PRD_001213
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.43Å | |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| C1 | C2 | sing | 1.50Å | 1.53Å | |
| C1 | C3 | sing | 1.54Å | 1.49Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.54Å | 1.49Å | |
| 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 | 1.47Å | 1.43Å | |
| N2 | H8 | sing | 0.98Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| 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 | 1.44Å | |
| 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 | 1.45Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.50Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H22 | sing | 1.10Å | 1.10Å | |
| C13 | O3 | doub | 1.22Å | 1.20Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| 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 | 1.44Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.47Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | O4 | doub | 1.21Å | 1.20Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.24Å | |
| C21 | O6 | sing | 1.34Å | 1.26Å | |
| O6 | H36 | sing | 0.97Å | 0.95Å | |
| N6 | C22 | sing | 1.48Å | 1.51Å | |
| N6 | H37 | sing | 0.98Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C22 | C24 | sing | 1.53Å | 1.61Å | |
| C22 | H38 | sing | 1.10Å | 1.10Å | |
| C23 | O7 | doub | 1.22Å | 1.23Å | |
| C24 | C25 | sing | 1.51Å | 1.49Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | O8 | doub | 1.21Å | 1.26Å | |
| 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 | 1.47Å | |
| N8 | H43 | sing | 0.98Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.57Å | |
| C26 | C30 | sing | 1.50Å | 1.52Å | |
| C26 | H44 | sing | 1.10Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.51Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | O9 | doub | 1.21Å | 1.23Å | |
| N1 | C30 | sing | 1.35Å | 1.45Å | |
| C2 | N2 | sing | 1.35Å | 1.47Å | |
| C7 | N4 | sing | 1.37Å | 1.39Å | |
| C13 | N5 | sing | 1.36Å | 1.43Å | |
| C19 | N6 | sing | 1.37Å | 1.40Å | |
| C23 | N8 | sing | 1.36Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 108.7° | 109.0° |
| N1 | C1 | C2 | 111.5° | 113.0° |
| N1 | C1 | C3 | 109.6° | 108.9° |
| N1 | C1 | H1 | 110.6° | 108.9° |
| C1 | N1 | C30 | 126.8° | 127.9° |
| N1 | C5 | C4 | 107.2° | 108.6° |
| N1 | C5 | H6 | 110.1° | 109.7° |
| N1 | C5 | H7 | 110.0° | 109.7° |
| C5 | N1 | C30 | 124.5° | 123.1° |
| C2 | C1 | C3 | 106.0° | 109.2° |
| C2 | C1 | H1 | 109.3° | 108.8° |
| C1 | C2 | O1 | 121.1° | 118.4° |
| C1 | C2 | N2 | 114.8° | 120.7° |
| C3 | C1 | H1 | 109.8° | 107.9° |
| C1 | C3 | C4 | 104.7° | 106.1° |
| C1 | C3 | H2 | 110.6° | 111.0° |
| C1 | C3 | H3 | 110.6° | 110.3° |
| O1 | C2 | N2 | 124.1° | 120.9° |
| C4 | C3 | H2 | 110.7° | 109.6° |
| C4 | C3 | H3 | 110.7° | 110.1° |
| C3 | C4 | C5 | 108.0° | 105.3° |
| C3 | C4 | H4 | 109.8° | 110.4° |
| C3 | C4 | H5 | 109.8° | 110.0° |
| H2 | C3 | H3 | 109.5° | 109.7° |
| C5 | C4 | H4 | 109.8° | 110.5° |
| C5 | C4 | H5 | 109.8° | 110.4° |
| C4 | C5 | H6 | 110.0° | 109.5° |
| C4 | C5 | H7 | 110.0° | 109.5° |
| H4 | C4 | H5 | 109.4° | 110.1° |
| H6 | C5 | H7 | 109.5° | 109.8° |
| C6 | N2 | H8 | 119.8° | 120.8° |
| N2 | C6 | C7 | 107.5° | 109.6° |
| N2 | C6 | C8 | 114.5° | 110.5° |
| N2 | C6 | H9 | 109.9° | 110.3° |
| C6 | N2 | C2 | 120.3° | 118.5° |
| H8 | N2 | C2 | 119.9° | 120.7° |
| C7 | C6 | C8 | 107.6° | 107.3° |
| C7 | C6 | H9 | 108.4° | 109.5° |
| C6 | C7 | O2 | 123.7° | 119.4° |
| C6 | C7 | N4 | 115.5° | 118.1° |
| C8 | C6 | H9 | 108.7° | 109.6° |
| C6 | C8 | C9 | 116.5° | 109.5° |
| C6 | C8 | H10 | 107.7° | 109.5° |
| C6 | C8 | H11 | 107.7° | 109.4° |
| O2 | C7 | N4 | 120.9° | 122.5° |
| C9 | C8 | H10 | 107.7° | 109.5° |
| C9 | C8 | H11 | 107.7° | 109.5° |
| C8 | C9 | C10 | 106.9° | 109.5° |
| C8 | C9 | H12 | 110.1° | 109.5° |
| C8 | C9 | H13 | 110.1° | 109.4° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| C10 | C9 | H12 | 110.1° | 109.5° |
| C10 | C9 | H13 | 110.1° | 109.4° |
| C9 | C10 | C11 | 114.0° | 109.5° |
| C9 | C10 | H14 | 108.3° | 109.5° |
| C9 | C10 | H15 | 108.4° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| C11 | C10 | H14 | 108.3° | 109.5° |
| C11 | C10 | H15 | 108.3° | 109.4° |
| C10 | C11 | N3 | 105.1° | 109.5° |
| C10 | C11 | H16 | 110.5° | 109.5° |
| C10 | C11 | H17 | 110.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| N3 | C11 | H16 | 110.6° | 109.5° |
| N3 | C11 | H17 | 110.6° | 109.5° |
| C11 | N3 | H18 | 109.5° | 109.4° |
| C11 | N3 | H19 | 109.5° | 109.5° |
| C11 | N3 | H20 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| H18 | N3 | H19 | 109.5° | 109.5° |
| H18 | N3 | H20 | 109.4° | 109.5° |
| H19 | N3 | H20 | 109.5° | 109.5° |
| C12 | N4 | H21 | 118.6° | 121.5° |
| N4 | C12 | C13 | 116.2° | 110.2° |
| N4 | C12 | C14 | 104.3° | 109.1° |
| N4 | C12 | H22 | 109.6° | 108.4° |
| C12 | N4 | C7 | 122.8° | 116.3° |
| H21 | N4 | C7 | 118.6° | 122.2° |
| C13 | C12 | C14 | 109.5° | 111.4° |
| C13 | C12 | H22 | 108.5° | 108.9° |
| C12 | C13 | O3 | 126.9° | 118.9° |
| C12 | C13 | N5 | 112.0° | 122.3° |
| C14 | C12 | H22 | 108.6° | 108.8° |
| C12 | C14 | C15 | 109.6° | 109.5° |
| C12 | C14 | H23 | 109.5° | 109.5° |
| C12 | C14 | H24 | 109.4° | 109.5° |
| O3 | C13 | N5 | 121.1° | 118.8° |
| C15 | C14 | H23 | 109.4° | 109.5° |
| C15 | C14 | H24 | 109.4° | 109.4° |
| C14 | C15 | C16 | 104.9° | 109.5° |
| C14 | C15 | H25 | 110.6° | 109.5° |
| C14 | C15 | H26 | 110.6° | 109.4° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| C16 | C15 | H25 | 110.6° | 109.5° |
| C16 | C15 | H26 | 110.6° | 109.5° |
| C15 | C16 | C17 | 108.0° | 109.5° |
| C15 | C16 | H27 | 109.8° | 109.5° |
| C15 | C16 | H28 | 109.8° | 109.5° |
| H25 | C15 | H26 | 109.5° | 109.4° |
| C17 | C16 | H27 | 109.9° | 109.5° |
| C17 | C16 | H28 | 109.8° | 109.5° |
| C16 | C17 | H29 | 109.5° | 109.4° |
| C16 | C17 | H30 | 109.4° | 109.5° |
| C16 | C17 | H31 | 109.4° | 109.5° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| H29 | C17 | H30 | 109.5° | 109.5° |
| H29 | C17 | H31 | 109.5° | 109.5° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| C18 | N5 | H32 | 119.6° | 119.4° |
| N5 | C18 | C19 | 116.4° | 108.5° |
| N5 | C18 | C20 | 108.5° | 109.0° |
| N5 | C18 | H33 | 109.0° | 109.9° |
| C18 | N5 | C13 | 120.8° | 116.5° |
| H32 | N5 | C13 | 119.6° | 124.1° |
| C19 | C18 | C20 | 106.3° | 109.3° |
| C19 | C18 | H33 | 108.5° | 110.2° |
| C18 | C19 | O4 | 121.7° | 119.5° |
| C18 | C19 | N6 | 114.8° | 118.4° |
| C20 | C18 | H33 | 107.8° | 109.9° |
| C18 | C20 | C21 | 115.8° | 109.5° |
| C18 | C20 | H34 | 107.9° | 109.5° |
| C18 | C20 | H35 | 107.9° | 109.5° |
| O4 | C19 | N6 | 123.6° | 122.1° |
| C21 | C20 | H34 | 107.9° | 109.5° |
| C21 | C20 | H35 | 107.9° | 109.4° |
| C20 | C21 | O5 | 116.5° | 120.0° |
| C20 | C21 | O6 | 121.6° | 120.0° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| O5 | C21 | O6 | 121.9° | 120.0° |
| C21 | O6 | H36 | 109.5° | 117.1° |
| C22 | N6 | H37 | 119.2° | 121.3° |
| N6 | C22 | C23 | 115.3° | 109.5° |
| N6 | C22 | C24 | 105.4° | 110.0° |
| N6 | C22 | H38 | 106.6° | 108.7° |
| C22 | N6 | C19 | 121.6° | 116.9° |
| H37 | N6 | C19 | 119.2° | 121.8° |
| C23 | C22 | C24 | 117.0° | 111.8° |
| C23 | C22 | H38 | 106.1° | 108.3° |
| C22 | C23 | O7 | 109.4° | 118.8° |
| C22 | C23 | N8 | 123.6° | 120.4° |
| C24 | C22 | H38 | 105.6° | 108.4° |
| C22 | C24 | C25 | 119.8° | 109.5° |
| C22 | C24 | H39 | 106.8° | 109.5° |
| C22 | C24 | H40 | 106.8° | 109.5° |
| O7 | C23 | N8 | 127.0° | 120.7° |
| C25 | C24 | H39 | 106.8° | 109.5° |
| C25 | C24 | H40 | 106.8° | 109.5° |
| C24 | C25 | O8 | 117.9° | 120.0° |
| C24 | C25 | N7 | 116.4° | 120.0° |
| H39 | C24 | H40 | 109.5° | 109.4° |
| O8 | C25 | N7 | 125.7° | 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 | H43 | 123.9° | 118.6° |
| N8 | C26 | C27 | 117.6° | 110.0° |
| N8 | C26 | C30 | 111.3° | 111.4° |
| N8 | C26 | H44 | 104.0° | 107.9° |
| C26 | N8 | C23 | 112.2° | 119.6° |
| H43 | N8 | C23 | 123.9° | 121.8° |
| C27 | C26 | C30 | 115.0° | 110.0° |
| C27 | C26 | H44 | 103.1° | 108.6° |
| C26 | C27 | C28 | 117.4° | 109.4° |
| C26 | C27 | C29 | 109.5° | 109.5° |
| C26 | C27 | H45 | 105.3° | 109.5° |
| C30 | C26 | H44 | 103.6° | 108.9° |
| C26 | C30 | O9 | 125.9° | 120.3° |
| C26 | C30 | N1 | 114.2° | 119.3° |
| C28 | C27 | C29 | 112.2° | 109.5° |
| C28 | C27 | H45 | 105.7° | 109.4° |
| C27 | C28 | H46 | 109.5° | 109.4° |
| C27 | C28 | H47 | 109.5° | 109.5° |
| C27 | C28 | H48 | 109.5° | 109.5° |
| C29 | C27 | H45 | 105.9° | 109.5° |
| C27 | C29 | H49 | 109.5° | 109.5° |
| C27 | C29 | H50 | 109.5° | 109.4° |
| C27 | C29 | H51 | 109.5° | 109.4° |
| H46 | C28 | H47 | 109.5° | 109.5° |
| H46 | C28 | H48 | 109.5° | 109.5° |
| H47 | C28 | H48 | 109.5° | 109.5° |
| H49 | C29 | H50 | 109.5° | 109.6° |
| H49 | C29 | H51 | 109.5° | 109.5° |
| H50 | C29 | H51 | 109.5° | 109.5° |
| O9 | C30 | N1 | 119.8° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | C30 | 179.9° | 179.8° |
| N1 | C1 | C2 | C3 | 119.2° | 121.4° |
| N1 | C1 | C2 | H1 | 122.6° | 121.1° |
| N1 | C1 | C3 | H1 | 121.7° | 118.1° |
| N1 | C1 | C2 | O1 | 175.9° | 118.3° |
| N1 | C1 | C3 | C4 | 8.5° | 4.5° |
| N1 | C1 | C3 | H2 | 127.7° | 123.5° |
| N1 | C1 | C3 | H3 | 110.8° | 114.7° |
| C1 | N1 | C5 | C4 | 12.7° | 12.1° |
| C1 | N1 | C5 | H6 | 132.4° | 107.6° |
| C1 | N1 | C5 | H7 | 106.9° | 131.8° |
| C1 | N1 | C30 | C26 | 179.7° | 163.0° |
| C1 | N1 | C30 | O9 | 3.2° | 18.1° |
| N1 | C1 | C2 | N2 | 6.4° | 64.8° |
| C5 | N1 | C1 | C2 | 103.5° | 126.2° |
| C5 | N1 | C1 | C3 | 13.5° | 4.6° |
| C5 | N1 | C1 | H1 | 134.7° | 112.8° |
| N1 | C5 | C4 | C3 | 7.4° | 14.5° |
| N1 | C5 | C4 | H6 | 119.7° | 119.8° |
| N1 | C5 | C4 | H7 | 119.6° | 119.8° |
| N1 | C5 | C4 | H4 | 127.2° | 104.7° |
| N1 | C5 | C4 | H5 | 112.4° | 133.2° |
| N1 | C5 | H6 | H7 | 121.1° | 120.6° |
| C5 | N1 | C30 | C26 | 0.4° | 16.8° |
| C5 | N1 | C30 | O9 | 177.0° | 162.2° |
| C2 | C1 | C3 | H1 | 117.9° | 118.0° |
| C1 | C2 | O1 | N2 | 177.5° | 176.9° |
| C2 | C1 | C3 | C4 | 112.0° | 119.3° |
| C2 | C1 | C3 | H2 | 7.3° | 0.3° |
| C2 | C1 | C3 | H3 | 128.8° | 121.4° |
| C1 | C2 | N2 | C6 | 179.0° | 165.1° |
| C1 | C2 | N2 | H8 | 1.0° | 16.9° |
| C2 | C1 | N1 | C30 | 76.6° | 54.1° |
| C3 | C1 | C2 | O1 | 64.9° | 3.1° |
| C1 | C3 | C4 | H2 | 119.2° | 119.9° |
| C1 | C3 | C4 | H3 | 119.2° | 119.4° |
| C1 | C3 | H2 | H3 | 122.2° | 122.1° |
| C1 | C3 | C4 | C5 | 0.6° | 11.4° |
| C1 | C3 | C4 | H4 | 119.2° | 108.0° |
| C1 | C3 | C4 | H5 | 120.4° | 130.3° |
| C3 | C1 | N1 | C30 | 166.4° | 175.6° |
| C3 | C1 | C2 | N2 | 112.8° | 173.8° |
| H1 | C1 | C2 | O1 | 53.3° | 120.6° |
| H1 | C1 | C3 | C4 | 130.1° | 122.6° |
| H1 | C1 | C3 | H2 | 110.6° | 118.3° |
| H1 | C1 | C3 | H3 | 10.9° | 3.4° |
| H1 | C1 | N1 | C30 | 45.2° | 67.0° |
| H1 | C1 | C2 | N2 | 129.0° | 56.3° |
| O1 | C2 | N2 | C6 | 1.4° | 18.0° |
| O1 | C2 | N2 | H8 | 178.6° | 159.9° |
| C4 | C3 | H2 | H3 | 122.2° | 121.0° |
| C3 | C4 | C5 | H4 | 119.8° | 119.2° |
| C3 | C4 | C5 | H5 | 119.8° | 118.7° |
| C3 | C4 | H4 | H5 | 120.7° | 121.7° |
| C3 | C4 | C5 | H6 | 127.0° | 105.2° |
| C3 | C4 | C5 | H7 | 112.3° | 134.3° |
| H2 | C3 | C4 | C5 | 119.8° | 131.3° |
| H2 | C3 | C4 | H4 | 0.1° | 12.0° |
| H2 | C3 | C4 | H5 | 120.4° | 109.8° |
| H3 | C3 | C4 | C5 | 118.7° | 108.0° |
| H3 | C3 | C4 | H4 | 121.6° | 132.7° |
| H3 | C3 | C4 | H5 | 1.1° | 11.0° |
| C5 | C4 | H4 | H5 | 120.7° | 122.2° |
| C4 | C5 | H6 | H7 | 121.0° | 120.3° |
| C4 | C5 | N1 | C30 | 167.1° | 168.1° |
| H4 | C4 | C5 | H6 | 113.2° | 135.5° |
| H4 | C4 | C5 | H7 | 7.5° | 15.1° |
| H5 | C4 | C5 | H6 | 7.2° | 13.5° |
| H5 | C4 | C5 | H7 | 127.9° | 107.0° |
| H6 | C5 | N1 | C30 | 47.5° | 72.2° |
| H7 | C5 | N1 | C30 | 73.2° | 48.4° |
| C6 | N2 | H8 | C2 | 180.0° | 177.9° |
| N2 | C6 | C7 | C8 | 123.9° | 120.1° |
| N2 | C6 | C7 | H9 | 118.8° | 121.1° |
| N2 | C6 | C8 | H9 | 123.3° | 121.7° |
| N2 | C6 | C7 | O2 | 14.8° | 63.7° |
| N2 | C6 | C8 | C9 | 44.3° | 174.9° |
| N2 | C6 | C8 | H10 | 76.7° | 54.9° |
| N2 | C6 | C8 | H11 | 165.3° | 65.2° |
| N2 | C6 | C7 | N4 | 166.6° | 116.6° |
| H8 | N2 | C6 | C7 | 80.5° | 17.6° |
| H8 | N2 | C6 | C8 | 39.1° | 135.7° |
| H8 | N2 | C6 | H9 | 161.7° | 103.0° |
| C7 | C6 | C8 | H9 | 117.1° | 118.8° |
| C6 | C7 | O2 | N4 | 178.6° | 179.7° |
| C7 | C6 | C8 | C9 | 163.8° | 65.6° |
| C7 | C6 | C8 | H10 | 42.8° | 174.3° |
| C7 | C6 | C8 | H11 | 75.2° | 54.3° |
| C6 | C7 | N4 | C12 | 177.1° | 173.8° |
| C6 | C7 | N4 | H21 | 2.9° | 6.4° |
| C7 | C6 | N2 | C2 | 99.5° | 164.4° |
| C8 | C6 | C7 | O2 | 109.1° | 56.4° |
| C6 | C8 | C9 | H10 | 121.0° | 120.0° |
| C6 | C8 | C9 | H11 | 121.0° | 119.9° |
| C6 | C8 | H10 | H11 | 116.8° | 120.0° |
| C6 | C8 | C9 | C10 | 67.4° | 176.0° |
| C6 | C8 | C9 | H12 | 52.2° | 55.9° |
| C6 | C8 | C9 | H13 | 173.0° | 64.1° |
| C8 | C6 | N2 | C2 | 141.0° | 46.4° |
| C8 | C6 | C7 | N4 | 69.5° | 123.4° |
| H9 | C6 | C7 | O2 | 133.5° | 175.3° |
| H9 | C6 | C8 | C9 | 79.0° | 53.2° |
| H9 | C6 | C8 | H10 | 159.9° | 66.9° |
| H9 | C6 | C8 | H11 | 42.0° | 173.1° |
| H9 | C6 | N2 | C2 | 18.3° | 75.0° |
| H9 | C6 | C7 | N4 | 47.8° | 4.5° |
| O2 | C7 | N4 | C12 | 4.2° | 5.9° |
| O2 | C7 | N4 | H21 | 175.8° | 173.9° |
| C9 | C8 | H10 | H11 | 116.8° | 120.0° |
| C8 | C9 | C10 | H12 | 119.6° | 120.1° |
| C8 | C9 | C10 | H13 | 119.6° | 119.9° |
| C8 | C9 | H12 | H13 | 121.2° | 120.0° |
| C8 | C9 | C10 | C11 | 165.2° | 180.0° |
| C8 | C9 | C10 | H14 | 44.6° | 60.0° |
| C8 | C9 | C10 | H15 | 74.1° | 60.1° |
| H10 | C8 | C9 | C10 | 171.6° | 64.0° |
| H10 | C8 | C9 | H12 | 68.8° | 175.9° |
| H10 | C8 | C9 | H13 | 52.0° | 55.9° |
| H11 | C8 | C9 | C10 | 53.7° | 56.0° |
| H11 | C8 | C9 | H12 | 173.2° | 64.1° |
| H11 | C8 | C9 | H13 | 65.9° | 175.9° |
| C10 | C9 | H12 | H13 | 121.2° | 119.9° |
| C9 | C10 | C11 | H14 | 120.6° | 120.1° |
| C9 | C10 | C11 | H15 | 120.7° | 119.9° |
| C9 | C10 | H14 | H15 | 118.0° | 120.0° |
| C9 | C10 | C11 | N3 | 163.8° | 180.0° |
| C9 | C10 | C11 | H16 | 44.5° | 59.9° |
| C9 | C10 | C11 | H17 | 76.9° | 60.1° |
| H12 | C9 | C10 | C11 | 75.2° | 59.9° |
| H12 | C9 | C10 | H14 | 164.2° | 179.9° |
| H12 | C9 | C10 | H15 | 45.5° | 60.0° |
| H13 | C9 | C10 | C11 | 45.6° | 60.1° |
| H13 | C9 | C10 | H14 | 75.0° | 60.0° |
| H13 | C9 | C10 | H15 | 166.3° | 180.0° |
| C11 | C10 | H14 | H15 | 117.9° | 120.0° |
| C10 | C11 | N3 | H16 | 119.3° | 120.0° |
| C10 | C11 | N3 | H17 | 119.3° | 119.9° |
| C10 | C11 | H16 | H17 | 122.0° | 120.0° |
| C10 | C11 | N3 | H18 | 180.0° | 60.0° |
| C10 | C11 | N3 | H19 | 60.0° | 180.0° |
| C10 | C11 | N3 | H20 | 60.0° | 59.9° |
| H14 | C10 | C11 | N3 | 75.5° | 60.0° |
| H14 | C10 | C11 | H16 | 165.1° | 180.0° |
| H14 | C10 | C11 | H17 | 43.8° | 60.0° |
| H15 | C10 | C11 | N3 | 43.1° | 60.0° |
| H15 | C10 | C11 | H16 | 76.2° | 60.0° |
| H15 | C10 | C11 | H17 | 162.5° | NaN° |
| N3 | C11 | H16 | H17 | 122.0° | 120.0° |
| C11 | N3 | H18 | H19 | 120.0° | 120.0° |
| C11 | N3 | H18 | H20 | 120.0° | 119.9° |
| C11 | N3 | H19 | H20 | 120.0° | 120.0° |
| H16 | C11 | N3 | H18 | 60.7° | 60.0° |
| H16 | C11 | N3 | H19 | 179.3° | 60.0° |
| H16 | C11 | N3 | H20 | 59.3° | 180.0° |
| H17 | C11 | N3 | H18 | 60.7° | 180.0° |
| H17 | C11 | N3 | H19 | 59.3° | 60.0° |
| H17 | C11 | N3 | H20 | 179.3° | 60.0° |
| H18 | N3 | H19 | H20 | 119.9° | 120.0° |
| C12 | N4 | H21 | C7 | 180.0° | 179.8° |
| N4 | C12 | C13 | C14 | 117.7° | 121.2° |
| N4 | C12 | C13 | H22 | 123.9° | 118.8° |
| N4 | C12 | C14 | H22 | 116.8° | 118.1° |
| N4 | C12 | C13 | O3 | 142.2° | 45.6° |
| N4 | C12 | C14 | C15 | 173.7° | 65.0° |
| N4 | C12 | C14 | H23 | 53.7° | 55.0° |
| N4 | C12 | C14 | H24 | 66.3° | 175.0° |
| N4 | C12 | C13 | N5 | 40.7° | 135.1° |
| H21 | N4 | C12 | C13 | 126.4° | 133.5° |
| H21 | N4 | C12 | C14 | 5.9° | 103.9° |
| H21 | N4 | C12 | H22 | 110.2° | 14.4° |
| C13 | C12 | C14 | H22 | 118.3° | 120.0° |
| C12 | C13 | O3 | N5 | 176.9° | 179.4° |
| C13 | C12 | C14 | C15 | 61.4° | 173.1° |
| C13 | C12 | C14 | H23 | 178.6° | 66.9° |
| C13 | C12 | C14 | H24 | 58.6° | 53.1° |
| C12 | C13 | N5 | C18 | 177.2° | 178.3° |
| C12 | C13 | N5 | H32 | 2.8° | 2.1° |
| C13 | C12 | N4 | C7 | 53.6° | 46.3° |
| C14 | C12 | C13 | O3 | 100.2° | 166.8° |
| C12 | C14 | C15 | H23 | 120.0° | 120.0° |
| C12 | C14 | C15 | H24 | 120.0° | 120.0° |
| C12 | C14 | H23 | H24 | 120.0° | 120.0° |
| C12 | C14 | C15 | C16 | 156.4° | 180.0° |
| C12 | C14 | C15 | H25 | 84.3° | 60.0° |
| C12 | C14 | C15 | H26 | 37.2° | 59.9° |
| C14 | C12 | N4 | C7 | 174.1° | 76.3° |
| C14 | C12 | C13 | N5 | 77.0° | 13.8° |
| H22 | C12 | C13 | O3 | 18.2° | 73.2° |
| H22 | C12 | C14 | C15 | 56.9° | 53.1° |
| H22 | C12 | C14 | H23 | 63.1° | 173.1° |
| H22 | C12 | C14 | H24 | 176.9° | 66.9° |
| H22 | C12 | N4 | C7 | 69.8° | 165.4° |
| H22 | C12 | C13 | N5 | 164.7° | 106.2° |
| O3 | C13 | N5 | C18 | 0.2° | 2.3° |
| O3 | C13 | N5 | H32 | 179.8° | 177.3° |
| C15 | C14 | H23 | H24 | 119.9° | 120.0° |
| C14 | C15 | C16 | H25 | 119.3° | 120.0° |
| C14 | C15 | C16 | H26 | 119.3° | 120.0° |
| C14 | C15 | H25 | H26 | 122.1° | 119.9° |
| C14 | C15 | C16 | C17 | 171.7° | 180.0° |
| C14 | C15 | C16 | H27 | 68.5° | 60.0° |
| C14 | C15 | C16 | H28 | 52.0° | 60.0° |
| H23 | C14 | C15 | C16 | 36.4° | 60.0° |
| H23 | C14 | C15 | H25 | 155.7° | 180.0° |
| H23 | C14 | C15 | H26 | 82.9° | 60.1° |
| H24 | C14 | C15 | C16 | 83.6° | 60.0° |
| H24 | C14 | C15 | H25 | 35.7° | 60.1° |
| H24 | C14 | C15 | H26 | 157.2° | 179.9° |
| C16 | C15 | H25 | H26 | 122.1° | 120.1° |
| C15 | C16 | C17 | H27 | 119.8° | 120.0° |
| C15 | C16 | C17 | H28 | 119.8° | 120.0° |
| C15 | C16 | H27 | H28 | 120.6° | 120.0° |
| C15 | C16 | C17 | H29 | 180.0° | 180.0° |
| C15 | C16 | C17 | H30 | 60.0° | 60.0° |
| C15 | C16 | C17 | H31 | 60.0° | 60.0° |
| H25 | C15 | C16 | C17 | 52.4° | 60.0° |
| H25 | C15 | C16 | H27 | 172.2° | 180.0° |
| H25 | C15 | C16 | H28 | 67.3° | 60.0° |
| H26 | C15 | C16 | C17 | 69.0° | 60.0° |
| H26 | C15 | C16 | H27 | 50.8° | 60.0° |
| H26 | C15 | C16 | H28 | 171.2° | 180.0° |
| C17 | C16 | H27 | H28 | 120.7° | 120.0° |
| C16 | C17 | H29 | H30 | 120.0° | 120.0° |
| C16 | C17 | H29 | H31 | 120.0° | 120.0° |
| C16 | C17 | H30 | H31 | 120.0° | 120.0° |
| H27 | C16 | C17 | H29 | 60.2° | 60.0° |
| H27 | C16 | C17 | H30 | 179.8° | 180.0° |
| H27 | C16 | C17 | H31 | 59.8° | 60.0° |
| H28 | C16 | C17 | H29 | 60.2° | 60.0° |
| H28 | C16 | C17 | H30 | 59.8° | 60.0° |
| H28 | C16 | C17 | H31 | 179.7° | NaN° |
| H29 | C17 | H30 | H31 | 120.0° | 120.0° |
| C18 | N5 | H32 | C13 | 180.0° | 179.6° |
| N5 | C18 | C19 | C20 | 120.9° | 118.8° |
| N5 | C18 | C19 | H33 | 123.4° | 120.3° |
| N5 | C18 | C20 | H33 | 117.9° | 120.5° |
| N5 | C18 | C19 | O4 | 167.7° | 1.6° |
| N5 | C18 | C20 | C21 | 42.8° | 65.0° |
| N5 | C18 | C20 | H34 | 163.7° | 55.0° |
| N5 | C18 | C20 | H35 | 78.1° | 175.0° |
| N5 | C18 | C19 | N6 | 13.1° | 177.6° |
| H32 | N5 | C18 | C19 | 85.7° | 98.3° |
| H32 | N5 | C18 | C20 | 34.1° | 20.7° |
| H32 | N5 | C18 | H33 | 151.2° | 141.2° |
| C19 | C18 | C20 | H33 | 116.2° | 121.0° |
| C18 | C19 | O4 | N6 | 179.2° | 179.2° |
| C19 | C18 | C20 | C21 | 83.1° | 176.5° |
| C19 | C18 | C20 | H34 | 37.8° | 63.5° |
| C19 | C18 | C20 | H35 | 156.0° | 56.5° |
| C18 | C19 | N6 | C22 | 169.1° | 176.1° |
| C18 | C19 | N6 | H37 | 10.8° | 4.5° |
| C19 | C18 | N5 | C13 | 94.3° | 82.1° |
| C20 | C18 | C19 | O4 | 71.4° | 117.2° |
| C18 | C20 | C21 | H34 | 120.9° | 120.1° |
| C18 | C20 | C21 | H35 | 120.9° | 120.0° |
| C18 | C20 | H34 | H35 | 117.1° | 120.0° |
| C18 | C20 | C21 | O5 | 177.1° | 0.1° |
| C18 | C20 | C21 | O6 | 2.9° | 180.0° |
| C20 | C18 | N5 | C13 | 145.9° | 158.9° |
| C20 | C18 | C19 | N6 | 107.9° | 63.6° |
| H33 | C18 | C19 | O4 | 44.3° | 122.0° |
| H33 | C18 | C20 | C21 | 160.6° | 55.5° |
| H33 | C18 | C20 | H34 | 78.4° | 175.5° |
| H33 | C18 | C20 | H35 | 39.7° | 64.5° |
| H33 | C18 | N5 | C13 | 28.8° | 38.4° |
| H33 | C18 | C19 | N6 | 136.4° | 57.2° |
| O4 | C19 | N6 | C22 | 10.1° | 4.7° |
| O4 | C19 | N6 | H37 | 169.9° | 174.6° |
| C21 | C20 | H34 | H35 | 117.1° | 120.0° |
| C20 | C21 | O5 | O6 | 179.9° | 179.9° |
| C20 | C21 | O6 | H36 | 179.9° | 180.0° |
| H34 | C20 | C21 | O5 | 56.1° | 120.0° |
| H34 | C20 | C21 | O6 | 123.8° | 59.9° |
| H35 | C20 | C21 | O5 | 62.0° | 120.0° |
| H35 | C20 | C21 | O6 | 118.0° | 60.0° |
| O5 | C21 | O6 | H36 | 0.0° | 0.1° |
| C22 | N6 | H37 | C19 | 180.0° | 179.3° |
| N6 | C22 | C23 | C24 | 124.8° | 122.2° |
| N6 | C22 | C23 | H38 | 117.8° | 118.4° |
| N6 | C22 | C24 | H38 | 112.7° | 118.7° |
| N6 | C22 | C23 | O7 | 51.0° | 24.3° |
| N6 | C22 | C24 | C25 | 142.9° | 65.0° |
| N6 | C22 | C24 | H39 | 21.5° | 55.1° |
| N6 | C22 | C24 | H40 | 95.6° | 175.0° |
| N6 | C22 | C23 | N8 | 130.6° | 155.8° |
| H37 | N6 | C22 | C23 | 14.1° | 117.8° |
| H37 | N6 | C22 | C24 | 116.5° | 118.9° |
| H37 | N6 | C22 | H38 | 131.5° | 0.3° |
| C23 | C22 | C24 | H38 | 117.7° | 119.4° |
| C22 | C23 | O7 | N8 | 178.3° | 179.9° |
| C23 | C22 | C24 | C25 | 87.5° | 173.1° |
| C23 | C22 | C24 | H39 | 151.1° | 66.9° |
| C23 | C22 | C24 | H40 | 34.0° | 53.1° |
| C22 | C23 | N8 | C26 | 175.2° | 165.3° |
| C22 | C23 | N8 | H43 | 4.8° | 14.3° |
| C23 | C22 | N6 | C19 | 166.0° | 61.5° |
| C24 | C22 | C23 | O7 | 73.8° | 146.5° |
| C22 | C24 | C25 | H39 | 121.5° | 120.0° |
| C22 | C24 | C25 | H40 | 121.5° | 120.0° |
| C22 | C24 | H39 | H40 | 115.3° | 120.0° |
| C22 | C24 | C25 | O8 | 153.4° | 0.0° |
| C22 | C24 | C25 | N7 | 26.6° | 180.0° |
| C24 | C22 | N6 | C19 | 63.5° | 61.7° |
| C24 | C22 | C23 | N8 | 104.6° | 33.6° |
| H38 | C22 | C23 | O7 | 168.8° | 94.1° |
| H38 | C22 | C24 | C25 | 30.3° | 53.7° |
| H38 | C22 | C24 | H39 | 91.2° | 173.8° |
| H38 | C22 | C24 | H40 | 151.7° | 66.3° |
| H38 | C22 | N6 | C19 | 48.5° | 179.7° |
| H38 | C22 | C23 | N8 | 12.9° | 85.8° |
| O7 | C23 | N8 | C26 | 2.8° | 14.5° |
| O7 | C23 | N8 | H43 | 177.2° | 165.8° |
| C25 | C24 | H39 | H40 | 115.3° | 120.0° |
| C24 | C25 | O8 | N7 | 180.0° | 180.0° |
| C24 | C25 | N7 | H41 | 179.9° | 0.0° |
| C24 | C25 | N7 | H42 | 0.0° | 180.0° |
| H39 | C24 | C25 | O8 | 32.0° | 120.1° |
| H39 | C24 | C25 | N7 | 148.1° | 60.0° |
| H40 | C24 | C25 | O8 | 85.1° | 120.0° |
| H40 | C24 | C25 | N7 | 94.9° | 60.0° |
| O8 | C25 | N7 | H41 | 0.0° | 179.9° |
| O8 | C25 | N7 | H42 | 180.0° | 0.0° |
| C25 | N7 | H41 | H42 | 180.0° | 179.9° |
| C26 | N8 | H43 | C23 | 180.0° | 179.6° |
| N8 | C26 | C27 | C30 | 134.3° | 123.0° |
| N8 | C26 | C27 | H44 | 113.7° | 117.9° |
| N8 | C26 | C30 | H44 | 111.2° | 118.9° |
| N8 | C26 | C27 | C28 | 105.2° | 55.4° |
| N8 | C26 | C27 | C29 | 24.2° | 175.4° |
| N8 | C26 | C27 | H45 | 137.6° | 64.6° |
| N8 | C26 | C30 | O9 | 36.1° | 19.3° |
| N8 | C26 | C30 | N1 | 140.2° | 159.6° |
| H43 | N8 | C26 | C27 | 22.6° | 120.6° |
| H43 | N8 | C26 | C30 | 113.3° | 117.1° |
| H43 | N8 | C26 | H44 | 135.8° | 2.4° |
| C27 | C26 | C30 | H44 | 111.7° | 118.9° |
| C26 | C27 | C28 | C29 | 128.1° | 120.0° |
| C26 | C27 | C28 | H45 | 117.0° | 120.0° |
| C26 | C27 | C29 | H45 | 113.0° | 120.0° |
| C26 | C27 | C28 | H46 | 180.0° | 60.0° |
| C26 | C27 | C28 | H47 | 60.0° | 180.0° |
| C26 | C27 | C28 | H48 | 60.0° | 60.0° |
| C26 | C27 | C29 | H49 | 180.0° | 53.8° |
| C26 | C27 | C29 | H50 | 60.0° | 173.9° |
| C26 | C27 | C29 | H51 | 60.0° | 66.2° |
| C27 | C26 | C30 | O9 | 101.0° | 102.9° |
| C27 | C26 | C30 | N1 | 82.7° | 78.2° |
| C27 | C26 | N8 | C23 | 157.4° | 59.0° |
| C30 | C26 | C27 | C28 | 29.1° | 178.4° |
| C30 | C26 | C27 | C29 | 158.5° | 61.6° |
| C30 | C26 | C27 | H45 | 88.1° | 58.4° |
| C26 | C30 | O9 | N1 | 176.2° | 178.9° |
| C30 | C26 | N8 | C23 | 66.7° | 63.2° |
| H44 | C26 | C27 | C28 | 141.1° | 62.5° |
| H44 | C26 | C27 | C29 | 89.5° | 57.5° |
| H44 | C26 | C27 | H45 | 23.9° | 177.5° |
| H44 | C26 | C30 | O9 | 147.3° | 138.2° |
| H44 | C26 | C30 | N1 | 29.1° | 40.7° |
| H44 | C26 | N8 | C23 | 44.2° | 177.3° |
| C28 | C27 | C29 | H45 | 114.8° | 120.0° |
| C27 | C28 | H46 | H47 | 120.0° | 120.0° |
| C27 | C28 | H46 | H48 | 120.0° | 120.0° |
| C27 | C28 | H47 | H48 | 120.0° | 120.0° |
| C28 | C27 | C29 | H49 | 47.8° | 173.8° |
| C28 | C27 | C29 | H50 | 72.2° | 66.1° |
| C28 | C27 | C29 | H51 | 167.8° | 53.8° |
| C29 | C27 | C28 | H46 | 51.9° | 60.0° |
| C29 | C27 | C28 | H47 | 172.0° | 60.0° |
| C29 | C27 | C28 | H48 | 68.1° | 180.0° |
| C27 | C29 | H49 | H50 | 120.0° | 120.0° |
| C27 | C29 | H49 | H51 | 120.0° | 120.0° |
| C27 | C29 | H50 | H51 | 120.0° | 119.9° |
| H45 | C27 | C28 | H46 | 63.0° | 180.0° |
| H45 | C27 | C28 | H47 | 57.0° | 60.0° |
| H45 | C27 | C28 | H48 | 177.0° | 60.0° |
| H45 | C27 | C29 | H49 | 67.0° | 66.3° |
| H45 | C27 | C29 | H50 | 173.0° | 53.8° |
| H45 | C27 | C29 | H51 | 53.0° | 173.8° |
| H46 | C28 | H47 | H48 | 120.0° | 120.0° |
| H49 | C29 | H50 | H51 | 120.0° | 120.0° |
