PRD_001214
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.44Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.54Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.54Å | 1.50Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.48Å | 1.45Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | N3 | sing | 1.47Å | 1.47Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 1.01Å | 1.00Å | |
| N3 | H19 | sing | 1.01Å | 1.00Å | |
| N3 | H20 | sing | 1.01Å | 1.00Å | |
| N4 | C12 | sing | 1.48Å | 1.46Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.19Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | C16 | sing | 1.53Å | 1.49Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.53Å | 1.48Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| N5 | C18 | sing | 1.48Å | 1.45Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | O4 | doub | 1.21Å | 1.21Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.21Å | |
| C21 | O6 | sing | 1.34Å | 1.22Å | |
| O6 | H36 | sing | 0.97Å | 0.95Å | |
| N6 | C22 | sing | 1.48Å | 1.45Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | O7 | doub | 1.21Å | 1.24Å | |
| C24 | C25 | sing | 1.51Å | 1.55Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | O8 | doub | 1.21Å | 1.20Å | |
| C25 | N7 | sing | 1.35Å | 1.44Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| N8 | C26 | sing | 1.47Å | 1.44Å | |
| N8 | C29 | sing | 1.46Å | 1.45Å | |
| C26 | C27 | sing | 1.54Å | 1.54Å | |
| C26 | C30 | sing | 1.51Å | 1.55Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.54Å | 1.50Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.54Å | 1.51Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | O9 | doub | 1.21Å | 1.26Å | |
| N1 | C30 | sing | 1.35Å | 1.51Å | |
| C2 | N2 | sing | 1.36Å | 1.33Å | |
| C7 | N4 | sing | 1.37Å | 1.32Å | |
| C13 | N5 | sing | 1.36Å | 1.32Å | |
| C19 | N6 | sing | 1.37Å | 1.33Å | |
| C23 | N8 | sing | 1.35Å | 1.48Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 110.1° | 109.1° |
| N1 | C1 | C2 | 112.3° | 109.9° |
| N1 | C1 | C3 | 107.0° | 107.6° |
| N1 | C1 | H1 | 109.6° | 110.1° |
| C1 | N1 | C30 | 123.4° | 125.3° |
| N1 | C5 | C4 | 107.7° | 108.5° |
| N1 | C5 | H6 | 109.9° | 109.7° |
| N1 | C5 | H7 | 109.9° | 109.7° |
| C5 | N1 | C30 | 126.5° | 125.5° |
| C2 | C1 | C3 | 110.7° | 109.4° |
| C2 | C1 | H1 | 108.4° | 110.1° |
| C1 | C2 | O1 | 121.1° | 120.2° |
| C1 | C2 | N2 | 116.5° | 119.6° |
| C3 | C1 | H1 | 108.7° | 109.7° |
| C1 | C3 | C4 | 106.3° | 105.0° |
| C1 | C3 | H2 | 110.2° | 110.3° |
| C1 | C3 | H3 | 110.3° | 110.3° |
| O1 | C2 | N2 | 122.4° | 120.2° |
| C4 | C3 | H2 | 110.2° | 110.4° |
| C4 | C3 | H3 | 110.2° | 110.4° |
| C3 | C4 | C5 | 107.0° | 105.8° |
| C3 | C4 | H4 | 110.1° | 110.2° |
| C3 | C4 | H5 | 110.1° | 110.2° |
| H2 | C3 | H3 | 109.5° | 110.3° |
| C5 | C4 | H4 | 110.1° | 110.2° |
| C5 | C4 | H5 | 110.1° | 110.2° |
| C4 | C5 | H6 | 109.9° | 109.7° |
| C4 | C5 | H7 | 109.9° | 109.7° |
| H4 | C4 | H5 | 109.5° | 110.2° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| C6 | N2 | H8 | 119.2° | 121.8° |
| N2 | C6 | C7 | 115.1° | 108.4° |
| N2 | C6 | C8 | 110.3° | 109.7° |
| N2 | C6 | H9 | 107.1° | 109.6° |
| C6 | N2 | C2 | 121.7° | 116.4° |
| H8 | N2 | C2 | 119.2° | 121.8° |
| C7 | C6 | C8 | 111.7° | 109.6° |
| C7 | C6 | H9 | 106.1° | 109.6° |
| C6 | C7 | O2 | 120.8° | 120.5° |
| C6 | C7 | N4 | 115.5° | 119.0° |
| C8 | C6 | H9 | 106.1° | 109.8° |
| C6 | C8 | C9 | 110.3° | 109.5° |
| C6 | C8 | H10 | 109.3° | 109.5° |
| C6 | C8 | H11 | 109.2° | 109.5° |
| O2 | C7 | N4 | 123.7° | 120.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C9 | C8 | H11 | 109.2° | 109.4° |
| C8 | C9 | C10 | 113.7° | 109.5° |
| C8 | C9 | H12 | 108.4° | 109.5° |
| C8 | C9 | H13 | 108.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| C10 | C9 | H12 | 108.4° | 109.5° |
| C10 | C9 | H13 | 108.4° | 109.4° |
| C9 | C10 | C11 | 111.7° | 109.5° |
| C9 | C10 | H14 | 108.9° | 109.5° |
| C9 | C10 | H15 | 108.9° | 109.5° |
| H12 | C9 | H13 | 109.4° | 109.5° |
| C11 | C10 | H14 | 108.9° | 109.4° |
| C11 | C10 | H15 | 108.9° | 109.4° |
| C10 | C11 | N3 | 113.7° | 109.5° |
| C10 | C11 | H16 | 108.4° | 109.5° |
| C10 | C11 | H17 | 108.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| N3 | C11 | H16 | 108.4° | 109.5° |
| N3 | C11 | H17 | 108.5° | 109.5° |
| C11 | N3 | H18 | 109.5° | 109.5° |
| C11 | N3 | H19 | 109.4° | 109.5° |
| C11 | N3 | H20 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | N3 | H19 | 109.5° | 109.5° |
| H18 | N3 | H20 | 109.4° | 109.5° |
| H19 | N3 | H20 | 109.5° | 109.4° |
| C12 | N4 | H21 | 118.3° | 122.6° |
| N4 | C12 | C13 | 114.7° | 108.7° |
| N4 | C12 | C14 | 111.6° | 109.6° |
| N4 | C12 | H22 | 107.1° | 109.6° |
| C12 | N4 | C7 | 123.4° | 114.8° |
| H21 | N4 | C7 | 118.3° | 122.6° |
| C13 | C12 | C14 | 110.0° | 109.6° |
| C13 | C12 | H22 | 106.6° | 109.5° |
| C12 | C13 | O3 | 119.6° | 120.6° |
| C12 | C13 | N5 | 116.0° | 118.8° |
| C14 | C12 | H22 | 106.2° | 109.7° |
| C12 | C14 | C15 | 110.6° | 109.5° |
| C12 | C14 | C16 | 113.0° | 109.5° |
| C12 | C14 | H23 | 107.2° | 109.5° |
| O3 | C13 | N5 | 124.4° | 120.6° |
| C15 | C14 | C16 | 110.3° | 109.4° |
| C15 | C14 | H23 | 107.7° | 109.5° |
| C14 | C15 | C17 | 113.9° | 109.5° |
| C14 | C15 | H24 | 108.3° | 109.5° |
| C14 | C15 | H25 | 108.4° | 109.4° |
| C16 | C14 | H23 | 107.8° | 109.4° |
| C14 | C16 | H26 | 109.5° | 109.5° |
| C14 | C16 | H27 | 109.5° | 109.5° |
| C14 | C16 | H28 | 109.5° | 109.5° |
| C17 | C15 | H24 | 108.3° | 109.5° |
| C17 | C15 | H25 | 108.3° | 109.5° |
| C15 | C17 | H29 | 109.5° | 109.4° |
| C15 | C17 | H30 | 109.4° | 109.5° |
| C15 | C17 | H31 | 109.5° | 109.5° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.5° |
| H26 | C16 | H28 | 109.5° | 109.5° |
| H27 | C16 | H28 | 109.4° | 109.4° |
| H29 | C17 | H30 | 109.5° | 109.5° |
| H29 | C17 | H31 | 109.4° | 109.4° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| C18 | N5 | H32 | 118.3° | 122.0° |
| N5 | C18 | C19 | 116.1° | 108.6° |
| N5 | C18 | C20 | 109.7° | 109.6° |
| N5 | C18 | H33 | 107.6° | 109.7° |
| C18 | N5 | C13 | 123.4° | 116.1° |
| H32 | N5 | C13 | 118.3° | 122.0° |
| C19 | C18 | C20 | 109.6° | 109.6° |
| C19 | C18 | H33 | 106.6° | 109.6° |
| C18 | C19 | O4 | 119.7° | 120.6° |
| C18 | C19 | N6 | 117.6° | 118.9° |
| C20 | C18 | H33 | 106.8° | 109.8° |
| C18 | C20 | C21 | 113.1° | 109.5° |
| C18 | C20 | H34 | 108.6° | 109.5° |
| C18 | C20 | H35 | 108.5° | 109.5° |
| O4 | C19 | N6 | 122.8° | 120.6° |
| C21 | C20 | H34 | 108.5° | 109.5° |
| C21 | C20 | H35 | 108.5° | 109.5° |
| C20 | C21 | O5 | 118.2° | 120.0° |
| C20 | C21 | O6 | 119.4° | 120.0° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| O5 | C21 | O6 | 122.4° | 120.0° |
| C21 | O6 | H36 | 109.5° | 117.0° |
| C22 | N6 | H37 | 120.3° | 122.7° |
| N6 | C22 | C23 | 111.5° | 107.9° |
| N6 | C22 | C24 | 109.1° | 109.8° |
| N6 | C22 | H38 | 109.4° | 109.8° |
| C22 | N6 | C19 | 119.3° | 114.6° |
| H37 | N6 | C19 | 120.4° | 122.7° |
| C23 | C22 | C24 | 109.9° | 109.8° |
| C23 | C22 | H38 | 108.6° | 109.7° |
| C22 | C23 | O7 | 121.6° | 119.7° |
| C22 | C23 | N8 | 123.1° | 120.7° |
| C24 | C22 | H38 | 108.2° | 109.8° |
| C22 | C24 | C25 | 108.0° | 109.5° |
| C22 | C24 | H39 | 109.8° | 109.5° |
| C22 | C24 | H40 | 109.8° | 109.5° |
| O7 | C23 | N8 | 115.3° | 119.7° |
| C25 | C24 | H39 | 109.8° | 109.5° |
| C25 | C24 | H40 | 109.8° | 109.4° |
| C24 | C25 | O8 | 120.5° | 120.0° |
| C24 | C25 | N7 | 121.9° | 120.0° |
| H39 | C24 | H40 | 109.5° | 109.5° |
| O8 | C25 | N7 | 117.5° | 120.0° |
| C25 | N7 | H41 | 120.0° | 120.0° |
| C25 | N7 | H42 | 120.0° | 120.0° |
| H41 | N7 | H42 | 120.0° | 120.0° |
| C26 | N8 | C29 | 109.8° | 109.1° |
| N8 | C26 | C27 | 105.6° | 107.6° |
| N8 | C26 | C30 | 110.3° | 109.3° |
| N8 | C26 | H43 | 107.4° | 110.0° |
| C26 | N8 | C23 | 120.1° | 124.9° |
| N8 | C29 | C28 | 104.2° | 108.2° |
| N8 | C29 | H48 | 110.8° | 109.8° |
| N8 | C29 | H49 | 110.8° | 109.7° |
| C29 | N8 | C23 | 130.1° | 126.0° |
| C27 | C26 | C30 | 120.6° | 109.8° |
| C27 | C26 | H43 | 106.3° | 109.7° |
| C26 | C27 | C28 | 105.4° | 105.4° |
| C26 | C27 | H44 | 110.5° | 110.3° |
| C26 | C27 | H45 | 110.4° | 110.2° |
| C30 | C26 | H43 | 106.1° | 110.4° |
| C26 | C30 | O9 | 121.8° | 119.7° |
| C26 | C30 | N1 | 116.6° | 120.6° |
| C28 | C27 | H44 | 110.5° | 110.3° |
| C28 | C27 | H45 | 110.5° | 110.3° |
| C27 | C28 | C29 | 104.7° | 106.2° |
| C27 | C28 | H46 | 110.6° | 110.1° |
| C27 | C28 | H47 | 110.7° | 110.2° |
| H44 | C27 | H45 | 109.5° | 110.3° |
| C29 | C28 | H46 | 110.7° | 110.1° |
| C29 | C28 | H47 | 110.7° | 110.1° |
| C28 | C29 | H48 | 110.8° | 109.7° |
| C28 | C29 | H49 | 110.8° | 109.7° |
| H46 | C28 | H47 | 109.5° | 110.1° |
| H48 | C29 | H49 | 109.5° | 109.7° |
| O9 | C30 | N1 | 121.6° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | C30 | 179.8° | 179.8° |
| N1 | C1 | C2 | C3 | 119.6° | 118.0° |
| N1 | C1 | C2 | H1 | 121.3° | 121.4° |
| N1 | C1 | C3 | H1 | 118.3° | 119.7° |
| N1 | C1 | C2 | O1 | 164.0° | 67.1° |
| N1 | C1 | C3 | C4 | 14.4° | 20.1° |
| N1 | C1 | C3 | H2 | 133.8° | 139.1° |
| N1 | C1 | C3 | H3 | 105.1° | 98.8° |
| C1 | N1 | C5 | C4 | 5.5° | 8.1° |
| C1 | N1 | C5 | H6 | 125.2° | 127.9° |
| C1 | N1 | C5 | H7 | 114.2° | 111.7° |
| C1 | N1 | C30 | C26 | 179.5° | 179.7° |
| C1 | N1 | C30 | O9 | 2.3° | 0.0° |
| N1 | C1 | C2 | N2 | 12.9° | 112.8° |
| C5 | N1 | C1 | C2 | 109.3° | 101.3° |
| C5 | N1 | C1 | C3 | 12.4° | 17.8° |
| C5 | N1 | C1 | H1 | 130.0° | 137.3° |
| N1 | C5 | C4 | C3 | 3.8° | 4.7° |
| N1 | C5 | C4 | H6 | 119.7° | 119.8° |
| N1 | C5 | C4 | H7 | 119.7° | 119.8° |
| N1 | C5 | C4 | H4 | 115.9° | 114.4° |
| N1 | C5 | C4 | H5 | 123.4° | 123.8° |
| N1 | C5 | H6 | H7 | 120.8° | 120.5° |
| C5 | N1 | C30 | C26 | 0.3° | 0.6° |
| C5 | N1 | C30 | O9 | 177.5° | 179.7° |
| C2 | C1 | C3 | H1 | 119.0° | 120.9° |
| C1 | C2 | O1 | N2 | 176.7° | 179.9° |
| C2 | C1 | C3 | C4 | 108.3° | 99.3° |
| C2 | C1 | C3 | H2 | 11.1° | 19.7° |
| C2 | C1 | C3 | H3 | 132.2° | 141.8° |
| C1 | C2 | N2 | C6 | 178.5° | 4.2° |
| C1 | C2 | N2 | H8 | 1.6° | 175.7° |
| C2 | C1 | N1 | C30 | 70.5° | 78.9° |
| C3 | C1 | C2 | O1 | 76.5° | 50.8° |
| C1 | C3 | C4 | H2 | 119.5° | 118.9° |
| C1 | C3 | C4 | H3 | 119.5° | 118.9° |
| C1 | C3 | H2 | H3 | 121.5° | 122.1° |
| C1 | C3 | C4 | C5 | 11.0° | 14.9° |
| C1 | C3 | C4 | H4 | 108.6° | 104.2° |
| C1 | C3 | C4 | H5 | 130.6° | 134.0° |
| C3 | C1 | N1 | C30 | 167.8° | 162.0° |
| C3 | C1 | C2 | N2 | 106.6° | 129.3° |
| H1 | C1 | C2 | O1 | 42.6° | 171.5° |
| H1 | C1 | C3 | C4 | 132.7° | 139.9° |
| H1 | C1 | C3 | H2 | 107.9° | 101.2° |
| H1 | C1 | C3 | H3 | 13.2° | 20.9° |
| H1 | C1 | N1 | C30 | 50.2° | 42.5° |
| H1 | C1 | C2 | N2 | 134.3° | 8.7° |
| O1 | C2 | N2 | C6 | 4.7° | 175.7° |
| O1 | C2 | N2 | H8 | 175.3° | 4.5° |
| C4 | C3 | H2 | H3 | 121.4° | 122.3° |
| C3 | C4 | C5 | H4 | 119.6° | 119.1° |
| C3 | C4 | C5 | H5 | 119.6° | 119.1° |
| C3 | C4 | H4 | H5 | 121.1° | 121.8° |
| C3 | C4 | C5 | H6 | 116.0° | 115.1° |
| C3 | C4 | C5 | H7 | 123.5° | 124.6° |
| H2 | C3 | C4 | C5 | 130.5° | 133.8° |
| H2 | C3 | C4 | H4 | 10.9° | 14.7° |
| H2 | C3 | C4 | H5 | 109.9° | 107.1° |
| H3 | C3 | C4 | C5 | 108.5° | 104.0° |
| H3 | C3 | C4 | H4 | 131.9° | 136.9° |
| H3 | C3 | C4 | H5 | 11.1° | 15.1° |
| C5 | C4 | H4 | H5 | 121.2° | 121.8° |
| C4 | C5 | H6 | H7 | 120.8° | 120.4° |
| C4 | C5 | N1 | C30 | 174.7° | 171.7° |
| H4 | C4 | C5 | H6 | 124.4° | 125.8° |
| H4 | C4 | C5 | H7 | 3.8° | 5.5° |
| H5 | C4 | C5 | H6 | 3.7° | 4.0° |
| H5 | C4 | C5 | H7 | 116.9° | 116.4° |
| H6 | C5 | N1 | C30 | 55.0° | 51.8° |
| H7 | C5 | N1 | C30 | 65.6° | 68.5° |
| C6 | N2 | H8 | C2 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 126.7° | 119.7° |
| N2 | C6 | C7 | H9 | 118.1° | 119.6° |
| N2 | C6 | C8 | H9 | 115.6° | 120.5° |
| N2 | C6 | C7 | O2 | 11.0° | 62.6° |
| N2 | C6 | C8 | C9 | 41.8° | 65.0° |
| N2 | C6 | C8 | H10 | 78.3° | 55.0° |
| N2 | C6 | C8 | H11 | 162.0° | 175.0° |
| N2 | C6 | C7 | N4 | 167.0° | 117.4° |
| H8 | N2 | C6 | C7 | 81.9° | 42.2° |
| H8 | N2 | C6 | C8 | 45.6° | 77.5° |
| H8 | N2 | C6 | H9 | 160.5° | 161.9° |
| C7 | C6 | C8 | H9 | 115.1° | 120.5° |
| C6 | C7 | O2 | N4 | 177.9° | 180.0° |
| C7 | C6 | C8 | C9 | 171.1° | 176.0° |
| C7 | C6 | C8 | H10 | 51.0° | 64.0° |
| C7 | C6 | C8 | H11 | 68.8° | 56.0° |
| C6 | C7 | N4 | C12 | 171.5° | 177.9° |
| C6 | C7 | N4 | H21 | 8.5° | 2.2° |
| C7 | C6 | N2 | C2 | 98.1° | 137.9° |
| C8 | C6 | C7 | O2 | 115.7° | 177.7° |
| C6 | C8 | C9 | H10 | 120.1° | 120.0° |
| C6 | C8 | C9 | H11 | 120.1° | 120.0° |
| C6 | C8 | H10 | H11 | 119.6° | 120.0° |
| C6 | C8 | C9 | C10 | 141.6° | 180.0° |
| C6 | C8 | C9 | H12 | 21.0° | 60.0° |
| C6 | C8 | C9 | H13 | 97.7° | 60.0° |
| C8 | C6 | N2 | C2 | 134.4° | 102.4° |
| C8 | C6 | C7 | N4 | 66.2° | 2.3° |
| H9 | C6 | C7 | O2 | 129.2° | 57.1° |
| H9 | C6 | C8 | C9 | 73.7° | 55.5° |
| H9 | C6 | C8 | H10 | 166.2° | 175.5° |
| H9 | C6 | C8 | H11 | 46.4° | 64.5° |
| H9 | C6 | N2 | C2 | 19.5° | 18.3° |
| H9 | C6 | C7 | N4 | 48.9° | 122.9° |
| O2 | C7 | N4 | C12 | 6.5° | 2.1° |
| O2 | C7 | N4 | H21 | 173.5° | 177.9° |
| C9 | C8 | H10 | H11 | 119.6° | 120.0° |
| C8 | C9 | C10 | H12 | 120.6° | 120.0° |
| C8 | C9 | C10 | H13 | 120.6° | 120.0° |
| C8 | C9 | H12 | H13 | 118.1° | 120.0° |
| C8 | C9 | C10 | C11 | 174.1° | 180.0° |
| C8 | C9 | C10 | H14 | 65.6° | 60.0° |
| C8 | C9 | C10 | H15 | 53.8° | 60.1° |
| H10 | C8 | C9 | C10 | 98.2° | 60.0° |
| H10 | C8 | C9 | H12 | 141.1° | 180.0° |
| H10 | C8 | C9 | H13 | 22.4° | 60.0° |
| H11 | C8 | C9 | C10 | 21.5° | 60.0° |
| H11 | C8 | C9 | H12 | 99.1° | 60.0° |
| H11 | C8 | C9 | H13 | 142.2° | 180.0° |
| C10 | C9 | H12 | H13 | 118.1° | 120.0° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | C11 | H15 | 120.4° | 120.0° |
| C9 | C10 | H14 | H15 | 119.0° | 120.0° |
| C9 | C10 | C11 | N3 | 139.5° | 179.9° |
| C9 | C10 | C11 | H16 | 99.8° | 59.9° |
| C9 | C10 | C11 | H17 | 18.9° | 60.0° |
| H12 | C9 | C10 | C11 | 53.5° | 60.0° |
| H12 | C9 | C10 | H14 | 173.8° | 180.0° |
| H12 | C9 | C10 | H15 | 66.9° | 60.0° |
| H13 | C9 | C10 | C11 | 65.3° | 60.0° |
| H13 | C9 | C10 | H14 | 55.1° | 60.0° |
| H13 | C9 | C10 | H15 | 174.4° | 180.0° |
| C11 | C10 | H14 | H15 | 119.0° | 119.9° |
| C10 | C11 | N3 | H16 | 120.6° | 120.0° |
| C10 | C11 | N3 | H17 | 120.6° | 120.0° |
| C10 | C11 | H16 | H17 | 118.0° | 120.0° |
| C10 | C11 | N3 | H18 | 180.0° | 60.0° |
| C10 | C11 | N3 | H19 | 60.0° | 180.0° |
| C10 | C11 | N3 | H20 | 60.0° | 60.1° |
| H14 | C10 | C11 | N3 | 19.2° | 60.0° |
| H14 | C10 | C11 | H16 | 139.9° | 180.0° |
| H14 | C10 | C11 | H17 | 101.4° | 60.0° |
| H15 | C10 | C11 | N3 | 100.1° | 60.0° |
| H15 | C10 | C11 | H16 | 20.5° | 60.0° |
| H15 | C10 | C11 | H17 | 139.3° | 180.0° |
| N3 | C11 | H16 | H17 | 118.1° | 120.1° |
| C11 | N3 | H18 | H19 | 120.0° | 120.1° |
| C11 | N3 | H18 | H20 | 120.0° | 120.0° |
| C11 | N3 | H19 | H20 | 120.0° | 119.9° |
| H16 | C11 | N3 | H18 | 59.4° | 60.0° |
| H16 | C11 | N3 | H19 | 179.4° | 60.1° |
| H16 | C11 | N3 | H20 | 60.6° | 180.0° |
| H17 | C11 | N3 | H18 | 59.4° | 180.0° |
| H17 | C11 | N3 | H19 | 60.6° | 60.0° |
| H17 | C11 | N3 | H20 | 179.4° | 59.9° |
| H18 | N3 | H19 | H20 | 120.0° | 120.0° |
| C12 | N4 | H21 | C7 | 180.0° | 180.0° |
| N4 | C12 | C13 | C14 | 126.8° | 119.8° |
| N4 | C12 | C13 | H22 | 118.4° | 119.7° |
| N4 | C12 | C14 | H22 | 116.5° | 120.4° |
| N4 | C12 | C13 | O3 | 145.7° | 66.9° |
| N4 | C12 | C14 | C15 | 155.7° | 54.0° |
| N4 | C12 | C14 | C16 | 80.2° | 174.0° |
| N4 | C12 | C14 | H23 | 38.4° | 66.0° |
| N4 | C12 | C13 | N5 | 36.6° | 113.2° |
| H21 | N4 | C12 | C13 | 125.5° | 118.5° |
| H21 | N4 | C12 | C14 | 0.5° | 121.7° |
| H21 | N4 | C12 | H22 | 116.4° | 1.2° |
| C13 | C12 | C14 | H22 | 115.0° | 120.3° |
| C12 | C13 | O3 | N5 | 177.5° | 179.9° |
| C13 | C12 | C14 | C15 | 75.8° | 173.2° |
| C13 | C12 | C14 | C16 | 48.3° | 66.8° |
| C13 | C12 | C14 | H23 | 167.0° | 53.2° |
| C12 | C13 | N5 | C18 | 177.6° | 179.7° |
| C12 | C13 | N5 | H32 | 2.3° | 0.3° |
| C13 | C12 | N4 | C7 | 54.5° | 61.5° |
| C14 | C12 | C13 | O3 | 87.5° | 173.3° |
| C12 | C14 | C15 | C16 | 125.7° | 120.0° |
| C12 | C14 | C15 | H23 | 116.9° | 120.0° |
| C12 | C14 | C16 | H23 | 118.3° | 120.0° |
| C12 | C14 | C15 | C17 | 151.6° | 175.0° |
| C12 | C14 | C15 | H24 | 87.8° | 65.0° |
| C12 | C14 | C15 | H25 | 30.9° | 55.0° |
| C12 | C14 | C16 | H26 | 180.0° | 67.2° |
| C12 | C14 | C16 | H27 | 60.0° | 172.7° |
| C12 | C14 | C16 | H28 | 60.0° | 52.8° |
| C14 | C12 | N4 | C7 | 179.5° | 58.3° |
| C14 | C12 | C13 | N5 | 90.2° | 6.6° |
| H22 | C12 | C13 | O3 | 27.3° | 52.9° |
| H22 | C12 | C14 | C15 | 39.2° | 66.4° |
| H22 | C12 | C14 | C16 | 163.4° | 53.5° |
| H22 | C12 | C14 | H23 | 78.0° | 173.5° |
| H22 | C12 | N4 | C7 | 63.6° | 178.8° |
| H22 | C12 | C13 | N5 | 155.0° | 127.1° |
| O3 | C13 | N5 | C18 | 0.0° | 0.2° |
| O3 | C13 | N5 | H32 | 179.9° | 179.7° |
| C15 | C14 | C16 | H23 | 117.3° | 120.0° |
| C14 | C15 | C17 | H24 | 120.7° | 120.0° |
| C14 | C15 | C17 | H25 | 120.7° | 120.0° |
| C14 | C15 | H24 | H25 | 118.0° | 120.0° |
| C15 | C14 | C16 | H26 | 55.7° | 52.8° |
| C15 | C14 | C16 | H27 | 175.7° | 67.3° |
| C15 | C14 | C16 | H28 | 64.4° | 172.8° |
| C14 | C15 | C17 | H29 | 180.0° | 180.0° |
| C14 | C15 | C17 | H30 | 60.0° | 60.0° |
| C14 | C15 | C17 | H31 | 60.0° | 60.1° |
| C16 | C14 | C15 | C17 | 82.7° | 65.0° |
| C16 | C14 | C15 | H24 | 37.9° | 55.0° |
| C16 | C14 | C15 | H25 | 156.6° | 175.0° |
| C14 | C16 | H26 | H27 | 120.0° | 120.0° |
| C14 | C16 | H26 | H28 | 120.0° | 120.0° |
| C14 | C16 | H27 | H28 | 120.0° | 120.0° |
| H23 | C14 | C15 | C17 | 34.7° | 54.9° |
| H23 | C14 | C15 | H24 | 155.3° | 175.0° |
| H23 | C14 | C15 | H25 | 86.0° | 65.0° |
| H23 | C14 | C16 | H26 | 61.7° | 172.8° |
| H23 | C14 | C16 | H27 | 58.3° | 52.7° |
| H23 | C14 | C16 | H28 | 178.3° | 67.2° |
| C17 | C15 | H24 | H25 | 117.9° | 120.0° |
| C15 | C17 | H29 | H30 | 120.0° | 120.0° |
| C15 | C17 | H29 | H31 | 120.0° | 120.0° |
| C15 | C17 | H30 | H31 | 120.0° | 120.0° |
| H24 | C15 | C17 | H29 | 59.3° | 60.0° |
| H24 | C15 | C17 | H30 | 179.4° | 179.9° |
| H24 | C15 | C17 | H31 | 60.7° | 60.0° |
| H25 | C15 | C17 | H29 | 59.3° | 60.0° |
| H25 | C15 | C17 | H30 | 60.7° | 60.0° |
| H25 | C15 | C17 | H31 | 179.3° | 180.0° |
| H26 | C16 | H27 | H28 | 120.0° | 120.0° |
| H29 | C17 | H30 | H31 | 120.0° | 120.0° |
| C18 | N5 | H32 | C13 | 180.0° | 179.9° |
| N5 | C18 | C19 | C20 | 124.9° | 119.7° |
| N5 | C18 | C19 | H33 | 119.9° | 119.8° |
| N5 | C18 | C20 | H33 | 116.4° | 120.5° |
| N5 | C18 | C19 | O4 | 177.9° | 70.6° |
| N5 | C18 | C20 | C21 | 50.3° | 65.0° |
| N5 | C18 | C20 | H34 | 170.8° | 55.0° |
| N5 | C18 | C20 | H35 | 70.2° | 175.0° |
| N5 | C18 | C19 | N6 | 2.8° | 109.3° |
| H32 | N5 | C18 | C19 | 77.0° | 54.0° |
| H32 | N5 | C18 | C20 | 47.9° | 65.7° |
| H32 | N5 | C18 | H33 | 163.7° | 173.8° |
| C19 | C18 | C20 | H33 | 115.1° | 120.4° |
| C18 | C19 | O4 | N6 | 179.3° | 179.9° |
| C19 | C18 | C20 | C21 | 78.2° | 175.9° |
| C19 | C18 | C20 | H34 | 42.3° | 64.1° |
| C19 | C18 | C20 | H35 | 161.3° | 55.9° |
| C18 | C19 | N6 | C22 | 177.8° | 176.8° |
| C18 | C19 | N6 | H37 | 2.3° | 3.3° |
| C19 | C18 | N5 | C13 | 103.0° | 125.9° |
| C20 | C18 | C19 | O4 | 57.2° | 49.0° |
| C18 | C20 | C21 | H34 | 120.6° | 120.0° |
| C18 | C20 | C21 | H35 | 120.5° | 120.0° |
| C18 | C20 | H34 | H35 | 118.3° | 120.0° |
| C18 | C20 | C21 | O5 | 1.4° | 0.1° |
| C18 | C20 | C21 | O6 | 178.0° | 179.9° |
| C20 | C18 | N5 | C13 | 132.1° | 114.4° |
| C20 | C18 | C19 | N6 | 122.1° | 131.0° |
| H33 | C18 | C19 | O4 | 58.0° | 169.5° |
| H33 | C18 | C20 | C21 | 166.7° | 55.5° |
| H33 | C18 | C20 | H34 | 72.8° | 175.5° |
| H33 | C18 | C20 | H35 | 46.2° | 64.5° |
| H33 | C18 | N5 | C13 | 16.3° | 6.2° |
| H33 | C18 | C19 | N6 | 122.7° | 10.5° |
| O4 | C19 | N6 | C22 | 1.5° | 3.2° |
| O4 | C19 | N6 | H37 | 178.5° | 176.8° |
| C21 | C20 | H34 | H35 | 118.3° | 120.0° |
| C20 | C21 | O5 | O6 | 179.4° | 179.9° |
| C20 | C21 | O6 | H36 | 179.4° | 180.0° |
| H34 | C20 | C21 | O5 | 122.0° | 120.1° |
| H34 | C20 | C21 | O6 | 57.5° | 60.1° |
| H35 | C20 | C21 | O5 | 119.1° | 120.0° |
| H35 | C20 | C21 | O6 | 61.5° | 59.9° |
| O5 | C21 | O6 | H36 | 0.0° | 0.2° |
| C22 | N6 | H37 | C19 | 180.0° | 179.9° |
| N6 | C22 | C23 | C24 | 121.1° | 119.6° |
| N6 | C22 | C23 | H38 | 120.7° | 119.6° |
| N6 | C22 | C24 | H38 | 119.0° | 120.8° |
| N6 | C22 | C23 | O7 | 42.0° | 45.5° |
| N6 | C22 | C24 | C25 | 165.3° | 155.9° |
| N6 | C22 | C24 | H39 | 75.0° | 35.9° |
| N6 | C22 | C24 | H40 | 45.5° | 84.1° |
| N6 | C22 | C23 | N8 | 139.0° | 134.5° |
| H37 | N6 | C22 | C23 | 2.7° | 90.5° |
| H37 | N6 | C22 | C24 | 124.3° | 149.9° |
| H37 | N6 | C22 | H38 | 117.5° | 29.1° |
| C23 | C22 | C24 | H38 | 118.5° | 120.8° |
| C22 | C23 | O7 | N8 | 179.0° | 180.0° |
| C23 | C22 | C24 | C25 | 42.7° | 85.6° |
| C23 | C22 | C24 | H39 | 162.5° | 154.4° |
| C23 | C22 | C24 | H40 | 77.0° | 34.4° |
| C22 | C23 | N8 | C26 | 179.1° | 173.3° |
| C22 | C23 | N8 | C29 | 2.5° | 6.6° |
| C23 | C22 | N6 | C19 | 177.3° | 89.6° |
| C24 | C22 | C23 | O7 | 79.0° | 74.2° |
| C22 | C24 | C25 | H39 | 119.8° | 120.0° |
| C22 | C24 | C25 | H40 | 119.8° | 120.0° |
| C22 | C24 | H39 | H40 | 120.7° | 120.0° |
| C22 | C24 | C25 | O8 | 30.9° | 8.3° |
| C22 | C24 | C25 | N7 | 147.7° | 171.7° |
| C24 | C22 | N6 | C19 | 55.7° | 30.0° |
| C24 | C22 | C23 | N8 | 99.9° | 105.9° |
| H38 | C22 | C23 | O7 | 162.7° | 165.0° |
| H38 | C22 | C24 | C25 | 75.8° | 35.1° |
| H38 | C22 | C24 | H39 | 44.0° | 84.9° |
| H38 | C22 | C24 | H40 | 164.5° | 155.1° |
| H38 | C22 | N6 | C19 | 62.5° | 150.8° |
| H38 | C22 | C23 | N8 | 18.3° | 14.9° |
| O7 | C23 | N8 | C26 | 0.1° | 6.7° |
| O7 | C23 | N8 | C29 | 178.4° | 173.4° |
| C25 | C24 | H39 | H40 | 120.7° | 120.0° |
| C24 | C25 | O8 | N7 | 178.7° | 180.0° |
| C24 | C25 | N7 | H41 | 178.6° | 0.0° |
| C24 | C25 | N7 | H42 | 1.4° | 179.9° |
| H39 | C24 | C25 | O8 | 88.9° | 111.7° |
| H39 | C24 | C25 | N7 | 92.5° | 68.3° |
| H40 | C24 | C25 | O8 | 150.6° | 128.4° |
| H40 | C24 | C25 | N7 | 28.0° | 51.7° |
| O8 | C25 | N7 | H41 | 0.0° | 180.0° |
| O8 | C25 | N7 | H42 | 180.0° | 0.0° |
| C25 | N7 | H41 | H42 | 180.0° | 179.9° |
| C26 | N8 | C29 | C23 | 178.5° | 179.9° |
| N8 | C26 | C27 | C30 | 125.6° | 118.8° |
| N8 | C26 | C27 | H43 | 113.8° | 119.7° |
| N8 | C26 | C30 | H43 | 116.0° | 121.2° |
| N8 | C26 | C27 | C28 | 4.9° | 17.6° |
| N8 | C26 | C27 | H44 | 124.3° | 136.6° |
| N8 | C26 | C27 | H45 | 114.5° | 101.4° |
| C26 | N8 | C29 | C28 | 30.1° | 13.2° |
| C26 | N8 | C29 | H48 | 89.1° | 132.8° |
| C26 | N8 | C29 | H49 | 149.2° | 106.5° |
| N8 | C26 | C30 | O9 | 38.2° | 8.7° |
| N8 | C26 | C30 | N1 | 138.9° | 171.5° |
| C29 | N8 | C26 | C27 | 15.8° | 19.3° |
| C29 | N8 | C26 | C30 | 116.0° | 138.4° |
| C29 | N8 | C26 | H43 | 128.8° | 100.2° |
| N8 | C29 | C28 | C27 | 31.9° | 1.8° |
| N8 | C29 | C28 | H48 | 119.2° | 119.8° |
| N8 | C29 | C28 | H49 | 119.2° | 119.7° |
| N8 | C29 | C28 | H46 | 87.3° | 121.0° |
| N8 | C29 | C28 | H47 | 151.2° | 117.5° |
| N8 | C29 | H48 | H49 | 122.5° | 120.7° |
| C27 | C26 | C30 | H43 | 120.6° | 121.1° |
| C26 | C27 | C28 | H44 | 119.4° | 119.0° |
| C26 | C27 | C28 | H45 | 119.3° | 118.9° |
| C26 | C27 | H44 | H45 | 121.8° | 122.0° |
| C26 | C27 | C28 | C29 | 22.5° | 9.5° |
| C26 | C27 | C28 | H46 | 96.7° | 109.6° |
| C26 | C27 | C28 | H47 | 141.8° | 128.7° |
| C27 | C26 | C30 | O9 | 85.2° | 126.5° |
| C27 | C26 | C30 | N1 | 97.6° | 53.7° |
| C27 | C26 | N8 | C23 | 165.6° | 160.6° |
| C30 | C26 | C27 | C28 | 130.5° | 136.4° |
| C30 | C26 | C27 | H44 | 110.1° | 104.6° |
| C30 | C26 | C27 | H45 | 11.1° | 17.5° |
| C26 | C30 | O9 | N1 | 177.1° | 179.8° |
| C30 | C26 | N8 | C23 | 62.7° | 41.5° |
| H43 | C26 | C27 | C28 | 108.9° | 102.1° |
| H43 | C26 | C27 | H44 | 10.4° | 16.9° |
| H43 | C26 | C27 | H45 | 131.7° | 138.9° |
| H43 | C26 | C30 | O9 | 154.2° | 112.4° |
| H43 | C26 | C30 | N1 | 23.0° | 67.3° |
| H43 | C26 | N8 | C23 | 52.5° | 79.9° |
| C28 | C27 | H44 | H45 | 121.9° | 122.1° |
| C27 | C28 | C29 | H46 | 119.2° | 119.2° |
| C27 | C28 | C29 | H47 | 119.3° | 119.3° |
| C27 | C28 | H46 | H47 | 122.2° | 121.7° |
| C27 | C28 | C29 | H48 | 87.2° | 121.5° |
| C27 | C28 | C29 | H49 | 151.1° | 117.9° |
| H44 | C27 | C28 | C29 | 141.9° | 128.5° |
| H44 | C27 | C28 | H46 | 22.6° | 9.3° |
| H44 | C27 | C28 | H47 | 98.9° | 112.3° |
| H45 | C27 | C28 | C29 | 96.9° | 109.4° |
| H45 | C27 | C28 | H46 | 143.9° | 131.4° |
| H45 | C27 | C28 | H47 | 22.4° | 9.8° |
| C29 | C28 | H46 | H47 | 122.2° | 121.6° |
| C28 | C29 | H48 | H49 | 122.4° | 120.6° |
| C28 | C29 | N8 | C23 | 151.5° | 166.7° |
| H46 | C28 | C29 | H48 | 153.5° | 119.3° |
| H46 | C28 | C29 | H49 | 31.9° | 1.3° |
| H47 | C28 | C29 | H48 | 32.0° | 2.3° |
| H47 | C28 | C29 | H49 | 89.6° | 122.8° |
| H48 | C29 | N8 | C23 | 89.4° | 47.1° |
| H49 | C29 | N8 | C23 | 32.3° | 73.6° |
