PRD_000352
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O3 | doub | 1.21Å | 1.25Å | |
| N1 | C5 | sing | 1.46Å | 1.48Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.56Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | O4 | doub | 1.21Å | 1.25Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.47Å | 1.44Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.56Å | |
| C8 | C10 | sing | 1.53Å | 1.47Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | O5 | doub | 1.21Å | 1.22Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| N3 | C15 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.54Å | 1.52Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | O6 | doub | 1.21Å | 1.21Å | |
| C13 | C14 | sing | 1.55Å | 1.56Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.55Å | 1.45Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | C16 | sing | 1.47Å | 1.46Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | O7 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.53Å | 1.49Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.59Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | N5 | sing | 1.47Å | 1.54Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| N5 | H33 | sing | 1.01Å | 1.00Å | |
| N5 | H34 | sing | 1.01Å | 1.00Å | |
| N5 | H35 | sing | 1.01Å | 1.00Å | |
| N6 | C22 | sing | 1.40Å | 1.34Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | N7 | sing | 1.48Å | 1.42Å | |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| N7 | O8 | sing | 1.22Å | 1.24Å | |
| N7 | O9 | doub | 1.22Å | 1.24Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H39 | sing | 1.08Å | 1.08Å | |
| C27 | H40 | sing | 1.08Å | 1.08Å | |
| C4 | N1 | sing | 1.35Å | 1.47Å | |
| C17 | N6 | sing | 1.35Å | 1.88Å | |
| C6 | N2 | sing | 1.35Å | 1.34Å | |
| C9 | N3 | sing | 1.35Å | 1.35Å | |
| C12 | N4 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 119.0° | 120.0° |
| O1 | C1 | C2 | 119.7° | 120.0° |
| O2 | C1 | C2 | 121.3° | 120.0° |
| C1 | O2 | H1 | 109.5° | 117.0° |
| C1 | C2 | C3 | 111.6° | 109.4° |
| C1 | C2 | H2 | 108.9° | 109.4° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.4° |
| C2 | C3 | H4 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C4 | C3 | H4 | 109.1° | 109.4° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C3 | C4 | O3 | 122.0° | 120.0° |
| C3 | C4 | N1 | 100.9° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| O3 | C4 | N1 | 83.7° | 119.9° |
| C5 | N1 | H6 | 118.9° | 120.0° |
| N1 | C5 | C6 | 110.3° | 109.5° |
| N1 | C5 | C7 | 109.6° | 109.5° |
| N1 | C5 | H7 | 108.9° | 109.5° |
| C5 | N1 | C4 | 122.2° | 120.0° |
| H6 | N1 | C4 | 118.9° | 120.0° |
| C6 | C5 | C7 | 111.7° | 109.5° |
| C6 | C5 | H7 | 107.9° | 109.4° |
| C5 | C6 | O4 | 121.7° | 120.0° |
| C5 | C6 | N2 | 115.3° | 120.0° |
| C7 | C5 | H7 | 108.5° | 109.5° |
| C5 | C7 | H8 | 109.5° | 109.5° |
| C5 | C7 | H9 | 109.5° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.4° |
| O4 | C6 | N2 | 123.1° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H8 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| C8 | N2 | H11 | 118.4° | 120.0° |
| N2 | C8 | C9 | 112.2° | 109.5° |
| N2 | C8 | C10 | 109.2° | 109.5° |
| N2 | C8 | H12 | 108.2° | 109.4° |
| C8 | N2 | C6 | 123.3° | 120.0° |
| H11 | N2 | C6 | 118.4° | 120.1° |
| C9 | C8 | C10 | 112.4° | 109.5° |
| C9 | C8 | H12 | 106.8° | 109.4° |
| C8 | C9 | O5 | 121.3° | 120.0° |
| C8 | C9 | N3 | 118.2° | 120.0° |
| C10 | C8 | H12 | 107.8° | 109.5° |
| C8 | C10 | H13 | 109.5° | 109.4° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.5° |
| O5 | C9 | N3 | 120.4° | 120.0° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H13 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| C11 | N3 | C15 | 112.4° | 108.6° |
| N3 | C11 | C12 | 107.9° | 109.9° |
| N3 | C11 | C13 | 103.2° | 107.3° |
| N3 | C11 | H16 | 112.3° | 109.9° |
| C11 | N3 | C9 | 112.8° | 125.7° |
| N3 | C15 | C14 | 101.3° | 104.8° |
| N3 | C15 | H21 | 111.5° | 110.4° |
| N3 | C15 | H22 | 111.5° | 110.4° |
| C15 | N3 | C9 | 134.7° | 125.7° |
| C12 | C11 | C13 | 109.8° | 109.9° |
| C12 | C11 | H16 | 111.6° | 109.8° |
| C11 | C12 | O6 | 119.4° | 120.0° |
| C11 | C12 | N4 | 117.5° | 120.0° |
| C13 | C11 | H16 | 111.7° | 110.0° |
| C11 | C13 | C14 | 104.8° | 102.9° |
| C11 | C13 | H17 | 110.6° | 110.7° |
| C11 | C13 | H18 | 110.6° | 110.7° |
| O6 | C12 | N4 | 122.9° | 120.0° |
| C14 | C13 | H17 | 110.6° | 110.8° |
| C14 | C13 | H18 | 110.6° | 110.7° |
| C13 | C14 | C15 | 107.1° | 101.5° |
| C13 | C14 | H19 | 110.1° | 111.0° |
| C13 | C14 | H20 | 110.1° | 111.0° |
| H17 | C13 | H18 | 109.5° | 110.8° |
| C15 | C14 | H19 | 110.0° | 111.2° |
| C15 | C14 | H20 | 110.0° | 110.9° |
| C14 | C15 | H21 | 111.5° | 110.5° |
| C14 | C15 | H22 | 111.5° | 110.3° |
| H19 | C14 | H20 | 109.4° | 110.9° |
| H21 | C15 | H22 | 109.5° | 110.4° |
| C16 | N4 | H23 | 118.4° | 120.0° |
| N4 | C16 | C17 | 105.9° | 109.4° |
| N4 | C16 | C18 | 112.8° | 109.4° |
| N4 | C16 | H24 | 110.3° | 109.4° |
| C16 | N4 | C12 | 123.2° | 120.0° |
| H23 | N4 | C12 | 118.4° | 120.0° |
| C17 | C16 | C18 | 108.6° | 109.5° |
| C17 | C16 | H24 | 109.6° | 109.5° |
| C16 | C17 | O7 | 120.8° | 120.0° |
| C16 | C17 | N6 | 90.7° | 120.0° |
| C18 | C16 | H24 | 109.5° | 109.5° |
| C16 | C18 | C19 | 114.7° | 109.4° |
| C16 | C18 | H25 | 108.2° | 109.5° |
| C16 | C18 | H26 | 108.1° | 109.4° |
| O7 | C17 | N6 | 81.0° | 120.0° |
| C19 | C18 | H25 | 108.1° | 109.5° |
| C19 | C18 | H26 | 108.1° | 109.5° |
| C18 | C19 | C20 | 114.6° | 109.5° |
| C18 | C19 | H27 | 108.1° | 109.5° |
| C18 | C19 | H28 | 108.2° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.5° |
| C20 | C19 | H27 | 108.2° | 109.4° |
| C20 | C19 | H28 | 108.2° | 109.5° |
| C19 | C20 | C21 | 109.0° | 109.5° |
| C19 | C20 | H29 | 109.6° | 109.5° |
| C19 | C20 | H30 | 109.6° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| C21 | C20 | H29 | 109.6° | 109.5° |
| C21 | C20 | H30 | 109.6° | 109.5° |
| C20 | C21 | N5 | 120.1° | 109.4° |
| C20 | C21 | H31 | 106.8° | 109.5° |
| C20 | C21 | H32 | 106.7° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| N5 | C21 | H31 | 106.7° | 109.5° |
| N5 | C21 | H32 | 106.8° | 109.5° |
| C21 | N5 | H33 | 109.5° | 109.4° |
| C21 | N5 | H34 | 109.5° | 109.4° |
| C21 | N5 | H35 | 109.5° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| H33 | N5 | H34 | 109.4° | 109.4° |
| H33 | N5 | H35 | 109.5° | 109.5° |
| H34 | N5 | H35 | 109.5° | 109.5° |
| C22 | N6 | H36 | 120.5° | 119.9° |
| N6 | C22 | C23 | 117.8° | 120.1° |
| N6 | C22 | C27 | 119.6° | 120.1° |
| C22 | N6 | C17 | 118.9° | 120.0° |
| H36 | N6 | C17 | 120.5° | 120.0° |
| C23 | C22 | C27 | 122.5° | 119.9° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | H37 | 120.1° | 120.0° |
| C22 | C27 | C26 | 117.3° | 119.9° |
| C22 | C27 | H40 | 121.4° | 120.1° |
| C24 | C23 | H37 | 120.1° | 120.0° |
| C23 | C24 | C25 | 119.0° | 120.1° |
| C23 | C24 | H38 | 120.5° | 120.0° |
| C25 | C24 | H38 | 120.5° | 120.0° |
| C24 | C25 | N7 | 121.6° | 119.9° |
| C24 | C25 | C26 | 120.0° | 120.2° |
| N7 | C25 | C26 | 118.4° | 119.9° |
| C25 | N7 | O8 | 116.2° | 120.0° |
| C25 | N7 | O9 | 123.2° | 120.0° |
| C25 | C26 | C27 | 121.5° | 120.1° |
| C25 | C26 | H39 | 119.3° | 120.0° |
| O8 | N7 | O9 | 120.6° | 120.0° |
| C27 | C26 | H39 | 119.2° | 120.0° |
| C26 | C27 | H40 | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.6° | 179.7° |
| O1 | C1 | O2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | C3 | 66.0° | 0.0° |
| O1 | C1 | C2 | H2 | 54.3° | 120.0° |
| O1 | C1 | C2 | H3 | 173.7° | 120.0° |
| O2 | C1 | C2 | C3 | 113.7° | 179.7° |
| O2 | C1 | C2 | H2 | 126.0° | 60.3° |
| O2 | C1 | C2 | H3 | 6.6° | 59.7° |
| C2 | C1 | O2 | H1 | 179.7° | 179.7° |
| C1 | C2 | C3 | H2 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.0° |
| C1 | C2 | H2 | H3 | 119.1° | 120.0° |
| C1 | C2 | C3 | C4 | 28.4° | 180.0° |
| C1 | C2 | C3 | H4 | 91.9° | 60.0° |
| C1 | C2 | C3 | H5 | 148.6° | 60.0° |
| C3 | C2 | H2 | H3 | 119.0° | 120.0° |
| C2 | C3 | C4 | H4 | 120.3° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | H4 | H5 | 119.2° | 120.0° |
| C2 | C3 | C4 | O3 | 61.5° | 0.0° |
| C2 | C3 | C4 | N1 | 150.9° | 180.0° |
| H2 | C2 | C3 | C4 | 148.7° | 60.0° |
| H2 | C2 | C3 | H4 | 28.4° | 180.0° |
| H2 | C2 | C3 | H5 | 91.1° | 59.9° |
| H3 | C2 | C3 | C4 | 92.0° | 60.0° |
| H3 | C2 | C3 | H4 | 147.8° | 60.0° |
| H3 | C2 | C3 | H5 | 28.3° | 180.0° |
| C4 | C3 | H4 | H5 | 119.2° | 120.0° |
| C3 | C4 | O3 | N1 | 99.0° | 180.0° |
| C3 | C4 | N1 | C5 | 171.0° | 180.0° |
| C3 | C4 | N1 | H6 | 9.0° | 0.0° |
| H4 | C3 | C4 | O3 | 178.2° | 120.0° |
| H4 | C3 | C4 | N1 | 88.8° | 60.0° |
| H5 | C3 | C4 | O3 | 58.7° | 120.0° |
| H5 | C3 | C4 | N1 | 30.7° | 60.0° |
| O3 | C4 | N1 | C5 | 49.5° | 0.0° |
| O3 | C4 | N1 | H6 | 130.5° | 180.0° |
| C5 | N1 | H6 | C4 | 180.0° | 180.0° |
| N1 | C5 | C6 | C7 | 122.1° | 120.0° |
| N1 | C5 | C6 | H7 | 118.8° | 120.0° |
| N1 | C5 | C7 | H7 | 118.7° | 120.0° |
| N1 | C5 | C6 | O4 | 156.8° | 0.0° |
| N1 | C5 | C7 | H8 | 180.0° | 180.0° |
| N1 | C5 | C7 | H9 | 60.0° | 60.0° |
| N1 | C5 | C7 | H10 | 60.0° | 60.0° |
| N1 | C5 | C6 | N2 | 21.9° | 180.0° |
| H6 | N1 | C5 | C6 | 104.4° | 25.0° |
| H6 | N1 | C5 | C7 | 19.0° | 95.1° |
| H6 | N1 | C5 | H7 | 137.5° | 144.9° |
| C6 | C5 | C7 | H7 | 118.8° | 120.0° |
| C5 | C6 | O4 | N2 | 178.7° | 179.9° |
| C6 | C5 | C7 | H8 | 57.5° | 60.0° |
| C6 | C5 | C7 | H9 | 177.5° | 180.0° |
| C6 | C5 | C7 | H10 | 62.5° | 60.0° |
| C5 | C6 | N2 | C8 | 179.4° | 180.0° |
| C5 | C6 | N2 | H11 | 0.6° | 0.0° |
| C6 | C5 | N1 | C4 | 75.6° | 155.0° |
| C7 | C5 | C6 | O4 | 81.1° | 120.0° |
| C5 | C7 | H8 | H9 | 120.0° | 120.1° |
| C5 | C7 | H8 | H10 | 120.0° | 120.0° |
| C5 | C7 | H9 | H10 | 120.0° | 120.0° |
| C7 | C5 | N1 | C4 | 161.1° | 85.0° |
| C7 | C5 | C6 | N2 | 100.1° | 60.0° |
| H7 | C5 | C6 | O4 | 38.0° | 120.0° |
| H7 | C5 | C7 | H8 | 61.2° | 60.0° |
| H7 | C5 | C7 | H9 | 58.8° | 60.0° |
| H7 | C5 | C7 | H10 | 178.8° | 180.0° |
| H7 | C5 | N1 | C4 | 42.6° | 35.0° |
| H7 | C5 | C6 | N2 | 140.7° | 60.0° |
| O4 | C6 | N2 | C8 | 1.9° | 0.1° |
| O4 | C6 | N2 | H11 | 178.2° | 180.0° |
| H8 | C7 | H9 | H10 | 120.0° | 119.9° |
| C8 | N2 | H11 | C6 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 123.5° | 120.1° |
| N2 | C8 | C9 | H12 | 118.4° | 119.9° |
| N2 | C8 | C10 | H12 | 117.4° | 120.0° |
| N2 | C8 | C9 | O5 | 26.3° | 25.2° |
| N2 | C8 | C10 | H13 | 180.0° | 65.0° |
| N2 | C8 | C10 | H14 | 60.0° | 175.0° |
| N2 | C8 | C10 | H15 | 60.0° | 54.9° |
| N2 | C8 | C9 | N3 | 151.2° | 154.7° |
| H11 | N2 | C8 | C9 | 31.7° | 25.0° |
| H11 | N2 | C8 | C10 | 93.6° | 95.0° |
| H11 | N2 | C8 | H12 | 149.3° | 145.0° |
| C9 | C8 | C10 | H12 | 117.5° | 120.0° |
| C8 | C9 | O5 | N3 | 177.4° | 180.0° |
| C9 | C8 | C10 | H13 | 54.8° | 55.1° |
| C9 | C8 | C10 | H14 | 174.8° | 64.9° |
| C9 | C8 | C10 | H15 | 65.2° | 175.0° |
| C8 | C9 | N3 | C11 | 175.0° | 175.3° |
| C8 | C9 | N3 | C15 | 8.2° | 4.4° |
| C9 | C8 | N2 | C6 | 148.3° | 155.0° |
| C10 | C8 | C9 | O5 | 97.2° | 94.8° |
| C8 | C10 | H13 | H14 | 120.0° | 120.0° |
| C8 | C10 | H13 | H15 | 120.0° | 119.9° |
| C8 | C10 | H14 | H15 | 120.0° | 120.1° |
| C10 | C8 | N2 | C6 | 86.4° | 84.9° |
| C10 | C8 | C9 | N3 | 85.2° | 85.2° |
| H12 | C8 | C9 | O5 | 144.7° | 145.2° |
| H12 | C8 | C10 | H13 | 62.6° | 175.0° |
| H12 | C8 | C10 | H14 | 57.4° | 55.0° |
| H12 | C8 | C10 | H15 | 177.4° | 65.1° |
| H12 | C8 | N2 | C6 | 30.8° | 35.1° |
| H12 | C8 | C9 | N3 | 32.8° | 34.8° |
| O5 | C9 | N3 | C11 | 2.5° | 4.7° |
| O5 | C9 | N3 | C15 | 174.2° | 175.6° |
| H13 | C10 | H14 | H15 | 120.0° | 120.0° |
| C11 | N3 | C15 | C9 | 176.8° | 179.7° |
| N3 | C11 | C12 | C13 | 111.8° | 117.8° |
| N3 | C11 | C12 | H16 | 123.9° | 121.0° |
| N3 | C11 | C13 | H16 | 120.8° | 119.5° |
| N3 | C11 | C12 | O6 | 37.4° | 0.0° |
| N3 | C11 | C13 | C14 | 3.6° | 22.2° |
| N3 | C11 | C13 | H17 | 115.7° | 140.6° |
| N3 | C11 | C13 | H18 | 122.8° | 96.2° |
| C11 | N3 | C15 | C14 | 32.0° | 24.5° |
| C11 | N3 | C15 | H21 | 150.7° | 94.5° |
| C11 | N3 | C15 | H22 | 86.6° | 143.2° |
| N3 | C11 | C12 | N4 | 137.6° | 180.0° |
| C15 | N3 | C11 | C12 | 98.7° | 120.7° |
| C15 | N3 | C11 | C13 | 17.5° | 1.3° |
| C15 | N3 | C11 | H16 | 137.8° | 118.3° |
| N3 | C15 | C14 | C13 | 32.5° | 37.3° |
| N3 | C15 | C14 | H21 | 118.6° | 118.9° |
| N3 | C15 | C14 | H22 | 118.7° | 118.8° |
| N3 | C15 | C14 | H19 | 152.1° | 80.7° |
| N3 | C15 | C14 | H20 | 87.2° | 155.3° |
| N3 | C15 | H21 | H22 | 123.8° | 122.3° |
| C12 | C11 | C13 | H16 | 124.4° | 121.1° |
| C11 | C12 | O6 | N4 | 174.7° | 180.0° |
| C12 | C11 | C13 | C14 | 118.4° | 97.2° |
| C12 | C11 | C13 | H17 | 0.9° | 21.2° |
| C12 | C11 | C13 | H18 | 122.4° | 144.4° |
| C11 | C12 | N4 | C16 | 173.0° | 180.0° |
| C11 | C12 | N4 | H23 | 7.0° | 0.0° |
| C12 | C11 | N3 | C9 | 78.8° | 59.5° |
| C13 | C11 | C12 | O6 | 74.4° | 117.8° |
| C11 | C13 | C14 | H17 | 119.2° | 118.3° |
| C11 | C13 | C14 | H18 | 119.3° | 118.3° |
| C11 | C13 | H17 | H18 | 122.2° | 123.2° |
| C11 | C13 | C14 | C15 | 23.4° | 35.7° |
| C11 | C13 | C14 | H19 | 143.0° | 82.6° |
| C11 | C13 | C14 | H20 | 96.3° | 153.6° |
| C13 | C11 | N3 | C9 | 165.0° | 179.0° |
| C13 | C11 | C12 | N4 | 110.6° | 62.2° |
| H16 | C11 | C12 | O6 | 161.2° | 121.0° |
| H16 | C11 | C13 | C14 | 117.3° | 141.7° |
| H16 | C11 | C13 | H17 | 123.5° | 99.9° |
| H16 | C11 | C13 | H18 | 2.0° | 23.3° |
| H16 | C11 | N3 | C9 | 44.7° | 61.4° |
| H16 | C11 | C12 | N4 | 13.8° | 59.0° |
| O6 | C12 | N4 | C16 | 12.2° | 0.0° |
| O6 | C12 | N4 | H23 | 167.8° | 180.0° |
| C14 | C13 | H17 | H18 | 122.2° | 123.3° |
| C13 | C14 | C15 | H19 | 119.6° | 118.1° |
| C13 | C14 | C15 | H20 | 119.7° | 118.0° |
| C13 | C14 | H19 | H20 | 121.1° | 123.9° |
| C13 | C14 | C15 | H21 | 151.1° | 81.6° |
| C13 | C14 | C15 | H22 | 86.2° | 156.1° |
| H17 | C13 | C14 | C15 | 95.9° | 154.0° |
| H17 | C13 | C14 | H19 | 23.8° | 35.7° |
| H17 | C13 | C14 | H20 | 144.5° | 88.1° |
| H18 | C13 | C14 | C15 | 142.7° | 82.6° |
| H18 | C13 | C14 | H19 | 97.7° | 159.1° |
| H18 | C13 | C14 | H20 | 23.0° | 35.3° |
| C15 | C14 | H19 | H20 | 121.1° | 124.0° |
| C14 | C15 | H21 | H22 | 123.8° | 122.3° |
| C14 | C15 | N3 | C9 | 151.2° | 155.8° |
| H19 | C14 | C15 | H21 | 89.2° | 160.3° |
| H19 | C14 | C15 | H22 | 33.4° | 38.0° |
| H20 | C14 | C15 | H21 | 31.5° | 36.4° |
| H20 | C14 | C15 | H22 | 154.1° | 85.9° |
| H21 | C15 | N3 | C9 | 32.6° | 85.2° |
| H22 | C15 | N3 | C9 | 90.1° | 37.1° |
| C16 | N4 | H23 | C12 | 180.0° | 180.0° |
| N4 | C16 | C17 | C18 | 121.4° | 119.9° |
| N4 | C16 | C17 | H24 | 119.0° | 120.0° |
| N4 | C16 | C18 | H24 | 123.2° | 120.0° |
| N4 | C16 | C17 | O7 | 61.2° | 0.0° |
| N4 | C16 | C18 | C19 | 50.5° | 65.0° |
| N4 | C16 | C18 | H25 | 70.2° | 55.0° |
| N4 | C16 | C18 | H26 | 171.3° | 175.0° |
| N4 | C16 | C17 | N6 | 141.1° | 180.0° |
| H23 | N4 | C16 | C17 | 28.0° | 25.0° |
| H23 | N4 | C16 | C18 | 90.7° | 95.0° |
| H23 | N4 | C16 | H24 | 146.6° | 145.0° |
| C17 | C16 | C18 | H24 | 119.7° | 120.1° |
| C16 | C17 | O7 | N6 | 85.4° | 180.0° |
| C17 | C16 | C18 | C19 | 167.6° | 175.0° |
| C17 | C16 | C18 | H25 | 46.9° | 64.9° |
| C17 | C16 | C18 | H26 | 71.6° | 55.1° |
| C16 | C17 | N6 | C22 | 172.8° | 175.5° |
| C16 | C17 | N6 | H36 | 7.2° | 4.6° |
| C17 | C16 | N4 | C12 | 152.0° | 155.0° |
| C18 | C16 | C17 | O7 | 177.4° | 119.9° |
| C16 | C18 | C19 | H25 | 120.8° | 120.0° |
| C16 | C18 | C19 | H26 | 120.8° | 119.9° |
| C16 | C18 | H25 | H26 | 117.6° | 120.0° |
| C16 | C18 | C19 | C20 | 160.5° | 180.0° |
| C16 | C18 | C19 | H27 | 39.8° | 60.0° |
| C16 | C18 | C19 | H28 | 78.7° | 60.0° |
| C18 | C16 | C17 | N6 | 97.6° | 60.0° |
| C18 | C16 | N4 | C12 | 89.3° | 85.0° |
| H24 | C16 | C17 | O7 | 57.8° | 120.0° |
| H24 | C16 | C18 | C19 | 72.7° | 54.9° |
| H24 | C16 | C18 | H25 | 166.5° | 175.0° |
| H24 | C16 | C18 | H26 | 48.1° | 65.0° |
| H24 | C16 | C17 | N6 | 22.0° | 60.0° |
| H24 | C16 | N4 | C12 | 33.4° | 35.0° |
| O7 | C17 | N6 | C22 | 66.1° | 4.5° |
| O7 | C17 | N6 | H36 | 113.9° | 175.4° |
| C19 | C18 | H25 | H26 | 117.6° | 120.0° |
| C18 | C19 | C20 | H27 | 120.7° | 120.0° |
| C18 | C19 | C20 | H28 | 120.8° | 120.0° |
| C18 | C19 | H27 | H28 | 117.6° | 120.1° |
| C18 | C19 | C20 | C21 | 153.4° | 180.0° |
| C18 | C19 | C20 | H29 | 86.6° | 60.0° |
| C18 | C19 | C20 | H30 | 33.5° | 60.0° |
| H25 | C18 | C19 | C20 | 78.7° | 60.0° |
| H25 | C18 | C19 | H27 | 160.5° | 179.9° |
| H25 | C18 | C19 | H28 | 42.1° | 60.0° |
| H26 | C18 | C19 | C20 | 39.8° | 60.0° |
| H26 | C18 | C19 | H27 | 81.0° | 59.9° |
| H26 | C18 | C19 | H28 | 160.5° | 180.0° |
| C20 | C19 | H27 | H28 | 117.7° | 120.0° |
| C19 | C20 | C21 | H29 | 119.9° | 120.0° |
| C19 | C20 | C21 | H30 | 119.9° | 120.0° |
| C19 | C20 | H29 | H30 | 120.2° | 120.0° |
| C19 | C20 | C21 | N5 | 87.4° | 180.0° |
| C19 | C20 | C21 | H31 | 34.1° | 60.0° |
| C19 | C20 | C21 | H32 | 151.1° | 60.0° |
| H27 | C19 | C20 | C21 | 32.7° | 60.0° |
| H27 | C19 | C20 | H29 | 152.6° | 180.0° |
| H27 | C19 | C20 | H30 | 87.2° | 60.0° |
| H28 | C19 | C20 | C21 | 85.8° | 60.0° |
| H28 | C19 | C20 | H29 | 34.1° | 60.0° |
| H28 | C19 | C20 | H30 | 154.3° | 180.0° |
| C21 | C20 | H29 | H30 | 120.2° | 120.0° |
| C20 | C21 | N5 | H31 | 121.5° | 120.0° |
| C20 | C21 | N5 | H32 | 121.5° | 120.0° |
| C20 | C21 | H31 | H32 | 115.2° | 120.0° |
| C20 | C21 | N5 | H33 | 180.0° | 180.0° |
| C20 | C21 | N5 | H34 | 60.0° | 60.0° |
| C20 | C21 | N5 | H35 | 60.0° | 60.0° |
| H29 | C20 | C21 | N5 | 152.7° | 60.0° |
| H29 | C20 | C21 | H31 | 85.9° | NaN° |
| H29 | C20 | C21 | H32 | 31.2° | 60.0° |
| H30 | C20 | C21 | N5 | 32.5° | 60.0° |
| H30 | C20 | C21 | H31 | 154.0° | 60.0° |
| H30 | C20 | C21 | H32 | 89.0° | 180.0° |
| N5 | C21 | H31 | H32 | 115.2° | 120.0° |
| C21 | N5 | H33 | H34 | 120.0° | 119.9° |
| C21 | N5 | H33 | H35 | 120.0° | 120.0° |
| C21 | N5 | H34 | H35 | 120.0° | 120.0° |
| H31 | C21 | N5 | H33 | 58.5° | 60.0° |
| H31 | C21 | N5 | H34 | 178.5° | 180.0° |
| H31 | C21 | N5 | H35 | 61.5° | 60.0° |
| H32 | C21 | N5 | H33 | 58.5° | 59.9° |
| H32 | C21 | N5 | H34 | 61.5° | 60.0° |
| H32 | C21 | N5 | H35 | 178.5° | 180.0° |
| H33 | N5 | H34 | H35 | 120.0° | 120.1° |
| C22 | N6 | H36 | C17 | 180.0° | 179.9° |
| N6 | C22 | C23 | C27 | 179.2° | 179.8° |
| N6 | C22 | C23 | C24 | 179.6° | 179.9° |
| N6 | C22 | C23 | H37 | 0.4° | 0.0° |
| N6 | C22 | C27 | C26 | 179.8° | 179.7° |
| N6 | C22 | C27 | H40 | 0.2° | 0.1° |
| H36 | N6 | C22 | C23 | 31.5° | 144.9° |
| H36 | N6 | C22 | C27 | 149.2° | 34.9° |
| C22 | C23 | C24 | H37 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H38 | 179.8° | 179.9° |
| C23 | C22 | C27 | C26 | 1.0° | 0.5° |
| C23 | C22 | C27 | H40 | 179.0° | 179.7° |
| C23 | C22 | N6 | C17 | 148.5° | 35.1° |
| C27 | C22 | C23 | C24 | 1.2° | 0.3° |
| C27 | C22 | C23 | H37 | 178.9° | 179.8° |
| C22 | C27 | C26 | C25 | 0.1° | 0.4° |
| C22 | C27 | C26 | H40 | 180.0° | 179.8° |
| C22 | C27 | C26 | H39 | 179.9° | 179.7° |
| C27 | C22 | N6 | C17 | 30.8° | 145.1° |
| C23 | C24 | C25 | H38 | 180.0° | 179.9° |
| C23 | C24 | C25 | N7 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.8° | 0.1° |
| H37 | C23 | C24 | C25 | 179.8° | 179.9° |
| H37 | C23 | C24 | H38 | 0.2° | 0.0° |
| C24 | C25 | N7 | C26 | 179.1° | 179.9° |
| C24 | C25 | N7 | O8 | 166.4° | 0.1° |
| C24 | C25 | N7 | O9 | 14.3° | 180.0° |
| C24 | C25 | C26 | C27 | 1.0° | 0.1° |
| C24 | C25 | C26 | H39 | 179.0° | 180.0° |
| H38 | C24 | C25 | N7 | 0.0° | 0.1° |
| H38 | C24 | C25 | C26 | 179.2° | 180.0° |
| C25 | N7 | O8 | O9 | 179.3° | 179.9° |
| N7 | C25 | C26 | C27 | 179.8° | 179.8° |
| N7 | C25 | C26 | H39 | 0.2° | 0.1° |
| C26 | C25 | N7 | O8 | 12.7° | 180.0° |
| C26 | C25 | N7 | O9 | 166.5° | 0.1° |
| C25 | C26 | C27 | H39 | 180.0° | 179.9° |
| C25 | C26 | C27 | H40 | 179.9° | 179.8° |
| H39 | C26 | C27 | H40 | 0.1° | 0.1° |
