PRD_002528
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.18Å | |
| N2 | C5 | sing | 1.47Å | 1.44Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | C6 | doub | 1.21Å | 1.19Å | |
| C12 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | C13 | sing | 1.47Å | 1.66Å | |
| N3 | C17 | sing | 1.47Å | 1.32Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.54Å | 1.34Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.19Å | |
| C15 | C16 | sing | 1.55Å | 1.58Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.55Å | 1.60Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| N4 | C21 | sing | 1.46Å | 1.45Å | |
| C21 | C20 | sing | 1.51Å | 1.55Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C24 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.54Å | 1.51Å | |
| C19 | C23 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | O6 | sing | 1.36Å | 1.40Å | |
| O6 | S1 | sing | 1.52Å | 1.66Å | |
| S1 | O5 | doub | 1.42Å | 1.51Å | |
| S1 | O4 | doub | 1.42Å | 1.51Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H34 | sing | 1.08Å | 1.08Å | |
| C25 | H35 | sing | 1.08Å | 1.08Å | |
| C26 | H36 | sing | 1.08Å | 1.08Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å | |
| S1 | F1 | sing | 1.61Å | 71.77Å | |
| C4 | N2 | sing | 1.35Å | 1.44Å | |
| C6 | N3 | sing | 1.35Å | 1.44Å | |
| C14 | N4 | sing | 1.35Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 108.8° | 111.0° |
| C1 | N1 | H1 | 109.6° | 111.1° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| C2 | N1 | H1 | 109.6° | 111.0° |
| N1 | C2 | C3 | 111.1° | 109.4° |
| N1 | C2 | C4 | 108.5° | 109.5° |
| N1 | C2 | H5 | 110.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| C3 | C2 | C4 | 107.8° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C4 | C2 | H5 | 109.6° | 109.5° |
| C2 | C4 | O1 | 121.6° | 120.0° |
| C2 | C4 | N2 | 119.4° | 120.0° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.4° |
| O1 | C4 | N2 | 119.1° | 120.0° |
| C5 | N2 | H9 | 122.1° | 119.9° |
| N2 | C5 | C7 | 111.2° | 109.4° |
| N2 | C5 | C6 | 106.4° | 109.5° |
| N2 | C5 | H10 | 110.5° | 109.5° |
| C5 | N2 | C4 | 115.8° | 120.0° |
| H9 | N2 | C4 | 122.1° | 120.0° |
| C7 | C5 | C6 | 110.0° | 109.5° |
| C7 | C5 | H10 | 109.3° | 109.5° |
| C5 | C7 | C12 | 110.5° | 109.5° |
| C5 | C7 | C8 | 109.8° | 109.5° |
| C5 | C7 | H11 | 108.2° | 109.4° |
| C6 | C5 | H10 | 109.5° | 109.5° |
| C5 | C6 | O2 | 120.4° | 120.0° |
| C5 | C6 | N3 | 119.2° | 120.0° |
| O2 | C6 | N3 | 120.4° | 120.0° |
| C12 | C7 | C8 | 111.7° | 109.5° |
| C12 | C7 | H11 | 108.3° | 109.5° |
| C7 | C12 | C11 | 109.8° | 109.5° |
| C7 | C12 | H20 | 109.4° | 109.5° |
| C7 | C12 | H21 | 109.4° | 109.5° |
| C8 | C7 | H11 | 108.3° | 109.5° |
| C7 | C8 | C9 | 109.6° | 109.5° |
| C7 | C8 | H12 | 109.4° | 109.4° |
| C7 | C8 | H13 | 109.4° | 109.5° |
| C9 | C8 | H12 | 109.4° | 109.5° |
| C9 | C8 | H13 | 109.4° | 109.5° |
| C8 | C9 | C10 | 111.9° | 109.4° |
| C8 | C9 | H14 | 108.9° | 109.5° |
| C8 | C9 | H15 | 108.8° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| C10 | C9 | H14 | 108.9° | 109.5° |
| C10 | C9 | H15 | 108.9° | 109.5° |
| C9 | C10 | C11 | 113.8° | 109.5° |
| C9 | C10 | H16 | 108.4° | 109.5° |
| C9 | C10 | H17 | 108.4° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| C11 | C10 | H16 | 108.4° | 109.5° |
| C11 | C10 | H17 | 108.4° | 109.4° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C10 | C11 | H18 | 108.8° | 109.5° |
| C10 | C11 | H19 | 108.8° | 109.5° |
| H16 | C10 | H17 | 109.4° | 109.5° |
| C12 | C11 | H18 | 108.8° | 109.5° |
| C12 | C11 | H19 | 108.8° | 109.5° |
| C11 | C12 | H20 | 109.4° | 109.4° |
| C11 | C12 | H21 | 109.4° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| C13 | N3 | C17 | 108.4° | 108.7° |
| N3 | C13 | C14 | 108.5° | 109.9° |
| N3 | C13 | C15 | 107.7° | 107.3° |
| N3 | C13 | H22 | 107.6° | 109.9° |
| C13 | N3 | C6 | 124.4° | 125.6° |
| N3 | C17 | C16 | 105.3° | 104.7° |
| N3 | C17 | H27 | 110.5° | 110.4° |
| N3 | C17 | H28 | 110.5° | 110.3° |
| C17 | N3 | C6 | 127.3° | 125.7° |
| C14 | C13 | C15 | 111.4° | 109.8° |
| C14 | C13 | H22 | 109.5° | 109.8° |
| C13 | C14 | O3 | 121.9° | 120.0° |
| C13 | C14 | N4 | 117.8° | 120.1° |
| C15 | C13 | H22 | 111.9° | 110.0° |
| C13 | C15 | C16 | 104.0° | 102.9° |
| C13 | C15 | H23 | 110.8° | 110.7° |
| C13 | C15 | H24 | 110.8° | 110.7° |
| O3 | C14 | N4 | 120.3° | 120.0° |
| C16 | C15 | H23 | 110.8° | 110.8° |
| C16 | C15 | H24 | 110.8° | 110.8° |
| C15 | C16 | C17 | 103.2° | 101.5° |
| C15 | C16 | H25 | 111.0° | 111.0° |
| C15 | C16 | H26 | 111.0° | 111.0° |
| H23 | C15 | H24 | 109.5° | 110.7° |
| C17 | C16 | H25 | 111.0° | 111.2° |
| C17 | C16 | H26 | 111.0° | 110.9° |
| C16 | C17 | H27 | 110.5° | 110.5° |
| C16 | C17 | H28 | 110.5° | 110.3° |
| H25 | C16 | H26 | 109.4° | 110.9° |
| H27 | C17 | H28 | 109.5° | 110.4° |
| N4 | C21 | C20 | 107.2° | 110.3° |
| N4 | C21 | C22 | 106.9° | 110.3° |
| N4 | C21 | H29 | 113.3° | 110.3° |
| C21 | N4 | H37 | 119.2° | 120.0° |
| C21 | N4 | C14 | 121.6° | 120.0° |
| C20 | C21 | C22 | 104.9° | 105.2° |
| C21 | C20 | C24 | 129.8° | 130.4° |
| C21 | C20 | C19 | 109.0° | 109.7° |
| C20 | C21 | H29 | 111.8° | 110.3° |
| C21 | C22 | C23 | 104.5° | 102.4° |
| C22 | C21 | H29 | 112.2° | 110.4° |
| C21 | C22 | H30 | 110.7° | 110.8° |
| C21 | C22 | H31 | 110.7° | 110.8° |
| C20 | C24 | C25 | 118.9° | 120.4° |
| C24 | C20 | C19 | 121.2° | 119.9° |
| C20 | C24 | H34 | 120.5° | 119.8° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C25 | C24 | H34 | 120.5° | 119.8° |
| C24 | C25 | H35 | 120.0° | 120.0° |
| C20 | C19 | C23 | 108.6° | 109.8° |
| C20 | C19 | C18 | 119.8° | 119.8° |
| C25 | C26 | C18 | 120.9° | 119.8° |
| C26 | C25 | H35 | 120.0° | 120.0° |
| C25 | C26 | H36 | 119.5° | 120.1° |
| C22 | C23 | C19 | 105.9° | 105.2° |
| C23 | C22 | H30 | 110.7° | 110.9° |
| C23 | C22 | H31 | 110.7° | 110.9° |
| C22 | C23 | H32 | 110.4° | 110.3° |
| C22 | C23 | H33 | 110.4° | 110.3° |
| C23 | C19 | C18 | 131.6° | 130.4° |
| C19 | C23 | H32 | 110.4° | 110.3° |
| C19 | C23 | H33 | 110.4° | 110.3° |
| C19 | C18 | C26 | 119.2° | 120.1° |
| C19 | C18 | O6 | 119.9° | 120.0° |
| C26 | C18 | O6 | 120.8° | 119.9° |
| C18 | C26 | H36 | 119.5° | 120.1° |
| C18 | O6 | S1 | 118.8° | 114.0° |
| O6 | S1 | O5 | 110.9° | 106.4° |
| O6 | S1 | O4 | 111.6° | 106.4° |
| O6 | S1 | F1 | 31.2° | 107.2° |
| O5 | S1 | O4 | 100.2° | 123.2° |
| O5 | S1 | F1 | 106.3° | 106.4° |
| O4 | S1 | F1 | 140.7° | 106.4° |
| H30 | C22 | H31 | 109.5° | 110.9° |
| H32 | C23 | H33 | 109.4° | 110.4° |
| H37 | N4 | C14 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 119.9° | 124.0° |
| N1 | C1 | H2 | H3 | 120.0° | 119.9° |
| N1 | C1 | H2 | H4 | 120.0° | 120.0° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 164.1° | 85.0° |
| C1 | N1 | C2 | C4 | 77.7° | 155.0° |
| C1 | N1 | C2 | H5 | 42.4° | 35.0° |
| C2 | N1 | C1 | H2 | 180.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 180.0° |
| C2 | N1 | C1 | H4 | 60.0° | 60.1° |
| N1 | C2 | C3 | C4 | 118.7° | 120.0° |
| N1 | C2 | C3 | H5 | 122.3° | 119.9° |
| N1 | C2 | C4 | H5 | 120.7° | 120.0° |
| N1 | C2 | C3 | H6 | 180.0° | 180.0° |
| N1 | C2 | C3 | H7 | 60.0° | 59.9° |
| N1 | C2 | C3 | H8 | 60.0° | 60.0° |
| N1 | C2 | C4 | O1 | 21.6° | 0.0° |
| N1 | C2 | C4 | N2 | 158.4° | 180.0° |
| H1 | N1 | C1 | H2 | 60.1° | 176.0° |
| H1 | N1 | C1 | H3 | 59.9° | 56.1° |
| H1 | N1 | C1 | H4 | 179.9° | 63.9° |
| H1 | N1 | C2 | C3 | 44.2° | 39.0° |
| H1 | N1 | C2 | C4 | 162.4° | 81.0° |
| H1 | N1 | C2 | H5 | 77.5° | 159.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C3 | C2 | C4 | H5 | 119.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C2 | C3 | H6 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C3 | C2 | C4 | O1 | 98.7° | 120.0° |
| C3 | C2 | C4 | N2 | 81.2° | 60.0° |
| C4 | C2 | C3 | H6 | 61.3° | 60.0° |
| C4 | C2 | C3 | H7 | 178.7° | 180.0° |
| C4 | C2 | C3 | H8 | 58.7° | 60.0° |
| C2 | C4 | O1 | N2 | 180.0° | 180.0° |
| C2 | C4 | N2 | C5 | 179.0° | 180.0° |
| C2 | C4 | N2 | H9 | 1.0° | 0.1° |
| H5 | C2 | C3 | H6 | 57.7° | 60.1° |
| H5 | C2 | C3 | H7 | 62.3° | 60.0° |
| H5 | C2 | C3 | H8 | 177.8° | 179.9° |
| H5 | C2 | C4 | O1 | 142.3° | 120.0° |
| H5 | C2 | C4 | N2 | 37.7° | 60.0° |
| H6 | C3 | H7 | H8 | 120.0° | 120.0° |
| O1 | C4 | N2 | C5 | 0.9° | 0.0° |
| O1 | C4 | N2 | H9 | 179.0° | 179.9° |
| C5 | N2 | H9 | C4 | 180.0° | 179.9° |
| N2 | C5 | C7 | C6 | 117.6° | 120.0° |
| N2 | C5 | C7 | H10 | 122.2° | 120.0° |
| N2 | C5 | C6 | H10 | 119.3° | 120.0° |
| N2 | C5 | C6 | O2 | 19.7° | 26.0° |
| N2 | C5 | C7 | C12 | 64.3° | 53.9° |
| N2 | C5 | C7 | C8 | 59.4° | 66.1° |
| N2 | C5 | C7 | H11 | 177.3° | 174.0° |
| N2 | C5 | C6 | N3 | 160.1° | 154.0° |
| H9 | N2 | C5 | C7 | 73.8° | 95.1° |
| H9 | N2 | C5 | C6 | 46.0° | 24.9° |
| H9 | N2 | C5 | H10 | 164.7° | 144.9° |
| C7 | C5 | C6 | H10 | 120.1° | 120.0° |
| C7 | C5 | C6 | O2 | 100.8° | 94.0° |
| C5 | C7 | C12 | C8 | 122.5° | 120.0° |
| C5 | C7 | C12 | H11 | 118.4° | 120.0° |
| C5 | C7 | C8 | H11 | 117.9° | 120.0° |
| C5 | C7 | C8 | C9 | 177.1° | 180.0° |
| C5 | C7 | C8 | H12 | 57.1° | 60.0° |
| C5 | C7 | C8 | H13 | 62.8° | 60.0° |
| C5 | C7 | C12 | C11 | 178.0° | 180.0° |
| C5 | C7 | C12 | H20 | 61.9° | 60.0° |
| C5 | C7 | C12 | H21 | 58.0° | 60.0° |
| C7 | C5 | N2 | C4 | 106.2° | 85.0° |
| C7 | C5 | C6 | N3 | 79.3° | 86.0° |
| C5 | C6 | O2 | N3 | 179.8° | 180.0° |
| C6 | C5 | C7 | C12 | 53.3° | 66.1° |
| C6 | C5 | C7 | C8 | 176.9° | 173.9° |
| C6 | C5 | C7 | H11 | 65.1° | 54.0° |
| C5 | C6 | N3 | C13 | 179.8° | 175.7° |
| C5 | C6 | N3 | C17 | 0.3° | 4.0° |
| C6 | C5 | N2 | C4 | 134.0° | 155.0° |
| H10 | C5 | C6 | O2 | 139.1° | 146.0° |
| H10 | C5 | C7 | C12 | 173.5° | 173.9° |
| H10 | C5 | C7 | C8 | 62.9° | 53.9° |
| H10 | C5 | C7 | H11 | 55.1° | 66.1° |
| H10 | C5 | N2 | C4 | 15.3° | 35.0° |
| H10 | C5 | C6 | N3 | 40.8° | 34.0° |
| O2 | C6 | N3 | C13 | 0.4° | 4.3° |
| O2 | C6 | N3 | C17 | 179.5° | 176.0° |
| C12 | C7 | C8 | H11 | 119.1° | 120.1° |
| C12 | C7 | C8 | C9 | 59.9° | 60.1° |
| C12 | C7 | C8 | H12 | 180.0° | 180.0° |
| C12 | C7 | C8 | H13 | 60.1° | 60.0° |
| C7 | C12 | C11 | C10 | 53.2° | 60.0° |
| C7 | C12 | C11 | H20 | 120.0° | 120.0° |
| C7 | C12 | C11 | H21 | 120.0° | 120.0° |
| C7 | C12 | C11 | H18 | 67.2° | 60.0° |
| C7 | C12 | C11 | H19 | 173.6° | 180.0° |
| C7 | C12 | H20 | H21 | 119.8° | 120.1° |
| C7 | C8 | C9 | H12 | 120.0° | 120.0° |
| C7 | C8 | C9 | H13 | 120.0° | 120.1° |
| C7 | C8 | H12 | H13 | 119.9° | 120.0° |
| C7 | C8 | C9 | C10 | 54.1° | 60.0° |
| C7 | C8 | C9 | H14 | 66.3° | 60.0° |
| C7 | C8 | C9 | H15 | 174.5° | 180.0° |
| C8 | C7 | C12 | C11 | 59.5° | 60.0° |
| C8 | C7 | C12 | H20 | 60.6° | 60.0° |
| C8 | C7 | C12 | H21 | 179.5° | 180.0° |
| H11 | C7 | C8 | C9 | 59.2° | 60.0° |
| H11 | C7 | C8 | H12 | 60.8° | 60.0° |
| H11 | C7 | C8 | H13 | 179.2° | 179.9° |
| H11 | C7 | C12 | C11 | 59.7° | 60.0° |
| H11 | C7 | C12 | H20 | 179.7° | 180.0° |
| H11 | C7 | C12 | H21 | 60.4° | 59.9° |
| C9 | C8 | H12 | H13 | 119.9° | 120.0° |
| C8 | C9 | C10 | H14 | 120.4° | 120.1° |
| C8 | C9 | C10 | H15 | 120.3° | 120.0° |
| C8 | C9 | H14 | H15 | 118.9° | 120.0° |
| C8 | C9 | C10 | C11 | 50.1° | 60.0° |
| C8 | C9 | C10 | H16 | 170.7° | 180.0° |
| C8 | C9 | C10 | H17 | 70.6° | 59.9° |
| H12 | C8 | C9 | C10 | 174.1° | 180.0° |
| H12 | C8 | C9 | H14 | 53.8° | 60.0° |
| H12 | C8 | C9 | H15 | 65.5° | 60.0° |
| H13 | C8 | C9 | C10 | 65.9° | 60.0° |
| H13 | C8 | C9 | H14 | 173.7° | 180.0° |
| H13 | C8 | C9 | H15 | 54.5° | 59.9° |
| C10 | C9 | H14 | H15 | 118.9° | 120.0° |
| C9 | C10 | C11 | H16 | 120.7° | 120.0° |
| C9 | C10 | C11 | H17 | 120.7° | 120.0° |
| C9 | C10 | H16 | H17 | 118.0° | 120.0° |
| C9 | C10 | C11 | C12 | 49.6° | 60.0° |
| C9 | C10 | C11 | H18 | 70.8° | 60.0° |
| C9 | C10 | C11 | H19 | 170.0° | 180.0° |
| H14 | C9 | C10 | C11 | 70.3° | 60.0° |
| H14 | C9 | C10 | H16 | 50.3° | 60.0° |
| H14 | C9 | C10 | H17 | 169.0° | 180.0° |
| H15 | C9 | C10 | C11 | 170.4° | 180.0° |
| H15 | C9 | C10 | H16 | 68.9° | 60.0° |
| H15 | C9 | C10 | H17 | 49.7° | 60.0° |
| C11 | C10 | H16 | H17 | 118.0° | 120.0° |
| C10 | C11 | C12 | H18 | 120.4° | 120.0° |
| C10 | C11 | C12 | H19 | 120.4° | 120.0° |
| C10 | C11 | H18 | H19 | 118.8° | 120.0° |
| C10 | C11 | C12 | H20 | 66.8° | 60.1° |
| C10 | C11 | C12 | H21 | 173.2° | 180.0° |
| H16 | C10 | C11 | C12 | 170.3° | 180.0° |
| H16 | C10 | C11 | H18 | 49.9° | 60.0° |
| H16 | C10 | C11 | H19 | 69.4° | 60.0° |
| H17 | C10 | C11 | C12 | 71.1° | 60.0° |
| H17 | C10 | C11 | H18 | 168.6° | 180.0° |
| H17 | C10 | C11 | H19 | 49.3° | 60.0° |
| C12 | C11 | H18 | H19 | 118.8° | 120.0° |
| C11 | C12 | H20 | H21 | 119.9° | 119.9° |
| H18 | C11 | C12 | H20 | 172.8° | 179.9° |
| H18 | C11 | C12 | H21 | 52.8° | 60.0° |
| H19 | C11 | C12 | H20 | 53.5° | 60.0° |
| H19 | C11 | C12 | H21 | 66.4° | 60.0° |
| C13 | N3 | C17 | C6 | 179.9° | 179.8° |
| N3 | C13 | C14 | C15 | 118.4° | 117.8° |
| N3 | C13 | C14 | H22 | 117.2° | 121.1° |
| N3 | C13 | C15 | H22 | 118.1° | 119.5° |
| N3 | C13 | C14 | O3 | 37.9° | 0.0° |
| N3 | C13 | C15 | C16 | 25.0° | 22.2° |
| N3 | C13 | C15 | H23 | 94.1° | 140.6° |
| N3 | C13 | C15 | H24 | 144.2° | 96.2° |
| C13 | N3 | C17 | C16 | 15.0° | 24.4° |
| C13 | N3 | C17 | H27 | 134.4° | 94.5° |
| C13 | N3 | C17 | H28 | 104.3° | 143.2° |
| N3 | C13 | C14 | N4 | 140.9° | 180.0° |
| C17 | N3 | C13 | C14 | 127.5° | 120.7° |
| C17 | N3 | C13 | C15 | 6.7° | 1.3° |
| C17 | N3 | C13 | H22 | 114.0° | 118.3° |
| N3 | C17 | C16 | C15 | 29.6° | 37.3° |
| N3 | C17 | C16 | H27 | 119.3° | 118.8° |
| N3 | C17 | C16 | H28 | 119.3° | 118.7° |
| N3 | C17 | C16 | H25 | 148.6° | 80.8° |
| N3 | C17 | C16 | H26 | 89.4° | 155.3° |
| N3 | C17 | H27 | H28 | 121.9° | 122.3° |
| C14 | C13 | C15 | H22 | 123.0° | 121.0° |
| C13 | C14 | O3 | N4 | 178.9° | 179.9° |
| C14 | C13 | C15 | C16 | 144.0° | 97.3° |
| C14 | C13 | C15 | H23 | 24.8° | 21.1° |
| C14 | C13 | C15 | H24 | 96.9° | 144.4° |
| C13 | C14 | N4 | C21 | 179.4° | 180.0° |
| C13 | C14 | N4 | H37 | 0.6° | 0.1° |
| C14 | C13 | N3 | C6 | 52.6° | 59.6° |
| C15 | C13 | C14 | O3 | 80.5° | 117.9° |
| C13 | C15 | C16 | H23 | 119.2° | 118.4° |
| C13 | C15 | C16 | H24 | 119.1° | 118.3° |
| C13 | C15 | H23 | H24 | 122.5° | 123.2° |
| C13 | C15 | C16 | C17 | 33.7° | 35.7° |
| C13 | C15 | C16 | H25 | 152.7° | 82.6° |
| C13 | C15 | C16 | H26 | 85.3° | 153.6° |
| C15 | C13 | N3 | C6 | 173.3° | 178.9° |
| C15 | C13 | C14 | N4 | 100.6° | 62.2° |
| H22 | C13 | C14 | O3 | 155.2° | 121.0° |
| H22 | C13 | C15 | C16 | 93.0° | 141.7° |
| H22 | C13 | C15 | H23 | 147.8° | 99.9° |
| H22 | C13 | C15 | H24 | 26.1° | 23.3° |
| H22 | C13 | N3 | C6 | 65.9° | 61.5° |
| H22 | C13 | C14 | N4 | 23.7° | 58.9° |
| O3 | C14 | N4 | C21 | 1.7° | 0.1° |
| O3 | C14 | N4 | H37 | 178.3° | 180.0° |
| C16 | C15 | H23 | H24 | 122.5° | 123.3° |
| C15 | C16 | C17 | H25 | 119.0° | 118.1° |
| C15 | C16 | C17 | H26 | 119.0° | 118.0° |
| C15 | C16 | H25 | H26 | 122.9° | 123.8° |
| C15 | C16 | C17 | H27 | 148.9° | 81.5° |
| C15 | C16 | C17 | H28 | 89.7° | 156.0° |
| H23 | C15 | C16 | C17 | 85.4° | 154.1° |
| H23 | C15 | C16 | H25 | 33.6° | 35.8° |
| H23 | C15 | C16 | H26 | 155.6° | 88.0° |
| H24 | C15 | C16 | C17 | 152.9° | 82.7° |
| H24 | C15 | C16 | H25 | 88.1° | 159.0° |
| H24 | C15 | C16 | H26 | 33.9° | 35.3° |
| C17 | C16 | H25 | H26 | 122.8° | 123.9° |
| C16 | C17 | H27 | H28 | 121.9° | 122.4° |
| C16 | C17 | N3 | C6 | 164.9° | 155.8° |
| H25 | C16 | C17 | H27 | 92.0° | 160.3° |
| H25 | C16 | C17 | H28 | 29.3° | 37.9° |
| H26 | C16 | C17 | H27 | 29.9° | 36.4° |
| H26 | C16 | C17 | H28 | 151.2° | 86.0° |
| H27 | C17 | N3 | C6 | 45.6° | 85.2° |
| H28 | C17 | N3 | C6 | 75.8° | 37.1° |
| N4 | C21 | C20 | C22 | 113.4° | 118.9° |
| N4 | C21 | C20 | H29 | 124.7° | 122.1° |
| N4 | C21 | C22 | H29 | 124.8° | 122.2° |
| N4 | C21 | C20 | C24 | 82.4° | 78.2° |
| N4 | C21 | C20 | C19 | 96.8° | 101.7° |
| N4 | C21 | C22 | C23 | 88.0° | 92.6° |
| N4 | C21 | C22 | H30 | 31.2° | 25.7° |
| N4 | C21 | C22 | H31 | 152.8° | 149.2° |
| C21 | N4 | H37 | C14 | 180.0° | 179.9° |
| C20 | C21 | C22 | H29 | 121.6° | 118.9° |
| C21 | C20 | C24 | C19 | 179.2° | 180.0° |
| C21 | C20 | C24 | C25 | 179.5° | 180.0° |
| C20 | C21 | C22 | C23 | 25.6° | 26.3° |
| C21 | C20 | C19 | C23 | 0.6° | 0.0° |
| C21 | C20 | C19 | C18 | 179.4° | 180.0° |
| C20 | C21 | C22 | H30 | 144.8° | 144.6° |
| C20 | C21 | C22 | H31 | 93.6° | 91.9° |
| C21 | C20 | C24 | H34 | 0.5° | 0.0° |
| C20 | C21 | N4 | H37 | 14.7° | 93.6° |
| C20 | C21 | N4 | C14 | 165.3° | 86.5° |
| C22 | C21 | C20 | C24 | 164.1° | 162.9° |
| C22 | C21 | C20 | C19 | 16.6° | 17.2° |
| C21 | C22 | C23 | H30 | 119.2° | 118.2° |
| C21 | C22 | C23 | H31 | 119.2° | 118.2° |
| C21 | C22 | C23 | C19 | 25.6° | 26.3° |
| C21 | C22 | H30 | H31 | 122.3° | 123.4° |
| C21 | C22 | C23 | H32 | 93.9° | 145.2° |
| C21 | C22 | C23 | H33 | 145.0° | 92.6° |
| C22 | C21 | N4 | H37 | 97.4° | 22.1° |
| C22 | C21 | N4 | C14 | 82.6° | 157.8° |
| C20 | C24 | C25 | H34 | 180.0° | 180.0° |
| C20 | C24 | C25 | C26 | 0.2° | 0.3° |
| C24 | C20 | C19 | C23 | 179.9° | 180.0° |
| C24 | C20 | C19 | C18 | 0.1° | 0.0° |
| C24 | C20 | C21 | H29 | 42.3° | 43.9° |
| C20 | C24 | C25 | H35 | 179.8° | 180.0° |
| C25 | C24 | C20 | C19 | 0.3° | 0.0° |
| C24 | C25 | C26 | H35 | 180.0° | 179.7° |
| C24 | C25 | C26 | C18 | 0.2° | 0.6° |
| C24 | C25 | C26 | H36 | 179.8° | 180.0° |
| C20 | C19 | C23 | C22 | 15.8° | 17.2° |
| C20 | C19 | C23 | C18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C26 | 0.3° | 0.3° |
| C20 | C19 | C18 | O6 | 179.4° | 180.0° |
| C19 | C20 | C21 | H29 | 138.4° | 136.2° |
| C20 | C19 | C23 | H32 | 103.6° | 136.1° |
| C20 | C19 | C23 | H33 | 135.3° | 101.7° |
| C19 | C20 | C24 | H34 | 179.7° | 180.0° |
| C25 | C26 | C18 | C19 | 0.4° | 0.6° |
| C25 | C26 | C18 | H36 | 180.0° | 179.4° |
| C25 | C26 | C18 | O6 | 179.5° | 179.7° |
| C26 | C25 | C24 | H34 | 179.8° | 179.7° |
| C22 | C23 | C19 | H32 | 119.4° | 118.9° |
| C22 | C23 | C19 | H33 | 119.4° | 118.9° |
| C22 | C23 | C19 | C18 | 164.2° | 162.8° |
| C23 | C22 | C21 | H29 | 147.2° | 145.3° |
| C23 | C22 | H30 | H31 | 122.3° | 123.6° |
| C22 | C23 | H32 | H33 | 121.7° | 122.2° |
| C23 | C19 | C18 | C26 | 179.7° | 179.7° |
| C23 | C19 | C18 | O6 | 0.6° | 0.0° |
| C19 | C23 | C22 | H30 | 144.7° | 144.5° |
| C19 | C23 | C22 | H31 | 93.7° | 91.9° |
| C19 | C23 | H32 | H33 | 121.7° | 122.1° |
| C19 | C18 | C26 | O6 | 179.1° | 179.7° |
| C19 | C18 | O6 | S1 | 113.1° | 90.0° |
| C18 | C19 | C23 | H32 | 76.4° | 43.9° |
| C18 | C19 | C23 | H33 | 44.7° | 78.3° |
| C19 | C18 | C26 | H36 | 179.6° | 180.0° |
| C26 | C18 | O6 | S1 | 67.8° | 90.3° |
| C18 | C26 | C25 | H35 | 179.8° | 179.7° |
| C18 | O6 | S1 | O5 | 90.7° | 32.1° |
| C18 | O6 | S1 | O4 | 158.5° | 165.0° |
| O6 | C18 | C26 | H36 | 0.5° | 0.3° |
| C18 | O6 | S1 | F1 | 3.6° | 81.5° |
| O6 | S1 | O5 | O4 | 118.0° | 123.0° |
| O6 | S1 | O5 | F1 | 32.7° | 114.1° |
| O6 | S1 | O4 | F1 | 14.6° | 114.1° |
| O5 | S1 | O4 | F1 | 132.1° | 122.9° |
| H29 | C21 | C22 | H30 | 93.6° | 96.5° |
| H29 | C21 | C22 | H31 | 28.0° | 27.0° |
| H29 | C21 | N4 | H37 | 138.4° | 144.3° |
| H29 | C21 | N4 | C14 | 41.6° | 35.6° |
| H30 | C22 | C23 | H32 | 25.3° | 96.6° |
| H30 | C22 | C23 | H33 | 95.8° | 25.6° |
| H31 | C22 | C23 | H32 | 146.9° | 27.0° |
| H31 | C22 | C23 | H33 | 25.8° | 149.2° |
| H34 | C24 | C25 | H35 | 0.2° | 0.0° |
| H35 | C25 | C26 | H36 | 0.2° | 0.3° |
