PRD_002257
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.47Å | |
| N1 | C2 | sing | 1.46Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C7 | sing | 1.51Å | 1.54Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C8 | sing | 1.48Å | 1.47Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| N3 | C14 | sing | 1.48Å | 1.46Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | O4 | sing | 1.43Å | 1.42Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| O4 | H29 | sing | 0.97Å | 0.95Å | |
| N4 | C17 | sing | 1.48Å | 1.47Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C20 | sing | 1.51Å | 1.52Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | O5 | sing | 1.43Å | 1.42Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| O5 | H36 | sing | 0.97Å | 0.95Å | |
| C20 | O6 | doub | 1.21Å | 1.23Å | |
| N5 | C21 | sing | 1.48Å | 1.45Å | |
| O7 | C22 | doub | 1.21Å | 1.23Å | |
| O9 | C32 | doub | 1.21Å | 1.23Å | |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C22 | O8 | sing | 1.34Å | 1.31Å | |
| C32 | C30 | sing | 1.51Å | 1.55Å | |
| O8 | C23 | sing | 1.45Å | 1.45Å | |
| C23 | C30 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| N5 | H37 | sing | 0.97Å | 1.00Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H56 | sing | 1.09Å | 1.10Å | |
| C31 | H57 | sing | 1.09Å | 1.10Å | |
| N1 | C32 | sing | 1.35Å | 1.35Å | |
| C7 | N2 | sing | 1.36Å | 1.32Å | |
| C9 | N3 | sing | 1.37Å | 1.33Å | |
| C15 | N4 | sing | 1.36Å | 1.34Å | |
| C20 | N5 | sing | 1.37Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 116.1° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C1 | N1 | C32 | 117.7° | 120.0° |
| N1 | C2 | C3 | 111.8° | 109.4° |
| N1 | C2 | C7 | 114.7° | 109.5° |
| N1 | C2 | H4 | 106.9° | 109.5° |
| C2 | N1 | C32 | 126.1° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| C3 | C2 | C7 | 110.4° | 109.5° |
| C3 | C2 | H4 | 106.3° | 109.4° |
| C2 | C3 | C4 | 118.0° | 109.5° |
| C2 | C3 | H5 | 107.3° | 109.4° |
| C2 | C3 | H6 | 107.3° | 109.5° |
| C7 | C2 | H4 | 106.3° | 109.5° |
| C2 | C7 | O1 | 118.5° | 120.5° |
| C2 | C7 | N2 | 119.2° | 119.1° |
| C4 | C3 | H5 | 107.3° | 109.5° |
| C4 | C3 | H6 | 107.3° | 109.5° |
| C3 | C4 | C5 | 110.8° | 109.4° |
| C3 | C4 | C6 | 112.6° | 109.5° |
| C3 | C4 | H7 | 107.2° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| C5 | C4 | C6 | 111.2° | 109.4° |
| C5 | C4 | H7 | 107.3° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.4° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.5° |
| C6 | C4 | H7 | 107.3° | 109.5° |
| C4 | C6 | H11 | 109.5° | 109.4° |
| C4 | C6 | H12 | 109.5° | 109.5° |
| C4 | C6 | H13 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.4° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| O1 | C7 | N2 | 122.3° | 120.4° |
| C8 | N2 | H14 | 120.4° | 121.8° |
| N2 | C8 | C9 | 111.9° | 108.8° |
| N2 | C8 | C10 | 111.7° | 109.6° |
| N2 | C8 | H15 | 106.9° | 109.6° |
| C8 | N2 | C7 | 119.2° | 116.3° |
| H14 | N2 | C7 | 120.4° | 121.9° |
| C9 | C8 | C10 | 113.5° | 109.6° |
| C9 | C8 | H15 | 106.1° | 109.6° |
| C8 | C9 | O2 | 121.7° | 120.7° |
| C8 | C9 | N3 | 115.1° | 118.7° |
| C10 | C8 | H15 | 106.2° | 109.7° |
| C8 | C10 | C11 | 111.8° | 109.5° |
| C8 | C10 | C12 | 107.1° | 109.5° |
| C8 | C10 | H16 | 108.9° | 109.5° |
| O2 | C9 | N3 | 123.3° | 120.6° |
| C11 | C10 | C12 | 111.2° | 109.5° |
| C11 | C10 | H16 | 108.9° | 109.5° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C10 | C11 | H18 | 109.5° | 109.5° |
| C10 | C11 | H19 | 109.5° | 109.4° |
| C12 | C10 | H16 | 108.9° | 109.5° |
| C10 | C12 | C13 | 112.0° | 109.5° |
| C10 | C12 | H20 | 108.8° | 109.5° |
| C10 | C12 | H21 | 108.9° | 109.5° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C13 | C12 | H20 | 108.8° | 109.4° |
| C13 | C12 | H21 | 108.8° | 109.4° |
| C12 | C13 | H22 | 109.5° | 109.4° |
| C12 | C13 | H23 | 109.5° | 109.4° |
| C12 | C13 | H24 | 109.4° | 109.4° |
| H20 | C12 | H21 | 109.4° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H24 | 109.4° | 109.5° |
| H23 | C13 | H24 | 109.5° | 109.5° |
| C14 | N3 | H25 | 118.2° | 122.5° |
| N3 | C14 | C15 | 113.9° | 108.5° |
| N3 | C14 | C16 | 110.0° | 109.6° |
| N3 | C14 | H26 | 108.6° | 109.7° |
| C14 | N3 | C9 | 123.6° | 115.0° |
| H25 | N3 | C9 | 118.2° | 122.5° |
| C15 | C14 | C16 | 108.7° | 109.6° |
| C15 | C14 | H26 | 107.7° | 109.6° |
| C14 | C15 | O3 | 119.7° | 120.4° |
| C14 | C15 | N4 | 117.2° | 119.1° |
| C16 | C14 | H26 | 107.8° | 109.8° |
| C14 | C16 | O4 | 109.8° | 109.5° |
| C14 | C16 | H27 | 109.4° | 109.5° |
| C14 | C16 | H28 | 109.4° | 109.5° |
| O3 | C15 | N4 | 123.1° | 120.5° |
| O4 | C16 | H27 | 109.4° | 109.5° |
| O4 | C16 | H28 | 109.4° | 109.5° |
| C16 | O4 | H29 | 109.5° | 114.0° |
| H27 | C16 | H28 | 109.5° | 109.4° |
| C17 | N4 | H30 | 118.9° | 121.8° |
| N4 | C17 | C18 | 111.9° | 109.6° |
| N4 | C17 | C20 | 112.6° | 108.7° |
| N4 | C17 | H31 | 108.7° | 109.6° |
| C17 | N4 | C15 | 122.2° | 116.3° |
| H30 | N4 | C15 | 118.9° | 121.9° |
| C18 | C17 | C20 | 107.6° | 109.6° |
| C18 | C17 | H31 | 107.9° | 109.6° |
| C17 | C18 | C19 | 110.9° | 109.4° |
| C17 | C18 | O5 | 110.9° | 109.5° |
| C17 | C18 | H32 | 107.5° | 109.5° |
| C20 | C17 | H31 | 108.0° | 109.7° |
| C17 | C20 | O6 | 122.0° | 120.6° |
| C17 | C20 | N5 | 114.7° | 118.7° |
| C19 | C18 | O5 | 110.7° | 109.5° |
| C19 | C18 | H32 | 107.6° | 109.4° |
| C18 | C19 | H33 | 109.5° | 109.5° |
| C18 | C19 | H34 | 109.5° | 109.5° |
| C18 | C19 | H35 | 109.5° | 109.5° |
| O5 | C18 | H32 | 109.0° | 109.5° |
| C18 | O5 | H36 | 109.5° | 114.0° |
| H33 | C19 | H34 | 109.5° | 109.5° |
| H33 | C19 | H35 | 109.4° | 109.4° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| O6 | C20 | N5 | 123.3° | 120.6° |
| N5 | C21 | C22 | 110.0° | 108.7° |
| C21 | N5 | H37 | 119.0° | 122.6° |
| N5 | C21 | H38 | 109.4° | 109.6° |
| N5 | C21 | H39 | 109.3° | 109.7° |
| C21 | N5 | C20 | 122.1° | 114.9° |
| O7 | C22 | C21 | 124.6° | 119.9° |
| O7 | C22 | O8 | 123.4° | 120.0° |
| O9 | C32 | C30 | 121.4° | 120.0° |
| O9 | C32 | N1 | 121.0° | 120.0° |
| C21 | C22 | O8 | 112.0° | 120.1° |
| C22 | C21 | H38 | 109.3° | 109.5° |
| C22 | C21 | H39 | 109.3° | 109.7° |
| C22 | O8 | C23 | 117.5° | 116.9° |
| C32 | C30 | C23 | 110.6° | 109.9° |
| C32 | C30 | C31 | 109.4° | 109.7° |
| C32 | C30 | H54 | 108.7° | 108.9° |
| C30 | C32 | N1 | 117.6° | 119.9° |
| O8 | C23 | C30 | 105.2° | 109.4° |
| O8 | C23 | C24 | 107.8° | 109.4° |
| O8 | C23 | H40 | 112.1° | 109.5° |
| C30 | C23 | C24 | 109.3° | 109.9° |
| C23 | C30 | C31 | 110.0° | 109.4° |
| C30 | C23 | H40 | 111.2° | 109.2° |
| C23 | C30 | H54 | 109.2° | 109.5° |
| C23 | C24 | C25 | 110.8° | 109.5° |
| C24 | C23 | H40 | 111.0° | 109.4° |
| C23 | C24 | H41 | 109.1° | 109.5° |
| C23 | C24 | H42 | 109.1° | 109.4° |
| C24 | C25 | C26 | 108.6° | 109.5° |
| C25 | C24 | H41 | 109.2° | 109.5° |
| C25 | C24 | H42 | 109.1° | 109.5° |
| C24 | C25 | H43 | 109.7° | 109.5° |
| C24 | C25 | H44 | 109.7° | 109.5° |
| C25 | C26 | C27 | 109.6° | 109.4° |
| C26 | C25 | H43 | 109.7° | 109.5° |
| C26 | C25 | H44 | 109.7° | 109.5° |
| C25 | C26 | H45 | 109.4° | 109.4° |
| C25 | C26 | H46 | 109.4° | 109.5° |
| C31 | C30 | H54 | 108.9° | 109.4° |
| C30 | C31 | H55 | 109.5° | 109.4° |
| C30 | C31 | H56 | 109.5° | 109.5° |
| C30 | C31 | H57 | 109.4° | 109.5° |
| C26 | C27 | C28 | 109.6° | 109.5° |
| C27 | C26 | H45 | 109.4° | 109.5° |
| C27 | C26 | H46 | 109.4° | 109.5° |
| C26 | C27 | H47 | 109.4° | 109.5° |
| C26 | C27 | H48 | 109.4° | 109.5° |
| C27 | C28 | C29 | 109.1° | 109.5° |
| C28 | C27 | H47 | 109.4° | 109.5° |
| C28 | C27 | H48 | 109.4° | 109.5° |
| C27 | C28 | H49 | 109.6° | 109.5° |
| C27 | C28 | H50 | 109.6° | 109.5° |
| C29 | C28 | H49 | 109.6° | 109.5° |
| C29 | C28 | H50 | 109.6° | 109.5° |
| C28 | C29 | H51 | 109.5° | 109.5° |
| C28 | C29 | H52 | 109.5° | 109.5° |
| C28 | C29 | H53 | 109.5° | 109.4° |
| H37 | N5 | C20 | 118.9° | 122.5° |
| H38 | C21 | H39 | 109.5° | 109.6° |
| H41 | C24 | H42 | 109.5° | 109.4° |
| H43 | C25 | H44 | 109.5° | 109.5° |
| H45 | C26 | H46 | 109.5° | 109.5° |
| H47 | C27 | H48 | 109.5° | 109.4° |
| H49 | C28 | H50 | 109.4° | 109.4° |
| H51 | C29 | H52 | 109.4° | 109.5° |
| H51 | C29 | H53 | 109.5° | 109.5° |
| H52 | C29 | H53 | 109.5° | 109.5° |
| H55 | C31 | H56 | 109.5° | 109.4° |
| H55 | C31 | H57 | 109.5° | 109.5° |
| H56 | C31 | H57 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C32 | 177.4° | 179.7° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 118.8° | 58.6° |
| C1 | N1 | C2 | C7 | 114.6° | 61.3° |
| C1 | N1 | C2 | H4 | 2.9° | 178.6° |
| C1 | N1 | C32 | O9 | 179.1° | 135.3° |
| C1 | N1 | C32 | C30 | 0.5° | 44.7° |
| C2 | N1 | C1 | H1 | 180.0° | 5.5° |
| C2 | N1 | C1 | H2 | 60.0° | 114.5° |
| C2 | N1 | C1 | H3 | 60.0° | 125.5° |
| N1 | C2 | C3 | C7 | 128.9° | 120.0° |
| N1 | C2 | C3 | H4 | 116.3° | 120.0° |
| N1 | C2 | C7 | H4 | 117.8° | 120.1° |
| N1 | C2 | C3 | C4 | 28.1° | 66.2° |
| N1 | C2 | C3 | H5 | 93.0° | 53.9° |
| N1 | C2 | C3 | H6 | 149.3° | 173.8° |
| N1 | C2 | C7 | O1 | 128.7° | 11.8° |
| C2 | N1 | C32 | O9 | 1.7° | 44.4° |
| C2 | N1 | C32 | C30 | 176.9° | 135.7° |
| N1 | C2 | C7 | N2 | 53.3° | 168.2° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | N1 | C32 | 2.4° | 174.2° |
| H2 | C1 | N1 | C32 | 117.7° | 65.8° |
| H3 | C1 | N1 | C32 | 122.4° | 54.2° |
| C3 | C2 | C7 | H4 | 114.8° | 120.0° |
| C2 | C3 | C4 | H5 | 121.2° | 120.0° |
| C2 | C3 | C4 | H6 | 121.2° | 120.0° |
| C2 | C3 | H5 | H6 | 116.2° | 120.0° |
| C2 | C3 | C4 | C5 | 163.1° | 80.5° |
| C2 | C3 | C4 | C6 | 71.6° | 159.5° |
| C2 | C3 | C4 | H7 | 46.3° | 39.4° |
| C3 | C2 | C7 | O1 | 104.0° | 108.2° |
| C3 | C2 | N1 | C32 | 58.6° | 121.7° |
| C3 | C2 | C7 | N2 | 74.1° | 71.9° |
| C7 | C2 | C3 | C4 | 157.1° | 173.8° |
| C7 | C2 | C3 | H5 | 35.9° | 66.1° |
| C7 | C2 | C3 | H6 | 81.7° | 53.8° |
| C2 | C7 | O1 | N2 | 178.0° | 179.9° |
| C2 | C7 | N2 | C8 | 178.3° | 0.2° |
| C2 | C7 | N2 | H14 | 1.7° | 179.8° |
| C7 | C2 | N1 | C32 | 68.0° | 118.3° |
| H4 | C2 | C3 | C4 | 88.1° | 53.8° |
| H4 | C2 | C3 | H5 | 150.7° | 173.8° |
| H4 | C2 | C3 | H6 | 33.1° | 66.2° |
| H4 | C2 | C7 | O1 | 10.8° | 131.8° |
| H4 | C2 | N1 | C32 | 174.5° | 1.8° |
| H4 | C2 | C7 | N2 | 171.1° | 48.1° |
| C4 | C3 | H5 | H6 | 116.1° | 120.0° |
| C3 | C4 | C5 | C6 | 126.1° | 120.0° |
| C3 | C4 | C5 | H7 | 116.8° | 120.0° |
| C3 | C4 | C6 | H7 | 117.8° | 120.1° |
| C3 | C4 | C5 | H8 | 180.0° | 177.5° |
| C3 | C4 | C5 | H9 | 60.0° | 57.6° |
| C3 | C4 | C5 | H10 | 60.0° | 62.5° |
| C3 | C4 | C6 | H11 | 180.0° | 60.0° |
| C3 | C4 | C6 | H12 | 60.0° | 180.0° |
| C3 | C4 | C6 | H13 | 60.0° | 60.0° |
| H5 | C3 | C4 | C5 | 41.9° | 39.5° |
| H5 | C3 | C4 | C6 | 167.2° | 80.5° |
| H5 | C3 | C4 | H7 | 75.0° | 159.4° |
| H6 | C3 | C4 | C5 | 75.7° | 159.5° |
| H6 | C3 | C4 | C6 | 49.7° | 39.5° |
| H6 | C3 | C4 | H7 | 167.5° | 80.6° |
| C5 | C4 | C6 | H7 | 117.1° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 119.9° |
| C4 | C5 | H8 | H10 | 120.0° | 120.1° |
| C4 | C5 | H9 | H10 | 120.0° | 120.0° |
| C5 | C4 | C6 | H11 | 54.9° | 180.0° |
| C5 | C4 | C6 | H12 | 65.1° | 60.0° |
| C5 | C4 | C6 | H13 | 174.9° | 60.0° |
| C6 | C4 | C5 | H8 | 53.9° | 62.5° |
| C6 | C4 | C5 | H9 | 173.9° | 177.5° |
| C6 | C4 | C5 | H10 | 66.1° | 57.5° |
| C4 | C6 | H11 | H12 | 120.0° | 120.0° |
| C4 | C6 | H11 | H13 | 120.0° | 120.0° |
| C4 | C6 | H12 | H13 | 120.0° | 120.0° |
| H7 | C4 | C5 | H8 | 63.2° | 57.5° |
| H7 | C4 | C5 | H9 | 56.8° | 62.4° |
| H7 | C4 | C5 | H10 | 176.8° | 177.6° |
| H7 | C4 | C6 | H11 | 62.3° | 60.0° |
| H7 | C4 | C6 | H12 | 177.8° | 59.9° |
| H7 | C4 | C6 | H13 | 57.8° | 180.0° |
| H8 | C5 | H9 | H10 | 120.0° | 120.0° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
| O1 | C7 | N2 | C8 | 0.3° | 179.9° |
| O1 | C7 | N2 | H14 | 179.7° | 0.1° |
| C8 | N2 | H14 | C7 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 127.5° | 119.8° |
| N2 | C8 | C9 | H15 | 116.2° | 119.8° |
| N2 | C8 | C10 | H15 | 116.2° | 120.3° |
| N2 | C8 | C9 | O2 | 8.1° | 19.5° |
| N2 | C8 | C10 | C11 | 47.1° | 60.8° |
| N2 | C8 | C10 | C12 | 75.0° | 59.2° |
| N2 | C8 | C10 | H16 | 167.4° | 179.2° |
| N2 | C8 | C9 | N3 | 170.6° | 160.5° |
| H14 | N2 | C8 | C9 | 114.4° | 80.0° |
| H14 | N2 | C8 | C10 | 14.1° | 39.8° |
| H14 | N2 | C8 | H15 | 129.8° | 160.2° |
| C9 | C8 | C10 | H15 | 116.3° | 120.3° |
| C8 | C9 | O2 | N3 | 178.6° | 180.0° |
| C9 | C8 | C10 | C11 | 80.5° | 58.5° |
| C9 | C8 | C10 | C12 | 157.4° | 178.6° |
| C9 | C8 | C10 | H16 | 39.8° | 61.5° |
| C8 | C9 | N3 | C14 | 178.9° | 179.7° |
| C8 | C9 | N3 | H25 | 1.2° | 0.3° |
| C9 | C8 | N2 | C7 | 65.6° | 100.1° |
| C10 | C8 | C9 | O2 | 119.4° | 139.3° |
| C8 | C10 | C11 | C12 | 119.7° | 120.0° |
| C8 | C10 | C11 | H16 | 120.3° | 120.0° |
| C8 | C10 | C12 | H16 | 117.6° | 120.0° |
| C8 | C10 | C11 | H17 | 180.0° | 60.0° |
| C8 | C10 | C11 | H18 | 60.0° | 60.0° |
| C8 | C10 | C11 | H19 | 60.0° | 180.0° |
| C8 | C10 | C12 | C13 | 170.6° | 175.1° |
| C8 | C10 | C12 | H20 | 69.0° | 55.1° |
| C8 | C10 | C12 | H21 | 50.2° | 64.9° |
| C10 | C8 | N2 | C7 | 165.9° | 140.1° |
| C10 | C8 | C9 | N3 | 61.9° | 40.7° |
| H15 | C8 | C9 | O2 | 124.4° | 100.3° |
| H15 | C8 | C10 | C11 | 163.3° | 178.9° |
| H15 | C8 | C10 | C12 | 41.2° | 61.1° |
| H15 | C8 | C10 | H16 | 76.4° | 58.9° |
| H15 | C8 | N2 | C7 | 50.1° | 19.8° |
| H15 | C8 | C9 | N3 | 54.4° | 79.6° |
| O2 | C9 | N3 | C14 | 0.1° | 0.3° |
| O2 | C9 | N3 | H25 | 179.9° | 179.7° |
| C11 | C10 | C12 | H16 | 120.0° | 120.0° |
| C10 | C11 | H17 | H18 | 120.0° | 120.0° |
| C10 | C11 | H17 | H19 | 120.0° | 119.9° |
| C10 | C11 | H18 | H19 | 120.0° | 120.0° |
| C11 | C10 | C12 | C13 | 48.2° | 64.9° |
| C11 | C10 | C12 | H20 | 168.6° | 175.1° |
| C11 | C10 | C12 | H21 | 72.2° | 55.1° |
| C12 | C10 | C11 | H17 | 60.3° | 60.0° |
| C12 | C10 | C11 | H18 | 59.7° | 180.0° |
| C12 | C10 | C11 | H19 | 179.7° | 60.0° |
| C10 | C12 | C13 | H20 | 120.4° | 120.0° |
| C10 | C12 | C13 | H21 | 120.4° | 120.0° |
| C10 | C12 | H20 | H21 | 118.9° | 120.0° |
| C10 | C12 | C13 | H22 | 180.0° | 180.0° |
| C10 | C12 | C13 | H23 | 60.0° | 60.0° |
| C10 | C12 | C13 | H24 | 60.0° | 60.0° |
| H16 | C10 | C11 | H17 | 59.7° | 180.0° |
| H16 | C10 | C11 | H18 | 179.7° | 60.0° |
| H16 | C10 | C11 | H19 | 60.3° | 60.0° |
| H16 | C10 | C12 | C13 | 71.8° | 55.1° |
| H16 | C10 | C12 | H20 | 48.6° | 64.9° |
| H16 | C10 | C12 | H21 | 167.8° | 175.1° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| C13 | C12 | H20 | H21 | 118.8° | 120.0° |
| C12 | C13 | H22 | H23 | 120.0° | 120.0° |
| C12 | C13 | H22 | H24 | 120.0° | 120.0° |
| C12 | C13 | H23 | H24 | 120.0° | 119.9° |
| H20 | C12 | C13 | H22 | 59.6° | 60.0° |
| H20 | C12 | C13 | H23 | 179.6° | 180.0° |
| H20 | C12 | C13 | H24 | 60.4° | 60.0° |
| H21 | C12 | C13 | H22 | 59.6° | 60.0° |
| H21 | C12 | C13 | H23 | 60.4° | 60.0° |
| H21 | C12 | C13 | H24 | 179.6° | 180.0° |
| H22 | C13 | H23 | H24 | 120.0° | 120.1° |
| C14 | N3 | H25 | C9 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 122.9° | 119.7° |
| N3 | C14 | C15 | H26 | 120.5° | 119.8° |
| N3 | C14 | C16 | H26 | 118.2° | 120.6° |
| N3 | C14 | C15 | O3 | 124.7° | 24.4° |
| N3 | C14 | C16 | O4 | 51.5° | 54.3° |
| N3 | C14 | C16 | H27 | 68.6° | 65.7° |
| N3 | C14 | C16 | H28 | 171.6° | 174.3° |
| N3 | C14 | C15 | N4 | 55.3° | 155.6° |
| H25 | N3 | C14 | C15 | 128.2° | 101.0° |
| H25 | N3 | C14 | C16 | 5.9° | 139.3° |
| H25 | N3 | C14 | H26 | 111.8° | 18.7° |
| C15 | C14 | C16 | H26 | 116.5° | 120.4° |
| C14 | C15 | O3 | N4 | 180.0° | 180.0° |
| C15 | C14 | C16 | O4 | 176.8° | 173.3° |
| C15 | C14 | C16 | H27 | 56.7° | 53.3° |
| C15 | C14 | C16 | H28 | 63.2° | 66.7° |
| C14 | C15 | N4 | C17 | 179.0° | 179.5° |
| C14 | C15 | N4 | H30 | 0.9° | 0.6° |
| C15 | C14 | N3 | C9 | 51.8° | 78.9° |
| C16 | C14 | C15 | O3 | 112.4° | 144.1° |
| C14 | C16 | O4 | H27 | 120.0° | 120.1° |
| C14 | C16 | O4 | H28 | 120.0° | 120.0° |
| C14 | C16 | H27 | H28 | 119.8° | 120.0° |
| C14 | C16 | O4 | H29 | 180.0° | 180.0° |
| C16 | C14 | N3 | C9 | 174.1° | 40.7° |
| C16 | C14 | C15 | N4 | 67.7° | 35.9° |
| H26 | C14 | C15 | O3 | 4.1° | 95.4° |
| H26 | C14 | C16 | O4 | 66.7° | 66.2° |
| H26 | C14 | C16 | H27 | 173.2° | 173.7° |
| H26 | C14 | C16 | H28 | 53.3° | 53.8° |
| H26 | C14 | N3 | C9 | 68.2° | 161.3° |
| H26 | C14 | C15 | N4 | 175.8° | 84.6° |
| O3 | C15 | N4 | C17 | 1.0° | 0.5° |
| O3 | C15 | N4 | H30 | 179.0° | 179.4° |
| O4 | C16 | H27 | H28 | 119.9° | 120.0° |
| H27 | C16 | O4 | H29 | 60.0° | 59.9° |
| H28 | C16 | O4 | H29 | 60.0° | 60.0° |
| C17 | N4 | H30 | C15 | 180.0° | 179.9° |
| N4 | C17 | C18 | C20 | 124.2° | 119.2° |
| N4 | C17 | C18 | H31 | 119.5° | 120.3° |
| N4 | C17 | C20 | H31 | 120.0° | 119.8° |
| N4 | C17 | C18 | C19 | 65.7° | 175.0° |
| N4 | C17 | C18 | O5 | 57.8° | 65.0° |
| N4 | C17 | C18 | H32 | 176.9° | 55.1° |
| N4 | C17 | C20 | O6 | 169.8° | 45.4° |
| N4 | C17 | C20 | N5 | 10.3° | 134.6° |
| H30 | N4 | C17 | C18 | 4.1° | 39.0° |
| H30 | N4 | C17 | C20 | 117.3° | 80.8° |
| H30 | N4 | C17 | H31 | 123.1° | 159.3° |
| C18 | C17 | C20 | H31 | 116.2° | 120.4° |
| C17 | C18 | C19 | O5 | 123.6° | 120.0° |
| C17 | C18 | C19 | H32 | 117.3° | 120.0° |
| C17 | C18 | O5 | H32 | 118.2° | 120.1° |
| C17 | C18 | C19 | H33 | 180.0° | 60.1° |
| C17 | C18 | C19 | H34 | 60.0° | 60.0° |
| C17 | C18 | C19 | H35 | 60.0° | 180.0° |
| C17 | C18 | O5 | H36 | 180.0° | 180.0° |
| C18 | C17 | C20 | O6 | 66.3° | 74.4° |
| C18 | C17 | N4 | C15 | 175.9° | 141.0° |
| C18 | C17 | C20 | N5 | 113.5° | 105.6° |
| C20 | C17 | C18 | C19 | 58.5° | 65.8° |
| C20 | C17 | C18 | O5 | 178.0° | 54.2° |
| C20 | C17 | C18 | H32 | 58.9° | 174.3° |
| C17 | C20 | O6 | N5 | 179.8° | 180.0° |
| C17 | C20 | N5 | C21 | 178.9° | 179.6° |
| C17 | C20 | N5 | H37 | 1.1° | 0.3° |
| C20 | C17 | N4 | C15 | 62.7° | 99.3° |
| H31 | C17 | C18 | C19 | 174.8° | 54.7° |
| H31 | C17 | C18 | O5 | 61.7° | 174.7° |
| H31 | C17 | C18 | H32 | 57.4° | 65.2° |
| H31 | C17 | C20 | O6 | 49.9° | 165.1° |
| H31 | C17 | N4 | C15 | 56.9° | 20.7° |
| H31 | C17 | C20 | N5 | 130.3° | 14.9° |
| C19 | C18 | O5 | H32 | 118.2° | 120.0° |
| C18 | C19 | H33 | H34 | 120.0° | 120.0° |
| C18 | C19 | H33 | H35 | 120.0° | 120.0° |
| C18 | C19 | H34 | H35 | 120.0° | 120.0° |
| C19 | C18 | O5 | H36 | 56.4° | 60.0° |
| O5 | C18 | C19 | H33 | 56.4° | 60.0° |
| O5 | C18 | C19 | H34 | 63.6° | 180.0° |
| O5 | C18 | C19 | H35 | 176.4° | 60.0° |
| H32 | C18 | C19 | H33 | 62.7° | 180.0° |
| H32 | C18 | C19 | H34 | 177.3° | 60.0° |
| H32 | C18 | C19 | H35 | 57.3° | 60.0° |
| H32 | C18 | O5 | H36 | 61.8° | 60.0° |
| H33 | C19 | H34 | H35 | 120.0° | 120.0° |
| O6 | C20 | N5 | C21 | 0.9° | 0.4° |
| O6 | C20 | N5 | H37 | 179.1° | 179.7° |
| N5 | C21 | C22 | O7 | 43.5° | 74.2° |
| N5 | C21 | C22 | H38 | 120.1° | 119.7° |
| N5 | C21 | C22 | H39 | 120.1° | 119.9° |
| N5 | C21 | C22 | O8 | 135.4° | 105.7° |
| C21 | N5 | H37 | C20 | 180.0° | 179.9° |
| N5 | C21 | H38 | H39 | 119.8° | 120.4° |
| O7 | C22 | C21 | O8 | 178.9° | 179.9° |
| O7 | C22 | O8 | C23 | 18.7° | 0.7° |
| O7 | C22 | C21 | H38 | 163.6° | 45.6° |
| O7 | C22 | C21 | H39 | 76.6° | 165.9° |
| O9 | C32 | C30 | N1 | 178.7° | 180.0° |
| O9 | C32 | C30 | C23 | 63.0° | 8.8° |
| O9 | C32 | C30 | C31 | 58.3° | 111.5° |
| O9 | C32 | C30 | H54 | 177.1° | 128.8° |
| C21 | C22 | O8 | C23 | 162.4° | 179.4° |
| C22 | C21 | N5 | H37 | 76.5° | 29.6° |
| C22 | C21 | H38 | H39 | 119.8° | 120.4° |
| C22 | C21 | N5 | C20 | 103.5° | 150.3° |
| C22 | O8 | C23 | C30 | 164.6° | 153.8° |
| C22 | O8 | C23 | C24 | 78.8° | 33.4° |
| O8 | C22 | C21 | H38 | 15.4° | 134.6° |
| O8 | C22 | C21 | H39 | 104.5° | 14.2° |
| C22 | O8 | C23 | H40 | 43.6° | 86.5° |
| C32 | C30 | C23 | O8 | 54.9° | 5.5° |
| C32 | C30 | C23 | C31 | 121.0° | 120.5° |
| C32 | C30 | C23 | H54 | 119.6° | 119.5° |
| C32 | C30 | C23 | C24 | 170.5° | 114.7° |
| C32 | C30 | C31 | H54 | 118.7° | 119.3° |
| C32 | C30 | C23 | H40 | 66.7° | 125.3° |
| C32 | C30 | C31 | H55 | 180.0° | 53.8° |
| C32 | C30 | C31 | H56 | 60.0° | 66.2° |
| C32 | C30 | C31 | H57 | 60.0° | 173.8° |
| O8 | C23 | C30 | C24 | 115.5° | 120.2° |
| O8 | C23 | C30 | H40 | 121.6° | 119.8° |
| O8 | C23 | C24 | H40 | 123.2° | 119.9° |
| O8 | C23 | C24 | C25 | 126.4° | 51.8° |
| O8 | C23 | C30 | C31 | 175.9° | 115.1° |
| O8 | C23 | C24 | H41 | 113.4° | 68.2° |
| O8 | C23 | C24 | H42 | 6.2° | 171.8° |
| O8 | C23 | C30 | H54 | 64.6° | 125.0° |
| C30 | C23 | C24 | H40 | 123.0° | 119.9° |
| C30 | C23 | C24 | C25 | 119.8° | 68.3° |
| C23 | C30 | C31 | H54 | 119.7° | 120.0° |
| C30 | C23 | C24 | H41 | 0.5° | 171.6° |
| C30 | C23 | C24 | H42 | 120.0° | 51.7° |
| C23 | C30 | C31 | H55 | 58.3° | 66.9° |
| C23 | C30 | C31 | H56 | 61.7° | 173.1° |
| C23 | C30 | C31 | H57 | 178.4° | 53.1° |
| C23 | C30 | C32 | N1 | 118.3° | 171.2° |
| C23 | C24 | C25 | H41 | 120.2° | 120.0° |
| C23 | C24 | C25 | H42 | 120.2° | 120.0° |
| C23 | C24 | C25 | C26 | 159.2° | 174.9° |
| C24 | C23 | C30 | C31 | 68.6° | 124.8° |
| C23 | C24 | H41 | H42 | 119.4° | 120.0° |
| C23 | C24 | C25 | H43 | 80.9° | 54.9° |
| C23 | C24 | C25 | H44 | 39.4° | 65.1° |
| C24 | C23 | C30 | H54 | 50.9° | 4.8° |
| C24 | C25 | C26 | H43 | 119.9° | 120.0° |
| C24 | C25 | C26 | H44 | 119.9° | 120.0° |
| C24 | C25 | C26 | C27 | 66.9° | 180.0° |
| C25 | C24 | C23 | H40 | 3.2° | 171.8° |
| C25 | C24 | H41 | H42 | 119.4° | 120.0° |
| C24 | C25 | H43 | H44 | 120.4° | 120.0° |
| C24 | C25 | C26 | H45 | 173.1° | 60.0° |
| C24 | C25 | C26 | H46 | 53.1° | 60.0° |
| C25 | C26 | C27 | H45 | 120.0° | 119.9° |
| C25 | C26 | C27 | H46 | 120.0° | 120.0° |
| C25 | C26 | C27 | C28 | 168.6° | 180.0° |
| C26 | C25 | C24 | H41 | 39.0° | 65.0° |
| C26 | C25 | C24 | H42 | 80.6° | 55.0° |
| C26 | C25 | H43 | H44 | 120.4° | 120.0° |
| C25 | C26 | H45 | H46 | 119.9° | 120.0° |
| C25 | C26 | C27 | H47 | 48.6° | 60.0° |
| C25 | C26 | C27 | H48 | 71.4° | 60.0° |
| C31 | C30 | C23 | H40 | 54.3° | 4.8° |
| C30 | C31 | H55 | H56 | 120.0° | 119.9° |
| C30 | C31 | H55 | H57 | 120.0° | 120.0° |
| C30 | C31 | H56 | H57 | 120.0° | 120.0° |
| C31 | C30 | C32 | N1 | 120.3° | 68.5° |
| C26 | C27 | C28 | H47 | 120.0° | 120.0° |
| C26 | C27 | C28 | H48 | 120.0° | 120.0° |
| C26 | C27 | C28 | C29 | 168.2° | 180.0° |
| C27 | C26 | C25 | H43 | 52.9° | 60.0° |
| C27 | C26 | C25 | H44 | 173.2° | 60.0° |
| C27 | C26 | H45 | H46 | 119.9° | 120.0° |
| C26 | C27 | H47 | H48 | 119.9° | 120.0° |
| C26 | C27 | C28 | H49 | 71.9° | 60.0° |
| C26 | C27 | C28 | H50 | 48.2° | 60.0° |
| C27 | C28 | C29 | H49 | 120.0° | 120.1° |
| C27 | C28 | C29 | H50 | 120.0° | 120.0° |
| C28 | C27 | C26 | H45 | 71.4° | 60.0° |
| C28 | C27 | C26 | H46 | 48.6° | 60.0° |
| C28 | C27 | H47 | H48 | 119.9° | 120.0° |
| C27 | C28 | H49 | H50 | 120.2° | 120.0° |
| C27 | C28 | C29 | H51 | 180.0° | 60.0° |
| C27 | C28 | C29 | H52 | 60.0° | 60.0° |
| C27 | C28 | C29 | H53 | 60.0° | 180.0° |
| C29 | C28 | C27 | H47 | 48.1° | 59.9° |
| C29 | C28 | C27 | H48 | 71.8° | 60.0° |
| C29 | C28 | H49 | H50 | 120.2° | 120.0° |
| C28 | C29 | H51 | H52 | 120.0° | 120.0° |
| C28 | C29 | H51 | H53 | 120.0° | 120.0° |
| C28 | C29 | H52 | H53 | 120.0° | 120.0° |
| H37 | N5 | C21 | H38 | 43.6° | 90.1° |
| H37 | N5 | C21 | H39 | 163.5° | 149.5° |
| H38 | C21 | N5 | C20 | 136.4° | 90.0° |
| H39 | C21 | N5 | C20 | 16.6° | 30.4° |
| H40 | C23 | C24 | H41 | 123.5° | 51.7° |
| H40 | C23 | C24 | H42 | 116.9° | 68.2° |
| H40 | C23 | C30 | H54 | 173.8° | 115.2° |
| H41 | C24 | C25 | H43 | 158.9° | 175.0° |
| H41 | C24 | C25 | H44 | 80.8° | 55.0° |
| H42 | C24 | C25 | H43 | 39.3° | 65.0° |
| H42 | C24 | C25 | H44 | 159.6° | 175.0° |
| H43 | C25 | C26 | H45 | 67.1° | 180.0° |
| H43 | C25 | C26 | H46 | 172.9° | 60.0° |
| H44 | C25 | C26 | H45 | 53.2° | 60.0° |
| H44 | C25 | C26 | H46 | 66.8° | 180.0° |
| H45 | C26 | C27 | H47 | 168.6° | 179.9° |
| H45 | C26 | C27 | H48 | 48.7° | 59.9° |
| H46 | C26 | C27 | H47 | 71.4° | 60.0° |
| H46 | C26 | C27 | H48 | 168.6° | 180.0° |
| H47 | C27 | C28 | H49 | 168.1° | 180.0° |
| H47 | C27 | C28 | H50 | 71.9° | 60.0° |
| H48 | C27 | C28 | H49 | 48.1° | 60.0° |
| H48 | C27 | C28 | H50 | 168.2° | 180.0° |
| H49 | C28 | C29 | H51 | 60.0° | 180.0° |
| H49 | C28 | C29 | H52 | 180.0° | 60.0° |
| H49 | C28 | C29 | H53 | 60.0° | 60.0° |
| H50 | C28 | C29 | H51 | 60.0° | 60.0° |
| H50 | C28 | C29 | H52 | 60.0° | 180.0° |
| H50 | C28 | C29 | H53 | 180.0° | 60.0° |
| H51 | C29 | H52 | H53 | 120.0° | 120.1° |
| H54 | C30 | C31 | H55 | 61.3° | 173.1° |
| H54 | C30 | C31 | H56 | 178.6° | 53.2° |
| H54 | C30 | C31 | H57 | 58.7° | 66.9° |
| H54 | C30 | C32 | N1 | 1.5° | 51.2° |
| H55 | C31 | H56 | H57 | 120.0° | 120.0° |
