PRD_001016
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.46Å | 1.49Å | |
| C2 | C3 | doub | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | doub | 1.33Å | 1.35Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | C13 | sing | 1.47Å | 1.50Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.56Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | O3 | sing | 1.43Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | C17 | sing | 1.46Å | 1.46Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | sing | 1.52Å | 1.56Å | |
| C18 | O4 | doub | 1.22Å | 1.24Å | |
| C19 | C20 | sing | 1.52Å | 1.55Å | |
| C20 | O5 | sing | 1.42Å | 1.44Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | C22 | sing | 1.53Å | 1.57Å | |
| C22 | N3 | sing | 1.48Å | 1.46Å | |
| N2 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | H28 | sing | 1.10Å | 1.10Å | |
| C19 | H29 | sing | 1.10Å | 1.10Å | |
| C19 | H30 | sing | 1.10Å | 1.10Å | |
| C20 | H31 | sing | 1.10Å | 1.10Å | |
| O5 | H32 | sing | 0.97Å | 0.95Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.10Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| N3 | H37 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.52Å | 1.56Å | |
| C25 | C23 | sing | 1.52Å | 1.57Å | |
| C24 | C23 | sing | 1.52Å | 1.54Å | |
| O6 | C27 | doub | 1.21Å | 1.24Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C23 | N4 | sing | 1.48Å | 1.45Å | |
| N4 | H38 | sing | 0.98Å | 1.00Å | |
| C23 | H39 | sing | 1.11Å | 1.10Å | |
| C24 | 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 | |
| C1 | N1 | sing | 1.35Å | 1.40Å | |
| C14 | N2 | sing | 1.35Å | 1.35Å | |
| C18 | N4 | sing | 1.37Å | 1.36Å | |
| N3 | C27 | sing | 1.36Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.4° | 120.0° |
| O1 | C1 | N1 | 123.6° | 120.0° |
| C1 | C2 | C3 | 125.2° | 120.0° |
| C1 | C2 | H1 | 117.4° | 120.0° |
| C2 | C1 | N1 | 119.1° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.0° |
| C3 | C2 | H1 | 117.4° | 120.0° |
| C2 | C3 | H2 | 119.2° | 120.0° |
| C3 | C4 | C5 | 126.2° | 120.0° |
| C4 | C3 | H2 | 119.2° | 120.0° |
| C3 | C4 | H3 | 116.9° | 120.0° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C5 | C4 | H3 | 116.9° | 120.0° |
| C4 | C5 | H4 | 120.6° | 120.0° |
| C5 | C6 | C7 | 114.1° | 109.5° |
| C6 | C5 | H4 | 120.6° | 120.0° |
| C5 | C6 | H5 | 108.3° | 109.5° |
| C5 | C6 | H6 | 108.3° | 109.5° |
| C6 | C7 | C8 | 109.2° | 109.5° |
| C7 | C6 | H5 | 108.3° | 109.5° |
| C7 | C6 | H6 | 108.3° | 109.4° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.4° |
| C7 | C8 | C9 | 113.6° | 109.5° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 108.5° | 109.5° |
| C7 | C8 | H10 | 108.4° | 109.5° |
| C8 | C9 | C10 | 109.6° | 109.5° |
| C9 | C8 | H9 | 108.4° | 109.5° |
| C9 | C8 | H10 | 108.4° | 109.4° |
| C8 | C9 | H11 | 109.4° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.4° |
| C9 | C10 | C11 | 114.7° | 109.5° |
| C10 | C9 | H11 | 109.5° | 109.5° |
| C10 | C9 | H12 | 109.4° | 109.5° |
| C9 | C10 | H13 | 108.2° | 109.5° |
| C9 | C10 | H14 | 108.2° | 109.5° |
| C10 | C11 | C12 | 110.1° | 109.5° |
| C11 | C10 | H13 | 108.2° | 109.5° |
| C11 | C10 | H14 | 108.2° | 109.5° |
| C10 | C11 | H15 | 109.3° | 109.5° |
| C10 | C11 | H16 | 109.3° | 109.5° |
| C12 | C11 | H15 | 109.3° | 109.4° |
| C12 | C11 | H16 | 109.3° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C11 | C12 | H18 | 109.4° | 109.4° |
| C11 | C12 | H19 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.4° | 109.5° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| C13 | N1 | H20 | 117.4° | 119.9° |
| N1 | C13 | C14 | 111.4° | 109.5° |
| N1 | C13 | C15 | 113.7° | 109.5° |
| N1 | C13 | H21 | 108.0° | 109.5° |
| C13 | N1 | C1 | 125.1° | 120.0° |
| H20 | N1 | C1 | 117.5° | 120.1° |
| C14 | C13 | C15 | 108.9° | 109.4° |
| C14 | C13 | H21 | 107.4° | 109.5° |
| C13 | C14 | O2 | 119.7° | 120.0° |
| C13 | C14 | N2 | 116.5° | 120.0° |
| C15 | C13 | H21 | 107.2° | 109.5° |
| C13 | C15 | O3 | 108.1° | 109.5° |
| C13 | C15 | C16 | 112.1° | 109.5° |
| C13 | C15 | H22 | 108.4° | 109.5° |
| O2 | C14 | N2 | 123.8° | 120.0° |
| O3 | C15 | C16 | 109.4° | 109.5° |
| O3 | C15 | H22 | 110.3° | 109.5° |
| C15 | O3 | H23 | 109.5° | 114.0° |
| C16 | C15 | H22 | 108.6° | 109.5° |
| C15 | C16 | H24 | 109.5° | 109.5° |
| C15 | C16 | H25 | 109.4° | 109.5° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H26 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| N2 | C17 | C18 | 112.8° | 111.1° |
| N2 | C17 | C19 | 110.5° | 110.8° |
| C17 | N2 | H27 | 118.7° | 120.0° |
| N2 | C17 | H28 | 109.6° | 108.1° |
| C17 | N2 | C14 | 122.6° | 120.0° |
| C18 | C17 | C19 | 106.7° | 110.9° |
| C17 | C18 | O4 | 119.5° | 118.8° |
| C18 | C17 | H28 | 108.9° | 107.8° |
| C17 | C18 | N4 | 115.5° | 118.7° |
| C17 | C19 | C20 | 114.4° | 112.8° |
| C19 | C17 | H28 | 108.2° | 108.1° |
| C17 | C19 | H29 | 108.2° | 109.3° |
| C17 | C19 | H30 | 108.2° | 108.7° |
| O4 | C18 | N4 | 125.0° | 122.5° |
| C19 | C20 | O5 | 106.6° | 111.7° |
| C19 | C20 | C21 | 111.8° | 109.8° |
| C20 | C19 | H29 | 108.2° | 109.5° |
| C20 | C19 | H30 | 108.2° | 108.9° |
| C19 | C20 | H31 | 108.6° | 108.2° |
| O5 | C20 | C21 | 111.1° | 110.8° |
| O5 | C20 | H31 | 110.1° | 108.3° |
| C20 | O5 | H32 | 109.5° | 114.0° |
| C20 | C21 | C22 | 113.9° | 111.0° |
| C21 | C20 | H31 | 108.6° | 107.9° |
| C20 | C21 | H33 | 108.4° | 109.3° |
| C20 | C21 | H34 | 108.3° | 109.3° |
| C21 | C22 | N3 | 112.9° | 108.5° |
| C22 | C21 | H33 | 108.3° | 109.2° |
| C22 | C21 | H34 | 108.3° | 109.4° |
| C21 | C22 | H35 | 108.6° | 108.8° |
| C21 | C22 | H36 | 108.6° | 111.0° |
| N3 | C22 | H35 | 108.6° | 108.9° |
| N3 | C22 | H36 | 108.6° | 111.1° |
| C22 | N3 | H37 | 117.9° | 122.1° |
| C22 | N3 | C27 | 124.2° | 116.5° |
| H27 | N2 | C14 | 118.7° | 120.0° |
| H29 | C19 | H30 | 109.5° | 107.4° |
| H33 | C21 | H34 | 109.5° | 108.4° |
| H35 | C22 | H36 | 109.5° | 108.4° |
| H37 | N3 | C27 | 117.9° | 121.5° |
| C26 | C25 | C23 | 113.6° | 112.3° |
| C25 | C26 | C27 | 116.6° | 110.3° |
| C26 | C25 | H43 | 108.4° | 109.3° |
| C26 | C25 | H44 | 108.5° | 109.6° |
| C25 | C26 | H45 | 107.6° | 109.1° |
| C25 | C26 | H46 | 107.7° | 110.9° |
| C25 | C23 | C24 | 111.7° | 111.6° |
| C25 | C23 | N4 | 109.5° | 110.5° |
| C25 | C23 | H39 | 108.4° | 107.5° |
| C23 | C25 | H43 | 108.4° | 108.7° |
| C23 | C25 | H44 | 108.4° | 109.2° |
| C24 | C23 | N4 | 108.7° | 112.5° |
| C24 | C23 | H39 | 108.7° | 107.2° |
| C23 | C24 | H40 | 109.5° | 109.5° |
| C23 | C24 | H41 | 109.5° | 109.5° |
| C23 | C24 | H42 | 109.5° | 109.5° |
| O6 | C27 | C26 | 119.7° | 120.8° |
| O6 | C27 | N3 | 124.4° | 121.0° |
| C27 | C26 | H45 | 107.6° | 108.5° |
| C27 | C26 | H46 | 107.6° | 109.8° |
| C26 | C27 | N3 | 115.9° | 118.2° |
| C23 | N4 | H38 | 118.5° | 119.9° |
| N4 | C23 | H39 | 109.9° | 107.2° |
| C23 | N4 | C18 | 123.0° | 117.4° |
| H38 | N4 | C18 | 118.5° | 122.6° |
| H40 | C24 | H41 | 109.5° | 109.5° |
| H40 | C24 | H42 | 109.4° | 109.5° |
| H41 | C24 | H42 | 109.5° | 109.4° |
| H43 | C25 | H44 | 109.5° | 107.6° |
| H45 | C26 | H46 | 109.5° | 108.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.9° | 179.7° |
| O1 | C1 | C2 | C3 | 0.7° | 0.0° |
| O1 | C1 | C2 | H1 | 179.3° | 180.0° |
| O1 | C1 | N1 | C13 | 0.1° | 0.0° |
| O1 | C1 | N1 | H20 | 179.9° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C1 | C2 | C3 | H2 | 1.6° | 0.0° |
| C2 | C1 | N1 | C13 | 179.9° | 179.7° |
| C2 | C1 | N1 | H20 | 0.1° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.4° | 180.0° |
| C2 | C3 | C4 | H3 | 0.6° | 0.0° |
| C3 | C2 | C1 | N1 | 179.1° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.1° | 180.0° |
| C4 | C3 | C2 | H1 | 1.6° | 0.0° |
| C3 | C4 | C5 | H4 | 1.9° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 164.4° | 125.0° |
| C5 | C4 | C3 | H2 | 0.6° | 0.0° |
| C4 | C5 | C6 | H5 | 74.9° | 115.0° |
| C4 | C5 | C6 | H6 | 43.8° | 5.0° |
| C5 | C6 | C7 | H5 | 120.7° | 120.0° |
| C5 | C6 | C7 | H6 | 120.7° | 120.0° |
| C5 | C6 | C7 | C8 | 177.3° | 180.0° |
| C6 | C5 | C4 | H3 | 1.9° | 0.0° |
| C5 | C6 | H5 | H6 | 117.9° | 120.0° |
| C5 | C6 | C7 | H7 | 57.3° | 60.0° |
| C5 | C6 | C7 | H8 | 62.7° | 60.0° |
| C6 | C7 | C8 | H7 | 119.9° | 120.0° |
| C6 | C7 | C8 | H8 | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 179.6° | NaN° |
| C7 | C6 | C5 | H4 | 15.6° | 55.0° |
| C7 | C6 | H5 | H6 | 117.8° | 120.0° |
| C6 | C7 | H7 | H8 | 120.1° | 120.0° |
| C6 | C7 | C8 | H9 | 59.8° | 60.0° |
| C6 | C7 | C8 | H10 | 59.0° | 60.0° |
| C7 | C8 | C9 | H9 | 120.6° | 120.0° |
| C7 | C8 | C9 | H10 | 120.6° | 120.0° |
| C7 | C8 | C9 | C10 | 177.5° | NaN° |
| C8 | C7 | C6 | H5 | 62.0° | 60.0° |
| C8 | C7 | C6 | H6 | 56.6° | 60.0° |
| C8 | C7 | H7 | H8 | 120.1° | 120.0° |
| C7 | C8 | H9 | H10 | 118.1° | 120.0° |
| C7 | C8 | C9 | H11 | 57.5° | 60.0° |
| C7 | C8 | C9 | H12 | 62.5° | 60.0° |
| C8 | C9 | C10 | H11 | 120.0° | 120.0° |
| C8 | C9 | C10 | H12 | 120.0° | 120.0° |
| C8 | C9 | C10 | C11 | 178.9° | 180.0° |
| C9 | C8 | C7 | H7 | 59.6° | 60.0° |
| C9 | C8 | C7 | H8 | 60.5° | 60.0° |
| C9 | C8 | H9 | H10 | 118.1° | 120.0° |
| C8 | C9 | H11 | H12 | 119.9° | 120.0° |
| C8 | C9 | C10 | H13 | 60.3° | 60.0° |
| C8 | C9 | C10 | H14 | 58.1° | 60.0° |
| C9 | C10 | C11 | H13 | 120.8° | 120.0° |
| C9 | C10 | C11 | H14 | 120.8° | 120.0° |
| C9 | C10 | C11 | C12 | 178.6° | 180.0° |
| C10 | C9 | C8 | H9 | 61.9° | 60.0° |
| C10 | C9 | C8 | H10 | 56.9° | 60.0° |
| C10 | C9 | H11 | H12 | 119.9° | 120.0° |
| C9 | C10 | H13 | H14 | 117.6° | 120.0° |
| C9 | C10 | C11 | H15 | 58.5° | 60.0° |
| C9 | C10 | C11 | H16 | 61.3° | 60.0° |
| C10 | C11 | C12 | H15 | 120.1° | 120.0° |
| C10 | C11 | C12 | H16 | 120.1° | 120.1° |
| C11 | C10 | C9 | H11 | 58.9° | 60.0° |
| C11 | C10 | C9 | H12 | 61.1° | 60.0° |
| C11 | C10 | H13 | H14 | 117.6° | 120.0° |
| C10 | C11 | H15 | H16 | 119.7° | 120.0° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | H18 | 60.0° | 60.0° |
| C10 | C11 | C12 | H19 | 60.0° | 59.9° |
| C12 | C11 | C10 | H13 | 60.6° | 60.0° |
| C12 | C11 | C10 | H14 | 57.9° | 60.0° |
| C12 | C11 | H15 | H16 | 119.7° | 120.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 119.9° |
| H1 | C2 | C3 | H2 | 178.4° | 180.0° |
| H1 | C2 | C1 | N1 | 0.9° | 0.3° |
| H2 | C3 | C4 | H3 | 179.4° | 180.0° |
| H3 | C4 | C5 | H4 | 178.1° | 180.0° |
| H4 | C5 | C6 | H5 | 105.1° | 65.0° |
| H4 | C5 | C6 | H6 | 136.2° | 175.0° |
| H5 | C6 | C7 | H7 | 178.0° | 180.0° |
| H5 | C6 | C7 | H8 | 57.9° | 60.0° |
| H6 | C6 | C7 | H7 | 63.4° | 60.0° |
| H6 | C6 | C7 | H8 | 176.6° | 180.0° |
| H7 | C7 | C8 | H9 | 179.8° | 180.0° |
| H7 | C7 | C8 | H10 | 61.0° | 60.0° |
| H8 | C7 | C8 | H9 | 60.2° | 60.0° |
| H8 | C7 | C8 | H10 | 179.0° | 180.0° |
| H9 | C8 | C9 | H11 | 178.1° | 180.0° |
| H9 | C8 | C9 | H12 | 58.2° | 60.0° |
| H10 | C8 | C9 | H11 | 63.1° | 60.0° |
| H10 | C8 | C9 | H12 | 177.0° | 180.0° |
| H11 | C9 | C10 | H13 | 179.7° | 180.0° |
| H11 | C9 | C10 | H14 | 61.9° | 60.0° |
| H12 | C9 | C10 | H13 | 59.7° | 60.0° |
| H12 | C9 | C10 | H14 | 178.2° | 180.0° |
| H13 | C10 | C11 | H15 | 179.3° | 180.0° |
| H13 | C10 | C11 | H16 | 59.5° | 60.0° |
| H14 | C10 | C11 | H15 | 62.2° | 60.0° |
| H14 | C10 | C11 | H16 | 177.9° | 180.0° |
| H15 | C11 | C12 | H17 | 59.9° | 60.0° |
| H15 | C11 | C12 | H18 | 179.9° | 180.0° |
| H15 | C11 | C12 | H19 | 60.1° | 60.1° |
| H16 | C11 | C12 | H17 | 59.9° | 59.9° |
| H16 | C11 | C12 | H18 | 60.1° | 60.1° |
| H16 | C11 | C12 | H19 | 179.9° | 180.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.1° |
| C13 | N1 | H20 | C1 | 180.0° | 180.0° |
| N1 | C13 | C14 | C15 | 126.1° | 120.0° |
| N1 | C13 | C14 | H21 | 118.1° | 120.0° |
| N1 | C13 | C15 | H21 | 119.2° | 120.0° |
| N1 | C13 | C14 | O2 | 50.0° | 23.4° |
| N1 | C13 | C15 | O3 | 66.6° | 59.6° |
| N1 | C13 | C15 | C16 | 54.0° | 60.5° |
| N1 | C13 | C15 | H22 | 173.9° | 179.6° |
| N1 | C13 | C14 | N2 | 128.6° | 156.5° |
| H20 | N1 | C13 | C14 | 138.8° | 25.0° |
| H20 | N1 | C13 | C15 | 15.3° | 95.0° |
| H20 | N1 | C13 | H21 | 103.5° | 145.0° |
| C14 | C13 | C15 | H21 | 115.9° | 120.0° |
| C13 | C14 | O2 | N2 | 178.5° | 180.0° |
| C14 | C13 | C15 | O3 | 58.2° | 60.5° |
| C14 | C13 | C15 | C16 | 178.9° | 179.5° |
| C14 | C13 | C15 | H22 | 61.3° | 59.5° |
| C13 | C14 | N2 | C17 | 178.5° | 174.8° |
| C13 | C14 | N2 | H27 | 1.5° | 5.2° |
| C14 | C13 | N1 | C1 | 41.2° | 155.0° |
| C15 | C13 | C14 | O2 | 76.2° | 96.6° |
| C13 | C15 | O3 | C16 | 122.3° | 120.0° |
| C13 | C15 | O3 | H22 | 118.3° | 120.0° |
| C13 | C15 | C16 | H22 | 119.7° | 120.0° |
| C13 | C15 | O3 | H23 | 26.3° | 60.0° |
| C13 | C15 | C16 | H24 | 180.0° | 65.6° |
| C13 | C15 | C16 | H25 | 60.0° | 174.4° |
| C13 | C15 | C16 | H26 | 60.0° | 54.3° |
| C15 | C13 | N1 | C1 | 164.7° | 85.0° |
| C15 | C13 | C14 | N2 | 105.2° | 83.5° |
| H21 | C13 | C14 | O2 | 168.1° | 143.5° |
| H21 | C13 | C15 | O3 | 174.1° | 179.5° |
| H21 | C13 | C15 | C16 | 65.2° | 59.5° |
| H21 | C13 | C15 | H22 | 54.6° | 60.5° |
| H21 | C13 | N1 | C1 | 76.5° | 35.0° |
| H21 | C13 | C14 | N2 | 10.5° | 36.5° |
| O2 | C14 | N2 | C17 | 0.0° | 5.2° |
| O2 | C14 | N2 | H27 | 180.0° | 174.8° |
| O3 | C15 | C16 | H22 | 120.4° | 120.0° |
| O3 | C15 | C16 | H24 | 60.1° | 54.4° |
| O3 | C15 | C16 | H25 | 179.9° | 65.6° |
| O3 | C15 | C16 | H26 | 59.9° | 174.4° |
| C16 | C15 | O3 | H23 | 148.6° | 180.0° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| C15 | C16 | H24 | H26 | 120.0° | 120.0° |
| C15 | C16 | H25 | H26 | 120.0° | 120.0° |
| H22 | C15 | O3 | H23 | 92.0° | 60.0° |
| H22 | C15 | C16 | H24 | 60.3° | 174.4° |
| H22 | C15 | C16 | H25 | 59.7° | 54.4° |
| H22 | C15 | C16 | H26 | 179.7° | 65.7° |
| H24 | C16 | H25 | H26 | 120.0° | 120.0° |
| N2 | C17 | C18 | C19 | 121.5° | 123.6° |
| N2 | C17 | C18 | H28 | 121.9° | 118.2° |
| N2 | C17 | C19 | H28 | 120.0° | 118.3° |
| N2 | C17 | C18 | O4 | 20.7° | 176.8° |
| N2 | C17 | C19 | C20 | 129.3° | 69.7° |
| C17 | N2 | H27 | C14 | 180.0° | 180.0° |
| N2 | C17 | C19 | H29 | 8.5° | 168.2° |
| N2 | C17 | C19 | H30 | 110.0° | 51.3° |
| N2 | C17 | C18 | N4 | 160.7° | 1.1° |
| C18 | C17 | C19 | H28 | 117.0° | 117.9° |
| C17 | C18 | O4 | N4 | 178.5° | 177.9° |
| C18 | C17 | C19 | C20 | 107.8° | 54.1° |
| C18 | C17 | N2 | H27 | 85.3° | 95.0° |
| C18 | C17 | C19 | H29 | 131.5° | 68.0° |
| C18 | C17 | C19 | H30 | 13.0° | 175.1° |
| C17 | C18 | N4 | C23 | 178.3° | 140.1° |
| C17 | C18 | N4 | H38 | 1.7° | 37.1° |
| C18 | C17 | N2 | C14 | 94.7° | 85.0° |
| C19 | C17 | C18 | O4 | 100.9° | 53.2° |
| C17 | C19 | C20 | H29 | 120.7° | 122.0° |
| C17 | C19 | C20 | H30 | 120.7° | 120.9° |
| C17 | C19 | C20 | O5 | 60.9° | 5.7° |
| C17 | C19 | C20 | C21 | 177.6° | 117.7° |
| C19 | C17 | N2 | H27 | 34.1° | 28.7° |
| C17 | C19 | H29 | H30 | 117.8° | 117.8° |
| C17 | C19 | C20 | H31 | 57.8° | 124.8° |
| C19 | C17 | N2 | C14 | 146.0° | 151.3° |
| C19 | C17 | C18 | N4 | 77.8° | 124.8° |
| O4 | C18 | C17 | H28 | 142.6° | 65.0° |
| O4 | C18 | N4 | C23 | 0.2° | 42.0° |
| O4 | C18 | N4 | H38 | 179.8° | 140.8° |
| C19 | C20 | O5 | C21 | 122.0° | 122.8° |
| C19 | C20 | O5 | H31 | 117.7° | 119.1° |
| C19 | C20 | C21 | H31 | 119.9° | 117.7° |
| C19 | C20 | C21 | C22 | 88.5° | 128.1° |
| C20 | C19 | C17 | H28 | 9.3° | 172.0° |
| C20 | C19 | H29 | H30 | 117.8° | 118.1° |
| C19 | C20 | O5 | H32 | 180.0° | 172.2° |
| C19 | C20 | C21 | H33 | 150.8° | 7.5° |
| C19 | C20 | C21 | H34 | 32.1° | 111.1° |
| O5 | C20 | C21 | H31 | 121.2° | 118.3° |
| O5 | C20 | C21 | C22 | 152.5° | 4.1° |
| O5 | C20 | C19 | H29 | 59.8° | 127.7° |
| O5 | C20 | C19 | H30 | 178.4° | 115.2° |
| O5 | C20 | C21 | H33 | 31.9° | 116.4° |
| O5 | C20 | C21 | H34 | 86.8° | 125.0° |
| C20 | C21 | C22 | H33 | 120.7° | 120.6° |
| C20 | C21 | C22 | H34 | 120.7° | 120.8° |
| C20 | C21 | C22 | N3 | 33.3° | 87.4° |
| C21 | C20 | C19 | H29 | 61.7° | 4.3° |
| C21 | C20 | C19 | H30 | 56.9° | 121.5° |
| C21 | C20 | O5 | H32 | 57.9° | 65.0° |
| C20 | C21 | H33 | H34 | 118.0° | 119.1° |
| C20 | C21 | C22 | H35 | 87.2° | 154.2° |
| C20 | C21 | C22 | H36 | 153.9° | 35.0° |
| C21 | C22 | N3 | H35 | 120.5° | 118.3° |
| C21 | C22 | N3 | H36 | 120.5° | 122.3° |
| C22 | C21 | C20 | H31 | 31.3° | 114.2° |
| C22 | C21 | H33 | H34 | 118.0° | 119.2° |
| C21 | C22 | H35 | H36 | 118.4° | 120.8° |
| C21 | C22 | N3 | H37 | 71.9° | 57.0° |
| C21 | C22 | N3 | C27 | 108.1° | 123.5° |
| N3 | C22 | C21 | H33 | 154.0° | 33.2° |
| N3 | C22 | C21 | H34 | 87.3° | 151.8° |
| N3 | C22 | H35 | H36 | 118.4° | 121.1° |
| C22 | N3 | H37 | C27 | 180.0° | 179.5° |
| C22 | N3 | C27 | O6 | 0.5° | 4.3° |
| C22 | N3 | C27 | C26 | 178.9° | 176.1° |
| H27 | N2 | C17 | H28 | 153.3° | 146.9° |
| H28 | C17 | C19 | H29 | 111.5° | 49.9° |
| H28 | C17 | C19 | H30 | 130.0° | 67.0° |
| H28 | C17 | N2 | C14 | 26.8° | 33.1° |
| H28 | C17 | C18 | N4 | 38.8° | 117.1° |
| H29 | C19 | C20 | H31 | 178.5° | 113.2° |
| H30 | C19 | C20 | H31 | 63.0° | 3.9° |
| H31 | C20 | O5 | H32 | 62.3° | 53.1° |
| H31 | C20 | C21 | H33 | 89.3° | 125.2° |
| H31 | C20 | C21 | H34 | 152.0° | 6.6° |
| H33 | C21 | C22 | H35 | 33.5° | 85.1° |
| H33 | C21 | C22 | H36 | 85.5° | 155.6° |
| H34 | C21 | C22 | H35 | 152.2° | 33.4° |
| H34 | C21 | C22 | H36 | 33.2° | 85.8° |
| H35 | C22 | N3 | H37 | 167.6° | 61.3° |
| H35 | C22 | N3 | C27 | 12.4° | 118.2° |
| H36 | C22 | N3 | H37 | 48.6° | 179.3° |
| H36 | C22 | N3 | C27 | 131.4° | 1.2° |
| H37 | N3 | C27 | O6 | 179.5° | 175.3° |
| H37 | N3 | C27 | C26 | 1.1° | 4.4° |
| C26 | C25 | C23 | H43 | 120.6° | 121.1° |
| C26 | C25 | C23 | H44 | 120.6° | 121.7° |
| C26 | C25 | C23 | C24 | 173.6° | 69.6° |
| C25 | C26 | C27 | O6 | 39.5° | 32.9° |
| C25 | C26 | C27 | H45 | 121.0° | 119.4° |
| C25 | C26 | C27 | H46 | 121.0° | 122.4° |
| C26 | C25 | C23 | N4 | 53.2° | 56.4° |
| C26 | C25 | C23 | H39 | 66.7° | 173.1° |
| C26 | C25 | H43 | H44 | 118.1° | 118.9° |
| C25 | C26 | H45 | H46 | 116.8° | 120.7° |
| C25 | C26 | C27 | N3 | 139.9° | 147.4° |
| C25 | C23 | C24 | N4 | 120.9° | 124.9° |
| C25 | C23 | C24 | H39 | 119.5° | 117.5° |
| C23 | C25 | C26 | C27 | 97.7° | 79.3° |
| C25 | C23 | N4 | H39 | 118.9° | 116.9° |
| C25 | C23 | N4 | H38 | 47.8° | 83.3° |
| C25 | C23 | C24 | H40 | 180.0° | 64.9° |
| C25 | C23 | C24 | H41 | 60.0° | 55.1° |
| C25 | C23 | C24 | H42 | 60.0° | 175.1° |
| C23 | C25 | H43 | H44 | 118.1° | 118.2° |
| C23 | C25 | C26 | H45 | 23.3° | 161.7° |
| C23 | C25 | C26 | H46 | 141.3° | 42.5° |
| C25 | C23 | N4 | C18 | 132.2° | 99.4° |
| C24 | C23 | N4 | H39 | 118.8° | 117.6° |
| C24 | C23 | N4 | H38 | 74.5° | 151.2° |
| C23 | C24 | H40 | H41 | 120.0° | 120.0° |
| C23 | C24 | H40 | H42 | 120.0° | 120.0° |
| C23 | C24 | H41 | H42 | 120.0° | 120.0° |
| C24 | C23 | C25 | H43 | 53.0° | 169.3° |
| C24 | C23 | C25 | H44 | 65.8° | 52.1° |
| C24 | C23 | N4 | C18 | 105.5° | 26.1° |
| O6 | C27 | C26 | N3 | 179.4° | 179.7° |
| O6 | C27 | C26 | H45 | 160.5° | 86.5° |
| O6 | C27 | C26 | H46 | 81.5° | 155.3° |
| C27 | C26 | C25 | H43 | 22.9° | 41.5° |
| C27 | C26 | C25 | H44 | 141.7° | 159.2° |
| C27 | C26 | H45 | H46 | 116.7° | 119.1° |
| C23 | N4 | H38 | C18 | 180.0° | 177.2° |
| N4 | C23 | C24 | H40 | 59.1° | 60.0° |
| N4 | C23 | C24 | H41 | 60.9° | 179.9° |
| N4 | C23 | C24 | H42 | 179.1° | 60.0° |
| N4 | C23 | C25 | H43 | 67.4° | 64.7° |
| N4 | C23 | C25 | H44 | 173.8° | 178.2° |
| H38 | N4 | C23 | H39 | 166.7° | 33.6° |
| H39 | C23 | C24 | H40 | 60.5° | 177.6° |
| H39 | C23 | C24 | H41 | 179.5° | 62.4° |
| H39 | C23 | C24 | H42 | 59.5° | 57.6° |
| H39 | C23 | C25 | H43 | 172.7° | 52.0° |
| H39 | C23 | C25 | H44 | 54.0° | 65.2° |
| H39 | C23 | N4 | C18 | 13.3° | 143.7° |
| H40 | C24 | H41 | H42 | 120.0° | 120.0° |
| H43 | C25 | C26 | H45 | 143.9° | 77.6° |
| H43 | C25 | C26 | H46 | 98.1° | 163.3° |
| H44 | C25 | C26 | H45 | 97.3° | 40.2° |
| H44 | C25 | C26 | H46 | 20.6° | 79.0° |
| H45 | C26 | C27 | N3 | 18.9° | 93.2° |
| H46 | C26 | C27 | N3 | 99.1° | 25.0° |
