11 | 119.5° | 120.0° |
| C23 | C24 | H29 | 107.3° | 110.2° |
| C24 | C23 | N6 | 111.5° | 120.0° |
| O11 | C23 | N6 | 129.0° | 120.0° |
| H25 | C21 | H26 | 109.5° | 110.5° |
| H27 | C22 | H28 | 109.4° | 109.8° |
| H31 | C26 | H32 | 109.5° | 109.6° |
| H33 | C27 | H34 | 109.5° | 109.8° |
| H33 | C27 | N2 | 110.5° | 109.6° |
| H34 | C27 | N2 | 110.5° | 109.6° |
| C28 | N6 | H35 | 120.8° | 120.0° |
| N6 | C28 | C29 | 107.0° | 109.4° |
| N6 | C28 | C33 | 106.2° | 109.5° |
| N6 | C28 | H36 | 114.1° | 109.5° |
| C28 | N6 | C23 | 118.3° | 120.0° |
| H35 | N6 | C23 | 120.8° | 120.0° |
| C29 | C28 | C33 | 101.9° | 109.4° |
| C29 | C28 | H36 | 113.4° | 109.5° |
| C28 | C29 | C30 | 108.3° | 109.4° |
| C28 | C29 | H37 | 109.8° | 109.5° |
| C28 | C29 | H38 | 109.8° | 109.5° |
| C33 | C28 | H36 | 113.3° | 109.5° |
| C28 | C33 | O13 | 124.4° | 120.0° |
| C28 | C33 | O14 | 110.6° | 120.0° |
| C30 | C29 | H37 | 109.8° | 109.5° |
| C30 | C29 | H38 | 109.8° | 109.4° |
| C29 | C30 | C31 | 110.2° | 109.5° |
| C29 | C30 | C32 | 114.4° | 109.4° |
| C29 | C30 | H39 | 107.1° | 109.5° |
| H37 | C29 | H38 | 109.5° | 109.5° |
| C31 | C30 | C32 | 110.7° | 109.5° |
| C31 | C30 | H39 | 106.9° | 109.5° |
| C30 | C31 | H40 | 109.5° | 109.5° |
| C30 | C31 | H41 | 109.5° | 109.4° |
| C30 | C31 | H42 | 109.5° | 109.4° |
| C32 | C30 | H39 | 107.1° | 109.5° |
| C30 | C32 | H43 | 109.5° | 109.5° |
| C30 | C32 | H44 | 109.5° | 109.5° |
| C30 | C32 | H45 | 109.5° | 109.5° |
| H40 | C31 | H41 | 109.4° | 109.5° |
| H40 | C31 | H42 | 109.5° | 109.5° |
| H41 | C31 | H42 | 109.5° | 109.5° |
| H43 | C32 | H44 | 109.5° | 109.5° |
| H43 | C32 | H45 | 109.5° | 109.5° |
| H44 | C32 | H45 | 109.4° | 109.4° |
| O13 | C33 | O14 | 125.0° | 120.0° |
| C33 | O14 | C34 | 114.3° | 117.0° |
| O14 | C34 | H46 | 109.5° | 109.4° |
| O14 | C34 | H47 | 109.5° | 109.5° |
| O14 | C34 | H48 | 109.5° | 109.4° |
| H46 | C34 | H47 | 109.5° | 109.5° |
| H46 | C34 | H48 | 109.5° | 109.5° |
| H47 | C34 | H48 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C8 | F3 | C4 | 125.5° | 120.1° |
| F1 | C8 | F3 | F2 | 112.9° | 119.9° |
| F1 | C8 | C4 | C5 | 12.7° | 150.0° |
| F1 | C8 | C4 | F2 | 116.7° | 120.0° |
| F1 | C8 | C4 | C3 | 169.7° | 30.0° |
| F3 | C8 | C4 | C5 | 113.4° | 29.9° |
| F3 | C8 | C4 | F2 | 117.3° | 120.0° |
| F3 | C8 | C4 | C3 | 64.3° | 150.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C6 | C5 | C4 | C8 | 178.4° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.8° | 0.1° |
| C5 | C6 | C7 | C2 | 0.4° | 0.5° |
| C5 | C6 | C7 | H4 | 179.6° | 180.0° |
| C5 | C4 | C8 | C3 | 177.7° | 179.9° |
| C5 | C4 | C8 | F2 | 129.3° | 90.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.2° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C5 | C4 | C3 | H1 | 178.8° | 180.0° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C8 | C4 | C3 | C2 | 178.9° | 180.0° |
| C8 | C4 | C3 | H1 | 1.1° | 0.1° |
| C8 | C4 | C5 | H2 | 1.6° | 0.3° |
| F2 | C8 | C4 | C3 | 53.0° | 90.0° |
| C6 | C7 | C2 | H4 | 180.0° | 179.5° |
| C6 | C7 | C2 | C3 | 1.0° | 0.5° |
| C6 | C7 | C2 | C1 | 178.9° | 179.8° |
| C7 | C6 | C5 | H2 | 179.6° | 180.0° |
| C4 | C3 | C2 | C7 | 1.3° | 0.2° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H2 | 179.2° | 179.7° |
| C7 | C2 | C3 | C1 | 177.9° | 179.7° |
| C7 | C2 | C1 | O1 | 13.4° | 179.7° |
| C7 | C2 | C3 | H1 | 178.7° | 179.7° |
| C2 | C7 | C6 | H3 | 179.6° | 179.7° |
| C7 | C2 | C1 | N1 | 177.5° | 0.5° |
| C3 | C2 | C1 | O1 | 164.6° | 0.1° |
| C3 | C2 | C7 | H4 | 179.0° | 180.0° |
| C3 | C2 | C1 | N1 | 4.6° | 179.8° |
| C2 | C1 | O1 | N1 | 168.5° | 179.8° |
| C1 | C2 | C3 | H1 | 0.8° | 0.0° |
| C1 | C2 | C7 | H4 | 1.1° | 0.3° |
| C2 | C1 | N1 | C9 | 175.7° | 179.7° |
| C2 | C1 | N1 | H5 | 4.3° | 0.2° |
| O1 | C1 | N1 | C9 | 6.6° | 0.1° |
| O1 | C1 | N1 | H5 | 173.4° | 180.0° |
| H2 | C5 | C6 | H3 | 0.4° | 0.3° |
| H3 | C6 | C7 | H4 | 0.4° | 0.2° |
| C9 | N1 | H5 | C1 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 129.2° | 119.9° |
| N1 | C9 | C10 | H6 | 113.9° | 120.1° |
| N1 | C9 | C11 | H6 | 118.4° | 120.1° |
| N1 | C9 | C10 | O2 | 24.2° | 105.6° |
| N1 | C9 | C11 | C12 | 59.1° | 8.9° |
| N1 | C9 | C11 | H7 | 179.1° | 128.8° |
| N1 | C9 | C11 | H8 | 61.0° | 111.0° |
| N1 | C9 | C10 | N3 | 158.2° | 74.5° |
| H5 | N1 | C9 | C10 | 20.3° | 36.5° |
| H5 | N1 | C9 | C11 | 108.1° | 83.3° |
| H5 | N1 | C9 | H6 | 133.8° | 156.6° |
| C10 | C9 | C11 | H6 | 117.0° | 120.0° |
| C9 | C10 | O2 | N3 | 177.3° | 179.9° |
| C10 | C9 | C11 | C12 | 65.6° | 111.1° |
| C10 | C9 | C11 | H7 | 54.5° | 8.9° |
| C10 | C9 | C11 | H8 | 174.4° | 129.0° |
| C9 | C10 | N3 | C14 | 178.1° | 179.7° |
| C9 | C10 | N3 | H12 | 1.9° | 0.4° |
| C10 | C9 | N1 | C1 | 159.7° | 143.5° |
| C11 | C9 | C10 | O2 | 105.0° | 14.3° |
| C9 | C11 | C12 | H7 | 120.1° | 120.0° |
| C9 | C11 | C12 | H8 | 120.1° | 119.9° |
| C9 | C11 | H7 | H8 | 119.9° | 120.1° |
| C9 | C11 | C12 | C13 | 165.4° | 93.8° |
| C9 | C11 | C12 | H9 | 74.7° | 146.2° |
| C9 | C11 | C12 | H10 | 45.6° | 26.2° |
| C11 | C9 | N1 | C1 | 71.9° | 96.7° |
| C11 | C9 | C10 | N3 | 72.5° | 165.6° |
| H6 | C9 | C10 | O2 | 138.1° | 134.3° |
| H6 | C9 | C11 | C12 | 177.5° | 129.0° |
| H6 | C9 | C11 | H7 | 62.5° | 111.0° |
| H6 | C9 | C11 | H8 | 57.4° | 9.1° |
| H6 | C9 | N1 | C1 | 46.2° | 23.5° |
| H6 | C9 | C10 | N3 | 44.4° | 45.6° |
| O2 | C10 | N3 | C14 | 0.6° | 0.2° |
| O2 | C10 | N3 | H12 | 179.4° | 179.7° |
| C12 | C11 | H7 | H8 | 119.8° | 120.1° |
| C11 | C12 | C13 | H9 | 119.8° | 120.0° |
| C11 | C12 | C13 | H10 | 119.8° | 120.0° |
| C11 | C12 | H9 | H10 | 120.5° | 120.0° |
| C11 | C12 | C13 | O3 | 44.5° | 37.9° |
| C11 | C12 | C13 | N2 | 135.0° | 142.1° |
| H7 | C11 | C12 | C13 | 45.4° | 26.1° |
| H7 | C11 | C12 | H9 | 165.2° | 93.8° |
| H7 | C11 | C12 | H10 | 74.5° | 146.2° |
| H8 | C11 | C12 | C13 | 74.5° | 146.2° |
| H8 | C11 | C12 | H9 | 45.4° | 26.3° |
| H8 | C11 | C12 | H10 | 165.7° | 93.7° |
| C13 | C12 | H9 | H10 | 120.5° | 120.0° |
| C12 | C13 | O3 | N2 | 179.5° | 180.0° |
| C12 | C13 | N2 | H11 | 2.1° | 3.6° |
| C12 | C13 | N2 | C27 | 177.9° | 176.4° |
| H9 | C12 | C13 | O3 | 75.3° | 82.0° |
| H9 | C12 | C13 | N2 | 105.2° | 97.9° |
| H10 | C12 | C13 | O3 | 164.3° | 158.0° |
| H10 | C12 | C13 | N2 | 15.2° | 22.1° |
| O3 | C13 | N2 | H11 | 178.4° | 176.4° |
| O3 | C13 | N2 | C27 | 1.7° | 3.6° |
| C13 | N2 | H11 | C27 | 180.0° | 180.0° |
| C13 | N2 | C27 | C26 | 177.5° | 160.9° |
| C13 | N2 | C27 | H33 | 58.2° | 41.2° |
| C13 | N2 | C27 | H34 | 63.1° | 79.4° |
| H11 | N2 | C27 | C26 | 2.5° | 19.1° |
| H11 | N2 | C27 | H33 | 121.8° | 138.8° |
| H11 | N2 | C27 | H34 | 116.9° | 100.6° |
| C14 | N3 | H12 | C10 | 180.0° | 179.8° |
| N3 | C14 | C15 | C16 | 121.6° | 119.8° |
| N3 | C14 | C15 | H13 | 119.8° | 119.7° |
| N3 | C14 | C16 | H13 | 118.9° | 120.2° |
| N3 | C14 | C15 | O4 | 8.8° | 72.4° |
| N3 | C14 | C16 | O5 | 55.5° | 177.7° |
| N3 | C14 | C16 | H14 | 175.6° | 57.6° |
| N3 | C14 | C16 | H15 | 64.6° | 62.3° |
| N3 | C14 | C15 | N4 | 173.2° | 107.7° |
| H12 | N3 | C14 | C15 | 101.3° | 65.1° |
| H12 | N3 | C14 | C16 | 21.0° | 175.0° |
| H12 | N3 | C14 | H13 | 139.7° | 54.7° |
| C15 | C14 | C16 | H13 | 118.1° | 120.4° |
| C14 | C15 | O4 | N4 | 177.7° | 179.9° |
| C15 | C14 | C16 | O5 | 67.4° | 62.9° |
| C15 | C14 | C16 | H14 | 52.7° | 177.0° |
| C15 | C14 | C16 | H15 | 172.5° | 57.1° |
| C14 | C15 | N4 | C17 | 179.7° | 177.3° |
| C14 | C15 | N4 | H17 | 0.3° | 2.6° |
| C15 | C14 | N3 | C10 | 78.7° | 114.8° |
| C16 | C14 | C15 | O4 | 130.4° | 167.7° |
| C14 | C16 | O5 | H14 | 120.1° | 120.1° |
| C14 | C16 | O5 | H15 | 120.1° | 120.0° |
| C14 | C16 | H14 | H15 | 119.6° | 120.0° |
| C14 | C16 | O5 | H16 | 180.0° | 180.0° |
| C16 | C14 | N3 | C10 | 158.9° | 5.1° |
| C16 | C14 | C15 | N4 | 51.7° | 12.2° |
| H13 | C14 | C15 | O4 | 111.0° | 47.3° |
| H13 | C14 | C16 | O5 | 174.5° | 57.4° |
| H13 | C14 | C16 | H14 | 65.4° | 62.6° |
| H13 | C14 | C16 | H15 | 54.4° | 177.4° |
| H13 | C14 | N3 | C10 | 40.3° | 125.5° |
| H13 | C14 | C15 | N4 | 67.0° | 132.6° |
| O4 | C15 | N4 | C17 | 2.0° | 2.6° |
| O4 | C15 | N4 | H17 | 178.0° | 177.4° |
| O5 | C16 | H14 | H15 | 119.7° | 120.0° |
| H14 | C16 | O5 | H16 | 59.9° | 60.0° |
| H15 | C16 | O5 | H16 | 59.9° | 60.0° |
| C17 | N4 | H17 | C15 | 180.0° | 180.0° |
| N4 | C17 | C18 | C20 | 130.5° | 121.6° |
| N4 | C17 | C18 | H18 | 112.5° | 119.2° |
| N4 | C17 | C20 | H18 | 145.5° | 120.4° |
| N4 | C17 | C18 | C19 | 179.7° | 56.7° |
| N4 | C17 | C18 | O6 | 53.8° | 176.7° |
| N4 | C17 | C18 | H19 | 61.8° | 63.3° |
| N4 | C17 | C20 | O10 | 25.2° | 123.7° |
| N4 | C17 | C20 | N5 | 156.1° | 56.3° |
| H17 | N4 | C17 | C18 | 6.6° | 110.8° |
| H17 | N4 | C17 | C20 | 99.2° | 9.7° |
| H17 | N4 | C17 | H18 | 115.7° | 130.0° |
| C18 | C17 | C20 | H18 | 115.8° | 119.2° |
| C17 | C18 | C19 | O6 | 132.4° | 120.0° |
| C17 | C18 | C19 | H19 | 117.7° | 120.0° |
| C17 | C18 | O6 | H19 | 114.7° | 120.0° |
| C17 | C18 | C19 | H20 | 180.0° | 55.0° |
| C17 | C18 | C19 | H21 | 60.0° | 175.0° |
| C17 | C18 | C19 | H22 | 60.0° | 65.0° |
| C17 | C18 | O6 | P1 | 105.6° | 124.9° |
| C18 | C17 | C20 | O10 | 73.4° | 3.3° |
| C18 | C17 | N4 | C15 | 173.4° | 69.2° |
| C18 | C17 | C20 | N5 | 105.2° | 176.7° |
| C20 | C17 | C18 | C19 | 49.3° | 64.9° |
| C20 | C17 | C18 | O6 | 175.8° | 55.1° |
| C20 | C17 | C18 | H19 | 68.6° | 175.2° |
| C17 | C20 | O10 | N5 | 178.5° | 180.0° |
| C17 | C20 | N5 | C22 | 5.9° | 28.7° |
| C17 | C20 | N5 | C24 | 179.4° | 149.1° |
| C20 | C17 | N4 | C15 | 80.8° | 170.4° |
| H18 | C17 | C18 | C19 | 67.8° | 175.9° |
| H18 | C17 | C18 | O6 | 58.7° | 64.1° |
| H18 | C17 | C18 | H19 | 174.3° | 56.0° |
| H18 | C17 | C20 | O10 | 170.7° | 115.9° |
| H18 | C17 | N4 | C15 | 64.3° | 50.0° |
| H18 | C17 | C20 | N5 | 10.6° | 64.1° |
| C19 | C18 | O6 | H19 | 109.2° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 120.1° |
| C19 | C18 | O6 | P1 | 118.3° | 115.1° |
| O6 | C18 | C19 | H20 | 47.6° | 65.0° |
| O6 | C18 | C19 | H21 | 167.6° | 55.0° |
| O6 | C18 | C19 | H22 | 72.4° | 175.1° |
| C18 | O6 | P1 | O7 | 174.6° | 54.6° |
| C18 | O6 | P1 | O8 | 57.3° | 65.5° |
| C18 | O6 | P1 | O9 | 65.8° | 174.5° |
| H19 | C18 | C19 | H20 | 62.3° | 175.0° |
| H19 | C18 | C19 | H21 | 57.7° | 65.1° |
| H19 | C18 | C19 | H22 | 177.7° | 55.0° |
| H19 | C18 | O6 | P1 | 9.2° | 4.9° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
| O6 | P1 | O7 | O8 | 110.5° | 120.1° |
| O6 | P1 | O7 | O9 | 116.6° | 119.9° |
| O6 | P1 | O8 | O9 | 120.0° | 120.0° |
| O6 | P1 | O8 | H23 | 107.6° | 60.0° |
| O6 | P1 | O9 | H24 | 110.7° | 180.0° |
| O7 | P1 | O8 | O9 | 132.5° | 120.0° |
| O7 | P1 | O8 | H23 | 0.0° | 180.0° |
| O7 | P1 | O9 | H24 | 0.0° | 60.1° |
| O8 | P1 | O9 | H24 | 132.3° | 60.0° |
| O9 | P1 | O8 | H23 | 132.5° | 60.0° |
| O10 | C20 | N5 | C22 | 175.7° | 151.4° |
| O10 | C20 | N5 | C24 | 1.0° | 30.9° |
| N5 | C22 | C25 | H27 | 118.7° | 119.7° |
| N5 | C22 | C25 | H28 | 118.6° | 119.5° |
| N5 | C22 | C25 | O12 | 73.6° | 116.7° |
| C22 | N5 | C24 | C20 | 175.2° | 178.1° |
| N5 | C22 | C25 | C21 | 40.6° | 1.7° |
| C22 | N5 | C24 | C21 | 4.7° | 28.3° |
| C22 | N5 | C24 | C23 | 122.2° | 147.2° |
| N5 | C22 | H27 | H28 | 123.9° | 120.8° |
| C22 | N5 | C24 | H29 | 116.2° | 90.8° |
| N5 | C22 | C25 | H30 | 158.4° | 120.7° |
| C22 | C25 | O12 | C21 | 108.4° | 116.1° |
| C22 | C25 | O12 | H30 | 126.8° | 122.5° |
| C22 | C25 | O12 | C26 | 174.9° | 122.0° |
| C25 | C22 | N5 | C24 | 30.0° | 16.6° |
| C22 | C25 | C21 | H30 | 118.2° | 119.1° |
| C22 | C25 | C21 | C24 | 39.7° | 18.3° |
| C22 | C25 | C21 | H25 | 158.9° | 100.4° |
| C22 | C25 | C21 | H26 | 79.6° | 137.0° |
| C25 | C22 | H27 | H28 | 123.9° | 120.8° |
| C25 | C22 | N5 | C20 | 145.0° | 161.5° |
| C27 | C26 | O12 | C25 | 176.9° | 107.0° |
| C27 | C26 | O12 | H31 | 119.6° | 119.9° |
| C27 | C26 | O12 | H32 | 119.6° | 119.9° |
| C27 | C26 | H31 | H32 | 121.0° | 120.1° |
| C26 | C27 | H33 | H34 | 122.0° | 120.6° |
| C26 | C27 | H33 | N2 | 116.0° | 119.0° |
| C26 | C27 | H34 | N2 | 116.0° | 119.0° |
| O12 | C25 | C21 | H30 | 126.3° | 121.7° |
| O12 | C25 | C21 | C24 | 75.9° | 100.9° |
| O12 | C25 | C21 | H25 | 43.4° | 140.4° |
| O12 | C25 | C21 | H26 | 164.9° | 17.8° |
| O12 | C25 | C22 | H27 | 45.1° | 123.7° |
| O12 | C25 | C22 | H28 | 167.8° | 2.8° |
| C25 | O12 | C26 | H31 | 57.3° | 13.0° |
| C25 | O12 | C26 | H32 | 63.4° | 133.2° |
| C26 | O12 | C25 | C21 | 76.6° | 122.0° |
| C26 | O12 | C25 | H30 | 48.1° | 0.5° |
| O12 | C26 | H31 | H32 | 121.0° | 120.2° |
| O12 | C26 | C27 | H33 | 164.1° | 3.3° |
| O12 | C26 | C27 | H34 | 74.5° | 124.0° |
| O12 | C26 | C27 | N2 | 44.8° | 116.3° |
| N5 | C24 | C21 | C25 | 22.3° | 28.4° |
| N5 | C24 | C21 | C23 | 128.7° | 119.0° |
| N5 | C24 | C21 | H29 | 112.4° | 119.1° |
| N5 | C24 | C23 | H29 | 121.8° | 122.0° |
| N5 | C24 | C23 | O11 | 30.1° | 25.5° |
| N5 | C24 | C21 | H25 | 141.6° | 90.3° |
| N5 | C24 | C21 | H26 | 96.9° | 147.2° |
| C24 | N5 | C22 | H27 | 148.6° | 136.3° |
| C24 | N5 | C22 | H28 | 88.6° | 103.0° |
| N5 | C24 | C23 | N6 | 150.9° | 154.4° |
| C25 | C21 | C24 | H25 | 119.2° | 118.7° |
| C25 | C21 | C24 | H26 | 119.3° | 118.7° |
| C25 | C21 | C24 | C23 | 151.0° | 147.4° |
| C25 | C21 | H25 | H26 | 122.1° | 122.6° |
| C21 | C25 | C22 | H27 | 159.3° | 117.9° |
| C21 | C25 | C22 | H28 | 78.0° | 121.3° |
| C25 | C21 | C24 | H29 | 90.1° | 90.7° |
| C21 | C24 | C23 | H29 | 118.5° | 121.9° |
| C21 | C24 | C23 | O11 | 89.6° | 90.6° |
| C24 | C21 | H25 | H26 | 122.2° | 122.5° |
| C24 | C21 | C25 | H30 | 157.9° | 137.4° |
| C21 | C24 | N5 | C20 | 170.5° | 149.9° |
| C21 | C24 | C23 | N6 | 89.4° | 89.5° |
| C24 | C23 | O11 | N6 | 178.8° | 179.9° |
| C23 | C24 | C21 | H25 | 89.8° | 28.7° |
| C23 | C24 | C21 | H26 | 31.7° | 93.8° |
| C24 | C23 | N6 | C28 | 177.1° | 175.1° |
| C24 | C23 | N6 | H35 | 2.9° | 4.9° |
| C23 | C24 | N5 | C20 | 62.7° | 30.9° |
| O11 | C23 | C24 | H29 | 151.9° | 147.5° |
| O11 | C23 | N6 | C28 | 1.7° | 4.8° |
| O11 | C23 | N6 | H35 | 178.3° | 175.1° |
| H25 | C21 | C24 | H29 | 29.2° | 150.6° |
| H25 | C21 | C25 | H30 | 82.9° | 18.7° |
| H26 | C21 | C24 | H29 | 150.6° | 28.0° |
| H26 | C21 | C25 | H30 | 38.6° | 103.9° |
| H27 | C22 | C25 | H30 | 82.9° | 1.0° |
| H27 | C22 | N5 | C20 | 26.4° | 41.8° |
| H28 | C22 | C25 | H30 | 39.8° | 119.8° |
| H28 | C22 | N5 | C20 | 96.4° | 79.0° |
| H29 | C24 | N5 | C20 | 58.9° | 91.0° |
| H29 | C24 | C23 | N6 | 29.1° | 32.4° |
| H31 | C26 | C27 | H33 | 76.2° | 123.3° |
| H31 | C26 | C27 | H34 | 45.2° | 116.1° |
| H31 | C26 | C27 | N2 | 164.5° | 3.6° |
| H32 | C26 | C27 | H33 | 44.5° | 116.6° |
| H32 | C26 | C27 | H34 | 165.9° | 4.1° |
| H32 | C26 | C27 | N2 | 74.8° | 123.8° |
| H33 | C27 | H34 | N2 | 122.0° | 120.5° |
| C28 | N6 | H35 | C23 | 180.0° | 180.0° |
| N6 | C28 | C29 | C33 | 111.2° | 120.0° |
| N6 | C28 | C29 | H36 | 126.7° | 120.0° |
| N6 | C28 | C33 | H36 | 126.0° | 120.0° |
| N6 | C28 | C29 | C30 | 82.6° | 173.1° |
| N6 | C28 | C29 | H37 | 37.2° | 53.1° |
| N6 | C28 | C29 | H38 | 157.6° | 66.9° |
| N6 | C28 | C33 | O13 | 29.2° | 0.0° |
| N6 | C28 | C33 | O14 | 150.0° | 180.0° |
| H35 | N6 | C28 | C29 | 13.0° | 93.2° |
| H35 | N6 | C28 | C33 | 121.3° | 26.7° |
| H35 | N6 | C28 | H36 | 113.3° | 146.7° |
| C29 | C28 | C33 | H36 | 122.2° | 120.0° |
| C28 | C29 | C30 | H37 | 119.8° | 120.0° |
| C28 | C29 | C30 | H38 | 119.8° | 120.0° |
| C28 | C29 | H37 | H38 | 120.5° | 120.1° |
| C28 | C29 | C30 | C31 | 164.3° | 65.2° |
| C28 | C29 | C30 | C32 | 70.2° | 174.8° |
| C28 | C29 | C30 | H39 | 48.3° | 54.8° |
| C29 | C28 | C33 | O13 | 82.6° | 120.0° |
| C29 | C28 | C33 | O14 | 98.2° | 60.0° |
| C29 | C28 | N6 | C23 | 167.0° | 86.8° |
| C33 | C28 | C29 | C30 | 166.2° | 66.9° |
| C33 | C28 | C29 | H37 | 74.0° | 173.1° |
| C33 | C28 | C29 | H38 | 46.3° | 53.0° |
| C28 | C33 | O13 | O14 | 179.1° | 180.0° |
| C28 | C33 | O14 | C34 | 178.5° | 180.0° |
| C33 | C28 | N6 | C23 | 58.7° | 153.2° |
| H36 | C28 | C29 | C30 | 44.1° | 53.0° |
| H36 | C28 | C29 | H37 | 163.9° | 66.9° |
| H36 | C28 | C29 | H38 | 75.7° | 173.0° |
| H36 | C28 | C33 | O13 | 155.2° | 120.0° |
| H36 | C28 | C33 | O14 | 24.0° | 60.0° |
| H36 | C28 | N6 | C23 | 66.7° | 33.2° |
| C30 | C29 | H37 | H38 | 120.5° | 120.0° |
| C29 | C30 | C31 | C32 | 127.6° | 120.0° |
| C29 | C30 | C31 | H39 | 116.1° | 120.0° |
| C29 | C30 | C32 | H39 | 118.5° | 120.0° |
| C29 | C30 | C31 | H40 | 180.0° | 53.9° |
| C29 | C30 | C31 | H41 | 60.0° | 173.9° |
| C29 | C30 | C31 | H42 | 60.0° | 66.2° |
| C29 | C30 | C32 | H43 | 180.0° | 60.0° |
| C29 | C30 | C32 | H44 | 60.0° | 180.0° |
| C29 | C30 | C32 | H45 | 60.0° | 60.0° |
| H37 | C29 | C30 | C31 | 44.4° | 54.7° |
| H37 | C29 | C30 | C32 | 169.9° | 65.2° |
| H37 | C29 | C30 | H39 | 71.5° | 174.8° |
| H38 | C29 | C30 | C31 | 75.9° | 174.8° |
| H38 | C29 | C30 | C32 | 49.6° | 54.8° |
| H38 | C29 | C30 | H39 | 168.1° | 65.2° |
| C31 | C30 | C32 | H39 | 116.2° | 120.0° |
| C30 | C31 | H40 | H41 | 120.0° | 120.0° |
| C30 | C31 | H40 | H42 | 120.0° | 120.0° |
| C30 | C31 | H41 | H42 | 120.0° | 119.9° |
| C31 | C30 | C32 | H43 | 54.8° | 180.0° |
| C31 | C30 | C32 | H44 | 65.2° | 60.0° |
| C31 | C30 | C32 | H45 | 174.8° | 60.0° |
| C32 | C30 | C31 | H40 | 52.4° | 66.1° |
| C32 | C30 | C31 | H41 | 172.4° | 53.9° |
| C32 | C30 | C31 | H42 | 67.6° | 173.9° |
| C30 | C32 | H43 | H44 | 120.0° | 120.0° |
| C30 | C32 | H43 | H45 | 120.0° | 120.0° |
| C30 | C32 | H44 | H45 | 120.0° | 120.0° |
| H39 | C30 | C31 | H40 | 63.9° | 173.9° |
| H39 | C30 | C31 | H41 | 56.1° | 66.1° |
| H39 | C30 | C31 | H42 | 176.1° | 53.9° |
| H39 | C30 | C32 | H43 | 61.4° | 60.0° |
| H39 | C30 | C32 | H44 | 178.5° | 60.0° |
| H39 | C30 | C32 | H45 | 58.6° | 180.0° |
| H40 | C31 | H41 | H42 | 120.0° | 120.0° |
| H43 | C32 | H44 | H45 | 120.0° | 120.0° |
| O13 | C33 | O14 | C34 | 2.3° | 0.0° |
| C33 | O14 | C34 | H46 | 180.0° | 60.0° |
| C33 | O14 | C34 | H47 | 60.0° | 60.0° |
| C33 | O14 | C34 | H48 | 60.0° | 180.0° |
| O14 | C34 | H46 | H47 | 120.0° | 120.0° |
| O14 | C34 | H46 | H48 | 120.0° | 120.0° |
| O14 | C34 | H47 | H48 | 120.0° | 120.0° |
| H46 | C34 | H47 | H48 | 120.0° | 120.0° |
