PRD_001181
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 | 1.53Å | |
| N1 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | N2 | sing | 1.46Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | C4 | sing | 1.48Å | 1.47Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.55Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | O3 | sing | 1.43Å | 1.39Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| N4 | C7 | sing | 1.48Å | 1.49Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | C11 | sing | 1.51Å | 1.54Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | O4 | doub | 1.21Å | 1.23Å | |
| N5 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | O5 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | O8 | sing | 1.43Å | 1.37Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | O7 | sing | 1.43Å | 1.38Å | |
| C16 | O6 | doub | 1.21Å | 1.24Å | |
| C16 | N6 | sing | 1.35Å | 1.43Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| O7 | H26 | sing | 0.97Å | 0.95Å | |
| O8 | H27 | sing | 0.97Å | 0.95Å | |
| N7 | C17 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C20 | sing | 1.51Å | 1.50Å | |
| C18 | O9 | sing | 1.43Å | 1.37Å | |
| C18 | C19 | sing | 1.53Å | 1.49Å | |
| C20 | O10 | doub | 1.21Å | 1.24Å | |
| N7 | H28 | sing | 0.97Å | 1.00Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| O9 | H31 | sing | 0.97Å | 0.95Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| O11 | C23 | doub | 1.21Å | 1.22Å | |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | N8 | sing | 1.48Å | 1.45Å | |
| C22 | O12 | sing | 1.43Å | 1.38Å | |
| N8 | H35 | sing | 0.97Å | 1.00Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| O12 | H39 | sing | 0.97Å | 0.95Å | |
| N9 | C24 | sing | 1.48Å | 1.46Å | |
| N9 | H40 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C26 | sing | 1.51Å | 1.50Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | O13 | doub | 1.21Å | 1.22Å | |
| O14 | C26 | sing | 1.34Å | 1.25Å | |
| O14 | H42 | sing | 0.97Å | 0.95Å | |
| O15 | C26 | doub | 1.21Å | 1.28Å | |
| C27 | O16 | doub | 1.22Å | 1.22Å | |
| C27 | C28 | sing | 1.47Å | 89.09Å | |
| C28 | C29 | sing | 1.51Å | 0.00Å | |
| C30 | C28 | doub | 1.33Å | 0.00Å | |
| C30 | C31 | sing | 1.51Å | 0.00Å | |
| C29 | H43 | sing | 1.09Å | 0.00Å | |
| C29 | H44 | sing | 1.09Å | 0.00Å | |
| C29 | H45 | sing | 1.09Å | 0.00Å | |
| C30 | H46 | sing | 1.08Å | 0.00Å | |
| C31 | H47 | sing | 1.09Å | 0.00Å | |
| C31 | H48 | sing | 1.09Å | 0.00Å | |
| C31 | H49 | sing | 1.09Å | 0.00Å | |
| C1 | N3 | sing | 1.36Å | 1.47Å | |
| N1 | C25 | sing | 1.38Å | 1.46Å | |
| C5 | N4 | sing | 1.37Å | 1.48Å | |
| C11 | N5 | sing | 1.36Å | 1.45Å | |
| C13 | N7 | sing | 1.37Å | 1.46Å | |
| C20 | N8 | sing | 1.36Å | 1.46Å | |
| C23 | N9 | sing | 1.36Å | 1.44Å | |
| N2 | C27 | sing | 1.35Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.7° | 120.4° |
| O1 | C1 | N3 | 119.6° | 120.4° |
| C1 | C2 | N1 | 113.0° | 108.6° |
| C1 | C2 | C3 | 111.2° | 109.6° |
| C1 | C2 | H2 | 106.5° | 109.6° |
| C2 | C1 | N3 | 121.7° | 119.1° |
| N1 | C2 | C3 | 112.4° | 109.6° |
| C2 | N1 | H1 | 119.4° | 122.4° |
| N1 | C2 | H2 | 107.0° | 109.6° |
| C2 | N1 | C25 | 121.2° | 114.9° |
| C2 | C3 | N2 | 109.5° | 109.5° |
| C3 | C2 | H2 | 106.3° | 109.8° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.4° | 109.5° |
| N2 | C3 | H3 | 109.4° | 109.5° |
| N2 | C3 | H4 | 109.5° | 109.5° |
| C3 | N2 | H5 | 119.8° | 120.0° |
| C3 | N2 | C27 | 120.5° | 120.0° |
| H1 | N1 | C25 | 119.4° | 122.7° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H5 | N2 | C27 | 119.8° | 120.0° |
| C4 | N3 | H6 | 120.3° | 121.8° |
| N3 | C4 | C5 | 114.0° | 108.9° |
| N3 | C4 | C6 | 108.7° | 109.6° |
| N3 | C4 | H7 | 108.2° | 109.6° |
| C4 | N3 | C1 | 119.3° | 116.5° |
| H6 | N3 | C1 | 120.3° | 121.7° |
| C5 | C4 | C6 | 110.7° | 109.6° |
| C5 | C4 | H7 | 107.3° | 109.6° |
| C4 | C5 | O2 | 118.9° | 120.6° |
| C4 | C5 | N4 | 121.1° | 118.7° |
| C6 | C4 | H7 | 107.7° | 109.6° |
| C4 | C6 | O3 | 109.1° | 109.5° |
| C4 | C6 | H8 | 109.6° | 109.5° |
| C4 | C6 | H9 | 109.6° | 109.4° |
| O2 | C5 | N4 | 120.0° | 120.7° |
| O3 | C6 | H8 | 109.6° | 109.5° |
| O3 | C6 | H9 | 109.6° | 109.4° |
| C6 | O3 | H10 | 109.5° | 114.0° |
| H8 | C6 | H9 | 109.4° | 109.5° |
| C7 | N4 | H11 | 120.3° | 122.4° |
| N4 | C7 | C8 | 111.7° | 109.6° |
| N4 | C7 | C11 | 111.9° | 108.5° |
| N4 | C7 | H12 | 107.6° | 109.6° |
| C7 | N4 | C5 | 119.3° | 115.3° |
| H11 | N4 | C5 | 120.3° | 122.4° |
| C8 | C7 | C11 | 111.0° | 109.6° |
| C8 | C7 | H12 | 107.3° | 109.7° |
| C7 | C8 | C9 | 109.1° | 109.5° |
| C7 | C8 | C10 | 107.9° | 109.5° |
| C7 | C8 | H13 | 110.2° | 109.5° |
| C11 | C7 | H12 | 107.0° | 109.8° |
| C7 | C11 | O4 | 118.7° | 120.4° |
| C7 | C11 | N5 | 121.3° | 119.1° |
| C9 | C8 | C10 | 109.2° | 109.4° |
| C9 | C8 | H13 | 110.3° | 109.4° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.5° | 109.5° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| C10 | C8 | H13 | 110.3° | 109.5° |
| C8 | C10 | H17 | 109.5° | 109.4° |
| C8 | C10 | H18 | 109.5° | 109.5° |
| C8 | C10 | H19 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H16 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.4° | 109.5° |
| H17 | C10 | H19 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| O4 | C11 | N5 | 120.1° | 120.5° |
| N5 | C12 | C13 | 112.7° | 108.9° |
| N5 | C12 | C14 | 114.3° | 109.5° |
| C12 | N5 | H20 | 120.1° | 121.8° |
| N5 | C12 | H21 | 106.5° | 109.6° |
| C12 | N5 | C11 | 119.8° | 116.4° |
| C13 | C12 | C14 | 110.8° | 109.5° |
| C12 | C13 | O5 | 122.4° | 120.6° |
| C13 | C12 | H21 | 105.8° | 109.6° |
| C12 | C13 | N7 | 116.8° | 118.8° |
| C12 | C14 | C15 | 115.5° | 109.4° |
| C12 | C14 | O8 | 109.8° | 109.5° |
| C14 | C12 | H21 | 106.0° | 109.7° |
| C12 | C14 | H22 | 107.0° | 109.5° |
| O5 | C13 | N7 | 120.7° | 120.6° |
| C15 | C14 | O8 | 108.1° | 109.5° |
| C14 | C15 | C16 | 109.9° | 109.5° |
| C14 | C15 | O7 | 112.6° | 109.5° |
| C15 | C14 | H22 | 107.2° | 109.5° |
| C14 | C15 | H23 | 107.7° | 109.5° |
| O8 | C14 | H22 | 109.0° | 109.5° |
| C14 | O8 | H27 | 109.5° | 114.0° |
| C16 | C15 | O7 | 109.4° | 109.5° |
| C15 | C16 | O6 | 119.9° | 120.0° |
| C15 | C16 | N6 | 119.4° | 120.0° |
| C16 | C15 | H23 | 107.8° | 109.5° |
| O7 | C15 | H23 | 109.4° | 109.4° |
| C15 | O7 | H26 | 109.5° | 113.9° |
| O6 | C16 | N6 | 120.7° | 120.0° |
| C16 | N6 | H24 | 120.0° | 120.0° |
| C16 | N6 | H25 | 120.0° | 119.9° |
| H20 | N5 | C11 | 120.1° | 121.8° |
| H24 | N6 | H25 | 120.0° | 120.0° |
| N7 | C17 | C18 | 109.6° | 109.5° |
| N7 | C17 | C20 | 109.4° | 108.9° |
| C17 | N7 | H28 | 119.4° | 122.4° |
| N7 | C17 | H29 | 109.5° | 109.5° |
| C17 | N7 | C13 | 121.1° | 115.3° |
| C18 | C17 | C20 | 110.1° | 109.6° |
| C17 | C18 | O9 | 108.3° | 109.5° |
| C17 | C18 | C19 | 113.0° | 109.4° |
| C18 | C17 | H29 | 109.1° | 109.6° |
| C17 | C18 | H30 | 108.8° | 109.5° |
| C17 | C20 | O10 | 120.2° | 120.5° |
| C20 | C17 | H29 | 109.1° | 109.6° |
| C17 | C20 | N8 | 119.8° | 119.0° |
| O9 | C18 | C19 | 106.8° | 109.4° |
| O9 | C18 | H30 | 110.8° | 109.5° |
| C18 | O9 | H31 | 109.5° | 114.0° |
| C19 | C18 | H30 | 109.0° | 109.5° |
| C18 | C19 | H32 | 109.5° | 109.5° |
| C18 | C19 | H33 | 109.5° | 109.5° |
| C18 | C19 | H34 | 109.5° | 109.4° |
| O10 | C20 | N8 | 120.0° | 120.5° |
| H28 | N7 | C13 | 119.5° | 122.3° |
| H32 | C19 | H33 | 109.4° | 109.5° |
| H32 | C19 | H34 | 109.5° | 109.5° |
| H33 | C19 | H34 | 109.5° | 109.4° |
| O11 | C23 | C22 | 119.2° | 120.5° |
| O11 | C23 | N9 | 120.8° | 120.6° |
| C23 | C22 | C21 | 115.0° | 109.4° |
| C23 | C22 | O12 | 106.7° | 109.5° |
| C23 | C22 | H38 | 108.0° | 109.5° |
| C22 | C23 | N9 | 119.9° | 118.9° |
| C22 | C21 | N8 | 108.8° | 108.9° |
| C21 | C22 | O12 | 109.4° | 109.5° |
| C22 | C21 | H36 | 109.6° | 109.5° |
| C22 | C21 | H37 | 109.7° | 109.5° |
| C21 | C22 | H38 | 107.9° | 109.5° |
| C21 | N8 | H35 | 120.3° | 121.9° |
| N8 | C21 | H36 | 109.7° | 109.6° |
| N8 | C21 | H37 | 109.6° | 109.6° |
| C21 | N8 | C20 | 119.4° | 116.2° |
| O12 | C22 | H38 | 109.8° | 109.5° |
| C22 | O12 | H39 | 109.5° | 114.0° |
| H35 | N8 | C20 | 120.3° | 122.0° |
| H36 | C21 | H37 | 109.5° | 109.6° |
| C24 | N9 | H40 | 119.7° | 121.7° |
| N9 | C24 | C25 | 111.0° | 108.8° |
| N9 | C24 | C26 | 110.0° | 109.5° |
| N9 | C24 | H41 | 108.8° | 109.6° |
| C24 | N9 | C23 | 120.6° | 116.6° |
| H40 | N9 | C23 | 119.7° | 121.7° |
| C25 | C24 | C26 | 110.7° | 109.6° |
| C25 | C24 | H41 | 108.0° | 109.6° |
| C24 | C25 | O13 | 119.4° | 120.7° |
| C24 | C25 | N1 | 120.9° | 118.6° |
| C26 | C24 | H41 | 108.2° | 109.7° |
| C24 | C26 | O14 | 120.1° | 120.0° |
| C24 | C26 | O15 | 119.9° | 120.0° |
| O13 | C25 | N1 | 119.7° | 120.6° |
| C26 | O14 | H42 | 109.5° | 117.0° |
| O14 | C26 | O15 | 119.9° | 120.0° |
| O16 | C27 | C28 | 82.2° | 120.0° |
| O16 | C27 | N2 | 119.6° | 120.0° |
| C27 | C28 | C29 | 90.0° | 120.0° |
| C27 | C28 | C30 | 90.0° | 120.0° |
| C28 | C27 | N2 | 152.4° | 120.0° |
| C29 | C28 | C30 | 90.0° | 120.0° |
| C28 | C29 | H43 | 90.0° | 109.5° |
| C28 | C29 | H44 | 90.0° | 109.5° |
| C28 | C29 | H45 | 90.0° | 109.5° |
| C28 | C30 | C31 | 90.0° | 120.0° |
| C28 | C30 | H46 | 90.0° | 120.0° |
| C31 | C30 | H46 | 90.0° | 120.0° |
| C30 | C31 | H47 | 90.0° | 109.4° |
| C30 | C31 | H48 | 90.0° | 109.5° |
| C30 | C31 | H49 | 90.0° | 109.5° |
| H43 | C29 | H44 | 90.0° | 109.5° |
| H43 | C29 | H45 | 90.0° | 109.5° |
| H44 | C29 | H45 | 90.0° | 109.4° |
| H47 | C31 | H48 | 90.0° | 109.5° |
| H47 | C31 | H49 | 90.0° | 109.5° |
| H48 | C31 | H49 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N3 | 179.8° | 179.8° |
| O1 | C1 | C2 | N1 | 177.7° | 14.2° |
| O1 | C1 | C2 | C3 | 50.2° | 134.0° |
| O1 | C1 | C2 | H2 | 65.1° | 105.5° |
| O1 | C1 | N3 | C4 | 0.2° | 0.8° |
| O1 | C1 | N3 | H6 | 179.8° | 179.2° |
| C1 | C2 | N1 | C3 | 126.9° | 119.7° |
| C1 | C2 | N1 | H2 | 116.9° | 119.7° |
| C1 | C2 | C3 | H2 | 115.4° | 120.4° |
| C1 | C2 | C3 | N2 | 177.7° | 158.2° |
| C1 | C2 | N1 | H1 | 115.1° | 73.7° |
| C1 | C2 | C3 | H3 | 62.3° | 81.8° |
| C1 | C2 | C3 | H4 | 57.7° | 38.2° |
| C2 | C1 | N3 | C4 | 180.0° | 178.9° |
| C2 | C1 | N3 | H6 | 0.1° | 1.1° |
| C1 | C2 | N1 | C25 | 64.9° | 105.8° |
| N1 | C2 | C3 | H2 | 116.7° | 120.5° |
| N1 | C2 | C3 | N2 | 49.9° | 39.1° |
| C2 | N1 | H1 | C25 | 180.0° | 179.5° |
| N1 | C2 | C3 | H3 | 169.9° | 159.1° |
| N1 | C2 | C3 | H4 | 70.2° | 80.9° |
| C2 | N1 | C25 | C24 | 179.0° | 179.9° |
| C2 | N1 | C25 | O13 | 0.9° | 0.2° |
| N1 | C2 | C1 | N3 | 2.4° | 166.0° |
| C2 | C3 | N2 | H3 | 120.0° | 120.0° |
| C2 | C3 | N2 | H4 | 120.0° | 120.0° |
| C3 | C2 | N1 | H1 | 11.8° | 166.6° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C2 | C3 | N2 | H5 | 80.8° | 0.0° |
| C3 | C2 | C1 | N3 | 129.9° | 46.3° |
| C3 | C2 | N1 | C25 | 168.2° | 13.9° |
| C2 | C3 | N2 | C27 | 99.2° | 180.0° |
| N2 | C3 | C2 | H2 | 66.8° | 81.4° |
| N2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C3 | N2 | H5 | C27 | 180.0° | 180.0° |
| C3 | N2 | C27 | O16 | 0.1° | 0.0° |
| C3 | N2 | C27 | C28 | 138.5° | 179.9° |
| H1 | N1 | C2 | H2 | 128.0° | 46.0° |
| H1 | N1 | C25 | C24 | 0.9° | 0.3° |
| H1 | N1 | C25 | O13 | 179.1° | 179.7° |
| H2 | C2 | C3 | H3 | 53.2° | 38.6° |
| H2 | C2 | C3 | H4 | 173.1° | 158.6° |
| H2 | C2 | C1 | N3 | 114.8° | 74.2° |
| H2 | C2 | N1 | C25 | 52.0° | 134.5° |
| H3 | C3 | N2 | H5 | 159.1° | 120.0° |
| H3 | C3 | N2 | C27 | 20.8° | 60.0° |
| H4 | C3 | N2 | H5 | 39.2° | 120.0° |
| H4 | C3 | N2 | C27 | 140.8° | 60.0° |
| H5 | N2 | C27 | O16 | 179.8° | 180.0° |
| H5 | N2 | C27 | C28 | 41.5° | 0.1° |
| C4 | N3 | H6 | C1 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 122.9° | 119.8° |
| N3 | C4 | C5 | H7 | 119.8° | 119.8° |
| N3 | C4 | C6 | H7 | 117.0° | 120.3° |
| N3 | C4 | C5 | O2 | 28.2° | 20.5° |
| N3 | C4 | C6 | O3 | 103.0° | 65.0° |
| N3 | C4 | C6 | H8 | 16.9° | 175.0° |
| N3 | C4 | C6 | H9 | 137.0° | 55.0° |
| N3 | C4 | C5 | N4 | 152.2° | 159.4° |
| H6 | N3 | C4 | C5 | 49.7° | 71.7° |
| H6 | N3 | C4 | C6 | 74.2° | 48.1° |
| H6 | N3 | C4 | H7 | 169.1° | 168.4° |
| C5 | C4 | C6 | H7 | 117.0° | 120.3° |
| C4 | C5 | O2 | N4 | 179.7° | 180.0° |
| C5 | C4 | C6 | O3 | 22.9° | 175.6° |
| C5 | C4 | C6 | H8 | 142.9° | 55.6° |
| C5 | C4 | C6 | H9 | 97.0° | 64.4° |
| C4 | C5 | N4 | C7 | 179.6° | 179.4° |
| C4 | C5 | N4 | H11 | 0.4° | 0.5° |
| C5 | C4 | N3 | C1 | 130.2° | 108.3° |
| C6 | C4 | C5 | O2 | 94.7° | 99.3° |
| C4 | C6 | O3 | H8 | 120.0° | 120.0° |
| C4 | C6 | O3 | H9 | 119.9° | 119.9° |
| C4 | C6 | H8 | H9 | 120.2° | 120.0° |
| C4 | C6 | O3 | H10 | 4.3° | 180.0° |
| C6 | C4 | N3 | C1 | 105.8° | 131.9° |
| C6 | C4 | C5 | N4 | 84.9° | 80.7° |
| H7 | C4 | C5 | O2 | 148.0° | 140.4° |
| H7 | C4 | C6 | O3 | 140.0° | 55.3° |
| H7 | C4 | C6 | H8 | 100.1° | 64.7° |
| H7 | C4 | C6 | H9 | 20.0° | 175.3° |
| H7 | C4 | N3 | C1 | 10.9° | 11.6° |
| H7 | C4 | C5 | N4 | 32.4° | 39.6° |
| O2 | C5 | N4 | C7 | 0.0° | 0.6° |
| O2 | C5 | N4 | H11 | 180.0° | 179.5° |
| O3 | C6 | H8 | H9 | 120.2° | 120.0° |
| H8 | C6 | O3 | H10 | 115.7° | 60.0° |
| H9 | C6 | O3 | H10 | 124.2° | 60.0° |
| C7 | N4 | H11 | C5 | 180.0° | 179.9° |
| N4 | C7 | C8 | C11 | 125.6° | 119.0° |
| N4 | C7 | C8 | H12 | 117.8° | 120.3° |
| N4 | C7 | C11 | H12 | 117.6° | 119.8° |
| N4 | C7 | C8 | C9 | 163.5° | 58.8° |
| N4 | C7 | C8 | C10 | 45.0° | 178.7° |
| N4 | C7 | C8 | H13 | 75.4° | 61.2° |
| N4 | C7 | C11 | O4 | 56.1° | 26.5° |
| N4 | C7 | C11 | N5 | 123.4° | 153.5° |
| H11 | N4 | C7 | C8 | 9.1° | 167.7° |
| H11 | N4 | C7 | C11 | 116.1° | 72.6° |
| H11 | N4 | C7 | H12 | 126.7° | 47.4° |
| C8 | C7 | C11 | H12 | 116.8° | 120.5° |
| C7 | C8 | C9 | C10 | 117.6° | 120.0° |
| C7 | C8 | C9 | H13 | 121.1° | 120.0° |
| C7 | C8 | C10 | H13 | 120.3° | 120.1° |
| C7 | C8 | C9 | H14 | 180.0° | 131.8° |
| C7 | C8 | C9 | H15 | 60.0° | 108.2° |
| C7 | C8 | C9 | H16 | 60.0° | 11.8° |
| C7 | C8 | C10 | H17 | 180.0° | 89.7° |
| C7 | C8 | C10 | H18 | 60.0° | 150.3° |
| C7 | C8 | C10 | H19 | 60.0° | 30.3° |
| C8 | C7 | C11 | O4 | 69.5° | 146.2° |
| C8 | C7 | N4 | C5 | 170.9° | 12.4° |
| C8 | C7 | C11 | N5 | 111.0° | 33.8° |
| C11 | C7 | C8 | C9 | 70.8° | 177.8° |
| C11 | C7 | C8 | C10 | 170.7° | 62.2° |
| C11 | C7 | C8 | H13 | 50.3° | 57.9° |
| C7 | C11 | O4 | N5 | 179.5° | 180.0° |
| C7 | C11 | N5 | C12 | 178.8° | 180.0° |
| C7 | C11 | N5 | H20 | 1.2° | 0.0° |
| C11 | C7 | N4 | C5 | 63.9° | 107.3° |
| H12 | C7 | C8 | C9 | 45.8° | 61.5° |
| H12 | C7 | C8 | C10 | 72.7° | 58.4° |
| H12 | C7 | C8 | H13 | 166.9° | 178.5° |
| H12 | C7 | C11 | O4 | 173.7° | 93.3° |
| H12 | C7 | N4 | C5 | 53.3° | 132.8° |
| H12 | C7 | C11 | N5 | 5.8° | 86.7° |
| C9 | C8 | C10 | H13 | 121.3° | 120.0° |
| C8 | C9 | H14 | H15 | 120.0° | 120.1° |
| C8 | C9 | H14 | H16 | 120.0° | 120.0° |
| C8 | C9 | H15 | H16 | 120.0° | 120.0° |
| C9 | C8 | C10 | H17 | 61.6° | 150.3° |
| C9 | C8 | C10 | H18 | 178.4° | 30.3° |
| C9 | C8 | C10 | H19 | 58.4° | 89.7° |
| C10 | C8 | C9 | H14 | 62.3° | 11.8° |
| C10 | C8 | C9 | H15 | 57.7° | 131.8° |
| C10 | C8 | C9 | H16 | 177.6° | 108.2° |
| C8 | C10 | H17 | H18 | 120.0° | 120.0° |
| C8 | C10 | H17 | H19 | 120.0° | 120.0° |
| C8 | C10 | H18 | H19 | 120.0° | 120.0° |
| H13 | C8 | C9 | H14 | 58.9° | 108.2° |
| H13 | C8 | C9 | H15 | 179.0° | 11.8° |
| H13 | C8 | C9 | H16 | 61.1° | 131.8° |
| H13 | C8 | C10 | H17 | 59.7° | 30.3° |
| H13 | C8 | C10 | H18 | 60.3° | 89.7° |
| H13 | C8 | C10 | H19 | 179.7° | 150.3° |
| H14 | C9 | H15 | H16 | 120.0° | 119.9° |
| H17 | C10 | H18 | H19 | 120.0° | 120.0° |
| O4 | C11 | N5 | C12 | 0.8° | 0.0° |
| O4 | C11 | N5 | H20 | 179.3° | 180.0° |
| N5 | C12 | C13 | C14 | 129.5° | 119.7° |
| N5 | C12 | C13 | H21 | 116.0° | 119.9° |
| N5 | C12 | C14 | H21 | 116.9° | 120.3° |
| N5 | C12 | C13 | O5 | 161.1° | 51.6° |
| N5 | C12 | C14 | C15 | 62.4° | 87.5° |
| N5 | C12 | C14 | O8 | 60.2° | 152.5° |
| C12 | N5 | H20 | C11 | 180.0° | 180.0° |
| N5 | C12 | C14 | H22 | 178.3° | 32.5° |
| N5 | C12 | C13 | N7 | 19.1° | 128.5° |
| C13 | C12 | C14 | H21 | 114.4° | 120.3° |
| C12 | C13 | O5 | N7 | 179.8° | 179.9° |
| C13 | C12 | C14 | C15 | 66.3° | 153.1° |
| C13 | C12 | C14 | O8 | 171.1° | 33.2° |
| C13 | C12 | N5 | H20 | 76.1° | 52.1° |
| C13 | C12 | C14 | H22 | 53.0° | 86.8° |
| C12 | C13 | N7 | C17 | 180.0° | 179.9° |
| C12 | C13 | N7 | H28 | 0.0° | 0.0° |
| C13 | C12 | N5 | C11 | 103.9° | 127.9° |
| C14 | C12 | C13 | O5 | 31.6° | 171.4° |
| C12 | C14 | C15 | O8 | 123.4° | 120.0° |
| C12 | C14 | C15 | H22 | 119.2° | 120.0° |
| C12 | C14 | O8 | H22 | 116.9° | 120.0° |
| C12 | C14 | C15 | C16 | 134.9° | 77.7° |
| C12 | C14 | C15 | O7 | 12.7° | 42.3° |
| C14 | C12 | N5 | H20 | 51.7° | 171.9° |
| C12 | C14 | C15 | H23 | 108.0° | 162.3° |
| C12 | C14 | O8 | H27 | 180.0° | 125.9° |
| C14 | C12 | N5 | C11 | 128.4° | 8.1° |
| C14 | C12 | C13 | N7 | 148.6° | 8.7° |
| O5 | C13 | C12 | H21 | 82.9° | 68.2° |
| O5 | C13 | N7 | C17 | 0.2° | 0.2° |
| O5 | C13 | N7 | H28 | 179.9° | 179.9° |
| C15 | C14 | O8 | H22 | 116.3° | 120.0° |
| C14 | C15 | C16 | O7 | 124.1° | 120.0° |
| C14 | C15 | C16 | H23 | 117.1° | 120.0° |
| C14 | C15 | O7 | H23 | 119.7° | 120.0° |
| C14 | C15 | C16 | O6 | 106.2° | 115.0° |
| C14 | C15 | C16 | N6 | 73.4° | 65.0° |
| C15 | C14 | C12 | H21 | 179.3° | 32.8° |
| C14 | C15 | O7 | H26 | 180.0° | 55.1° |
| C15 | C14 | O8 | H27 | 53.2° | 114.1° |
| O8 | C14 | C15 | C16 | 11.5° | 42.3° |
| O8 | C14 | C15 | O7 | 110.7° | 162.3° |
| O8 | C14 | C12 | H21 | 56.8° | 87.2° |
| O8 | C14 | C15 | H23 | 128.6° | 77.7° |
| C16 | C15 | O7 | H23 | 117.8° | 120.0° |
| C15 | C16 | O6 | N6 | 179.6° | 180.0° |
| C16 | C15 | C14 | H22 | 105.9° | 162.3° |
| C15 | C16 | N6 | H24 | 179.6° | 0.1° |
| C15 | C16 | N6 | H25 | 0.4° | 180.0° |
| C16 | C15 | O7 | H26 | 57.5° | 64.9° |
| O7 | C15 | C16 | O6 | 129.7° | 5.0° |
| O7 | C15 | C16 | N6 | 50.7° | 175.0° |
| O7 | C15 | C14 | H22 | 131.9° | 77.7° |
| O6 | C16 | C15 | H23 | 10.9° | 125.0° |
| O6 | C16 | N6 | H24 | 0.0° | 180.0° |
| O6 | C16 | N6 | H25 | 180.0° | 0.0° |
| N6 | C16 | C15 | H23 | 169.5° | 55.0° |
| C16 | N6 | H24 | H25 | 180.0° | 179.9° |
| H20 | N5 | C12 | H21 | 168.3° | 67.7° |
| H21 | C12 | C14 | H22 | 61.4° | 152.8° |
| H21 | C12 | N5 | C11 | 11.7° | 112.3° |
| H21 | C12 | C13 | N7 | 96.9° | 111.7° |
| H22 | C14 | C15 | H23 | 11.2° | 42.3° |
| H22 | C14 | O8 | H27 | 63.1° | 5.9° |
| H23 | C15 | O7 | H26 | 60.3° | 175.1° |
| N7 | C17 | C18 | C20 | 120.4° | 119.5° |
| N7 | C17 | C18 | H29 | 119.9° | 120.2° |
| N7 | C17 | C20 | H29 | 119.8° | 119.8° |
| N7 | C17 | C18 | O9 | 61.0° | 58.4° |
| N7 | C17 | C18 | C19 | 179.2° | 178.3° |
| N7 | C17 | C20 | O10 | 141.2° | 87.2° |
| C17 | N7 | H28 | C13 | 180.0° | 179.9° |
| N7 | C17 | C18 | H30 | 59.6° | 61.7° |
| N7 | C17 | C20 | N8 | 38.7° | 92.7° |
| C18 | C17 | C20 | H29 | 119.7° | 120.3° |
| C17 | C18 | O9 | C19 | 122.0° | 119.9° |
| C17 | C18 | O9 | H30 | 119.3° | 120.1° |
| C17 | C18 | C19 | H30 | 121.2° | 120.0° |
| C18 | C17 | C20 | O10 | 98.4° | 152.9° |
| C18 | C17 | N7 | H28 | 16.4° | 149.1° |
| C17 | C18 | O9 | H31 | 79.6° | 180.0° |
| C17 | C18 | C19 | H32 | 180.0° | 59.9° |
| C17 | C18 | C19 | H33 | 60.0° | 180.0° |
| C17 | C18 | C19 | H34 | 60.0° | 60.1° |
| C18 | C17 | N7 | C13 | 163.7° | 30.8° |
| C18 | C17 | C20 | N8 | 81.7° | 27.1° |
| C20 | C17 | C18 | O9 | 59.4° | 61.1° |
| C20 | C17 | C18 | C19 | 58.8° | 58.8° |
| C17 | C20 | O10 | N8 | 179.9° | 180.0° |
| C20 | C17 | N7 | H28 | 104.4° | 29.2° |
| C20 | C17 | C18 | H30 | 179.9° | 178.8° |
| C17 | C20 | N8 | C21 | 179.7° | 167.8° |
| C17 | C20 | N8 | H35 | 0.3° | 12.2° |
| C20 | C17 | N7 | C13 | 75.6° | 150.7° |
| O9 | C18 | C19 | H30 | 119.8° | 120.0° |
| O9 | C18 | C17 | H29 | 179.1° | 178.5° |
| O9 | C18 | C19 | H32 | 61.0° | 60.0° |
| O9 | C18 | C19 | H33 | 179.1° | 60.0° |
| O9 | C18 | C19 | H34 | 59.0° | 180.0° |
| C19 | C18 | C17 | H29 | 60.9° | 61.5° |
| C19 | C18 | O9 | H31 | 158.3° | 60.0° |
| C18 | C19 | H32 | H33 | 120.0° | 120.0° |
| C18 | C19 | H32 | H34 | 120.0° | 120.0° |
| C18 | C19 | H33 | H34 | 120.0° | 119.9° |
| O10 | C20 | C17 | H29 | 21.3° | 32.6° |
| O10 | C20 | N8 | C21 | 0.4° | 12.3° |
| O10 | C20 | N8 | H35 | 179.6° | 167.8° |
| H28 | N7 | C17 | H29 | 136.0° | 90.7° |
| H29 | C17 | C18 | H30 | 60.3° | 58.5° |
| H29 | C17 | N7 | C13 | 44.0° | 89.4° |
| H29 | C17 | C20 | N8 | 158.6° | 147.4° |
| H30 | C18 | O9 | H31 | 39.7° | 60.0° |
| H30 | C18 | C19 | H32 | 58.8° | 180.0° |
| H30 | C18 | C19 | H33 | 61.1° | 60.0° |
| H30 | C18 | C19 | H34 | 178.8° | 60.0° |
| H32 | C19 | H33 | H34 | 120.0° | 120.0° |
| O11 | C23 | C22 | N9 | 179.8° | 179.9° |
| O11 | C23 | C22 | C21 | 66.1° | 164.6° |
| O11 | C23 | C22 | O12 | 172.4° | 44.6° |
| O11 | C23 | C22 | H38 | 54.4° | 75.5° |
| O11 | C23 | N9 | C24 | 0.4° | 0.2° |
| O11 | C23 | N9 | H40 | 179.6° | 179.7° |
| C23 | C22 | C21 | O12 | 120.0° | 120.0° |
| C23 | C22 | C21 | H38 | 120.6° | 120.0° |
| C23 | C22 | C21 | N8 | 30.4° | 100.8° |
| C23 | C22 | O12 | H38 | 116.8° | 120.0° |
| C23 | C22 | C21 | H36 | 150.3° | 19.1° |
| C23 | C22 | C21 | H37 | 89.5° | 139.4° |
| C23 | C22 | O12 | H39 | 180.0° | 60.1° |
| C22 | C23 | N9 | C24 | 179.4° | 179.7° |
| C22 | C23 | N9 | H40 | 0.6° | 0.4° |
| C22 | C21 | N8 | H36 | 119.9° | 119.8° |
| C22 | C21 | N8 | H37 | 119.9° | 119.8° |
| C21 | C22 | O12 | H38 | 118.2° | 120.0° |
| C22 | C21 | N8 | H35 | 76.1° | 115.4° |
| C22 | C21 | H36 | H37 | 120.3° | 120.2° |
| C21 | C22 | O12 | H39 | 55.0° | 180.0° |
| C22 | C21 | N8 | C20 | 103.9° | 64.6° |
| C21 | C22 | C23 | N9 | 114.1° | 15.3° |
| N8 | C21 | C22 | O12 | 89.7° | 19.2° |
| C21 | N8 | H35 | C20 | 180.0° | 180.0° |
| N8 | C21 | H36 | H37 | 120.3° | 120.3° |
| N8 | C21 | C22 | H38 | 150.9° | 139.2° |
| O12 | C22 | C21 | H36 | 30.3° | 139.1° |
| O12 | C22 | C21 | H37 | 150.4° | 100.6° |
| O12 | C22 | C23 | N9 | 7.4° | 135.3° |
| H35 | N8 | C21 | H36 | 43.8° | 4.4° |
| H35 | N8 | C21 | H37 | 164.0° | 124.7° |
| H36 | C21 | C22 | H38 | 89.2° | 100.9° |
| H36 | C21 | N8 | C20 | 136.2° | 175.6° |
| H37 | C21 | C22 | H38 | 31.0° | 19.4° |
| H37 | C21 | N8 | C20 | 16.0° | 55.2° |
| H38 | C22 | O12 | H39 | 63.2° | 60.0° |
| H38 | C22 | C23 | N9 | 125.4° | 104.6° |
| C24 | N9 | H40 | C23 | 180.0° | 180.0° |
| N9 | C24 | C25 | C26 | 122.5° | 119.7° |
| N9 | C24 | C25 | H41 | 119.2° | 119.8° |
| N9 | C24 | C26 | H41 | 118.8° | 120.3° |
| N9 | C24 | C25 | O13 | 0.3° | 31.4° |
| N9 | C24 | C26 | O14 | 107.9° | 88.5° |
| N9 | C24 | C26 | O15 | 72.0° | 91.5° |
| N9 | C24 | C25 | N1 | 179.8° | 148.6° |
| H40 | N9 | C24 | C25 | 24.1° | 62.9° |
| H40 | N9 | C24 | C26 | 98.8° | 177.4° |
| H40 | N9 | C24 | H41 | 142.8° | 57.0° |
| C25 | C24 | C26 | H41 | 118.2° | 120.4° |
| C24 | C25 | O13 | N1 | 180.0° | 180.0° |
| C25 | C24 | C26 | O14 | 129.1° | 152.2° |
| C25 | C24 | C26 | O15 | 51.0° | 27.8° |
| C25 | C24 | N9 | C23 | 155.9° | 117.1° |
| C26 | C24 | C25 | O13 | 122.2° | 151.2° |
| C24 | C26 | O14 | O15 | 179.9° | 180.0° |
| C24 | C26 | O14 | H42 | 179.8° | 180.0° |
| C26 | C24 | C25 | N1 | 57.8° | 28.8° |
| C26 | C24 | N9 | C23 | 81.2° | 2.6° |
| H41 | C24 | C25 | O13 | 119.5° | 88.4° |
| H41 | C24 | C26 | O14 | 10.9° | 31.8° |
| H41 | C24 | C26 | O15 | 169.2° | 148.2° |
| H41 | C24 | C25 | N1 | 60.6° | 91.6° |
| H41 | C24 | N9 | C23 | 37.2° | 123.0° |
| H42 | O14 | C26 | O15 | 0.0° | 0.0° |
| O16 | C27 | C28 | N2 | 144.3° | 179.9° |
| O16 | C27 | C28 | C29 | 90.0° | 180.0° |
| O16 | C27 | C28 | C30 | 90.0° | 0.1° |
| C27 | C28 | C29 | C30 | 90.0° | 179.9° |
| C27 | C28 | C30 | C31 | 90.0° | 179.9° |
| C27 | C28 | C29 | H43 | 90.0° | 90.1° |
| C27 | C28 | C29 | H44 | 90.0° | 149.9° |
| C27 | C28 | C29 | H45 | 90.0° | 30.0° |
| C27 | C28 | C30 | H46 | 90.0° | 0.1° |
| C29 | C28 | C30 | C31 | 90.0° | 0.0° |
| C28 | C29 | H43 | H44 | 90.0° | 120.0° |
| C28 | C29 | H43 | H45 | 90.0° | 120.0° |
| C28 | C29 | H44 | H45 | 90.0° | 120.0° |
| C29 | C28 | C30 | H46 | 90.0° | 180.0° |
| C29 | C28 | C27 | N2 | 90.0° | 0.1° |
| C28 | C30 | C31 | H46 | 90.0° | 180.0° |
| C30 | C28 | C29 | H43 | 90.0° | 90.0° |
| C30 | C28 | C29 | H44 | 90.0° | 30.0° |
| C30 | C28 | C29 | H45 | 90.0° | 149.9° |
| C28 | C30 | C31 | H47 | 90.0° | 180.0° |
| C28 | C30 | C31 | H48 | 90.0° | 60.0° |
| C28 | C30 | C31 | H49 | 90.0° | 60.0° |
| C30 | C28 | C27 | N2 | 90.0° | 180.0° |
| C30 | C31 | H47 | H48 | 90.0° | 120.0° |
| C30 | C31 | H47 | H49 | 90.0° | 120.0° |
| C30 | C31 | H48 | H49 | 90.0° | 120.0° |
| H43 | C29 | H44 | H45 | 90.0° | 120.1° |
| H46 | C30 | C31 | H47 | 90.0° | 0.0° |
| H46 | C30 | C31 | H48 | 90.0° | 120.0° |
| H46 | C30 | C31 | H49 | 90.0° | 120.0° |
| H47 | C31 | H48 | H49 | 90.0° | 120.0° |
