PRD_000693
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| C1 | O2 | sing | 1.35Å | 1.30Å | |
| O2 | C2 | sing | 1.45Å | 1.49Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.49Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C15 | sing | 1.47Å | 1.49Å | |
| N2 | C19 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C17 | sing | 1.54Å | 1.53Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | O4 | doub | 1.21Å | 1.21Å | |
| C17 | C18 | sing | 1.55Å | 1.49Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.55Å | 1.53Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| N3 | C20 | sing | 1.47Å | 1.49Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.22Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| H31 | N4 | sing | 0.97Å | 1.00Å | |
| N4 | C23 | sing | 1.46Å | 1.49Å | |
| C26 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | O6 | sing | 1.43Å | 1.42Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| H36 | C25 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| H34 | O6 | sing | 0.97Å | 0.95Å | |
| S1 | C26 | sing | 1.81Å | 1.81Å | |
| S1 | H40 | sing | 1.34Å | 1.30Å | |
| H38 | C26 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.31Å | |
| C21 | N4 | sing | 1.35Å | 1.30Å | |
| C10 | N2 | sing | 1.35Å | 1.32Å | |
| C16 | N3 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 117.9° | 120.0° |
| O1 | C1 | N1 | 121.3° | 120.0° |
| C1 | O2 | C2 | 123.1° | 117.0° |
| O2 | C1 | N1 | 120.7° | 120.0° |
| O2 | C2 | C3 | 109.5° | 109.4° |
| O2 | C2 | H1 | 109.5° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.5° |
| C3 | C2 | H1 | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | C8 | 120.0° | 119.9° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| C4 | C3 | C8 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C3 | C8 | C7 | 119.9° | 119.9° |
| C3 | C8 | H7 | 120.1° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C6 | C5 | H4 | 120.0° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.1° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C7 | H6 | 120.0° | 119.9° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| C9 | N1 | H8 | 119.7° | 120.0° |
| N1 | C9 | C10 | 110.0° | 109.5° |
| N1 | C9 | C11 | 109.6° | 109.5° |
| N1 | C9 | H9 | 109.9° | 109.5° |
| C9 | N1 | C1 | 120.6° | 120.0° |
| H8 | N1 | C1 | 119.7° | 119.9° |
| C10 | C9 | C11 | 108.6° | 109.5° |
| C10 | C9 | H9 | 109.3° | 109.5° |
| C9 | C10 | O3 | 120.2° | 120.0° |
| C9 | C10 | N2 | 118.7° | 120.0° |
| C11 | C9 | H9 | 109.4° | 109.4° |
| C9 | C11 | C12 | 110.5° | 109.5° |
| C9 | C11 | H10 | 109.2° | 109.4° |
| C9 | C11 | H11 | 109.2° | 109.5° |
| O3 | C10 | N2 | 121.1° | 120.0° |
| C12 | C11 | H10 | 109.2° | 109.5° |
| C12 | C11 | H11 | 109.2° | 109.5° |
| C11 | C12 | C13 | 110.1° | 109.5° |
| C11 | C12 | C14 | 108.9° | 109.4° |
| C11 | C12 | H12 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| C13 | C12 | C14 | 109.6° | 109.5° |
| C13 | C12 | H12 | 109.4° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.4° | 109.5° |
| C14 | C12 | H12 | 109.4° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H15 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| C15 | N2 | C19 | 111.6° | 108.7° |
| N2 | C15 | C16 | 111.7° | 109.9° |
| N2 | C15 | C17 | 104.5° | 107.2° |
| N2 | C15 | H19 | 110.5° | 109.8° |
| C15 | N2 | C10 | 121.9° | 125.6° |
| N2 | C19 | C18 | 104.7° | 104.7° |
| N2 | C19 | H24 | 110.6° | 110.3° |
| N2 | C19 | H25 | 110.6° | 110.4° |
| C19 | N2 | C10 | 126.4° | 125.7° |
| C16 | C15 | C17 | 109.9° | 109.9° |
| C16 | C15 | H19 | 110.0° | 109.9° |
| C15 | C16 | O4 | 121.2° | 120.0° |
| C15 | C16 | N3 | 117.8° | 120.0° |
| C17 | C15 | H19 | 110.0° | 110.0° |
| C15 | C17 | C18 | 106.3° | 103.0° |
| C15 | C17 | H20 | 110.2° | 110.7° |
| C15 | C17 | H21 | 110.3° | 110.7° |
| O4 | C16 | N3 | 121.0° | 120.0° |
| C18 | C17 | H20 | 110.3° | 110.7° |
| C18 | C17 | H21 | 110.2° | 110.7° |
| C17 | C18 | C19 | 107.5° | 101.5° |
| C17 | C18 | H22 | 109.9° | 111.0° |
| C17 | C18 | H23 | 109.9° | 111.0° |
| H20 | C17 | H21 | 109.5° | 110.8° |
| C19 | C18 | H22 | 110.0° | 111.2° |
| C19 | C18 | H23 | 109.9° | 110.8° |
| C18 | C19 | H24 | 110.6° | 110.5° |
| C18 | C19 | H25 | 110.6° | 110.3° |
| H22 | C18 | H23 | 109.5° | 111.0° |
| H24 | C19 | H25 | 109.5° | 110.4° |
| C20 | N3 | H26 | 120.2° | 120.0° |
| N3 | C20 | C21 | 109.1° | 109.5° |
| N3 | C20 | C22 | 109.4° | 109.5° |
| N3 | C20 | H27 | 110.0° | 109.4° |
| C20 | N3 | C16 | 119.7° | 120.0° |
| H26 | N3 | C16 | 120.2° | 120.0° |
| C21 | C20 | C22 | 109.4° | 109.5° |
| C21 | C20 | H27 | 109.4° | 109.5° |
| C20 | C21 | O5 | 121.2° | 120.0° |
| C20 | C21 | N4 | 117.4° | 120.0° |
| C22 | C20 | H27 | 109.5° | 109.5° |
| C20 | C22 | H28 | 109.5° | 109.4° |
| C20 | C22 | H29 | 109.5° | 109.5° |
| C20 | C22 | H30 | 109.5° | 109.4° |
| O5 | C21 | N4 | 121.3° | 120.0° |
| H28 | C22 | H29 | 109.5° | 109.6° |
| H28 | C22 | H30 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.4° | 109.5° |
| H31 | N4 | C23 | 120.0° | 120.0° |
| H31 | N4 | C21 | 120.0° | 120.0° |
| N4 | C23 | C26 | 109.8° | 109.5° |
| N4 | C23 | C24 | 109.2° | 109.5° |
| N4 | C23 | H32 | 109.6° | 109.5° |
| C23 | N4 | C21 | 120.0° | 120.0° |
| C26 | C23 | C24 | 110.3° | 109.5° |
| C26 | C23 | H32 | 109.0° | 109.5° |
| C23 | C26 | S1 | 109.5° | 109.5° |
| C23 | C26 | H38 | 109.5° | 109.5° |
| C23 | C26 | H39 | 109.5° | 109.4° |
| C24 | C23 | H32 | 109.0° | 109.4° |
| C23 | C24 | C25 | 109.6° | 109.5° |
| C23 | C24 | O6 | 109.2° | 109.5° |
| C23 | C24 | H33 | 109.0° | 109.5° |
| C25 | C24 | O6 | 109.4° | 109.5° |
| C25 | C24 | H33 | 109.1° | 109.5° |
| C24 | C25 | H36 | 109.5° | 109.5° |
| C24 | C25 | H37 | 109.5° | 109.5° |
| C24 | C25 | H35 | 109.5° | 109.5° |
| O6 | C24 | H33 | 110.6° | 109.5° |
| C24 | O6 | H34 | 109.5° | 114.0° |
| H36 | C25 | H37 | 109.5° | 109.5° |
| H36 | C25 | H35 | 109.5° | 109.4° |
| H37 | C25 | H35 | 109.5° | 109.4° |
| C26 | S1 | H40 | 102.0° | 103.0° |
| S1 | C26 | H38 | 109.5° | 109.5° |
| S1 | C26 | H39 | 109.4° | 109.5° |
| H38 | C26 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 179.7° | 179.8° |
| O1 | C1 | O2 | C2 | 35.7° | 0.0° |
| O1 | C1 | N1 | C9 | 0.0° | 0.0° |
| O1 | C1 | N1 | H8 | 180.0° | 180.0° |
| C1 | O2 | C2 | C3 | 97.2° | 180.0° |
| C1 | O2 | C2 | H1 | 142.8° | 60.0° |
| C1 | O2 | C2 | H2 | 22.9° | 60.0° |
| O2 | C1 | N1 | C9 | 179.7° | 179.7° |
| O2 | C1 | N1 | H8 | 0.3° | 0.3° |
| O2 | C2 | C3 | H1 | 120.0° | 120.0° |
| O2 | C2 | C3 | H2 | 120.0° | 120.0° |
| O2 | C2 | H1 | H2 | 120.0° | 120.0° |
| O2 | C2 | C3 | C4 | 77.3° | 90.0° |
| O2 | C2 | C3 | C8 | 102.7° | 90.3° |
| C2 | O2 | C1 | N1 | 144.6° | 179.7° |
| C3 | C2 | H1 | H2 | 120.0° | 120.1° |
| C2 | C3 | C4 | C8 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 0.1° | 0.1° |
| C2 | C3 | C8 | C7 | 180.0° | 179.8° |
| C2 | C3 | C8 | H7 | 0.0° | 0.0° |
| H1 | C2 | C3 | C4 | 162.7° | 29.9° |
| H1 | C2 | C3 | C8 | 17.3° | 149.8° |
| H2 | C2 | C3 | C4 | 42.8° | 150.0° |
| H2 | C2 | C3 | C8 | 137.3° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.5° |
| C4 | C3 | C8 | H7 | 180.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C8 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C8 | C7 | C6 | 0.0° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 180.0° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| H3 | C4 | C5 | C6 | 179.9° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| H4 | C5 | C6 | C7 | 180.0° | 180.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| H5 | C6 | C7 | C8 | 180.0° | 179.8° |
| H5 | C6 | C7 | H6 | 0.0° | 0.0° |
| H6 | C7 | C8 | H7 | 0.0° | 0.1° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 120.0° | 120.0° |
| N1 | C9 | C10 | H9 | 120.8° | 120.0° |
| N1 | C9 | C11 | H9 | 120.6° | 120.0° |
| N1 | C9 | C10 | O3 | 62.2° | 25.8° |
| N1 | C9 | C11 | C12 | 11.1° | 66.7° |
| N1 | C9 | C11 | H10 | 109.0° | 53.3° |
| N1 | C9 | C11 | H11 | 131.3° | 173.2° |
| N1 | C9 | C10 | N2 | 118.7° | 154.1° |
| H8 | N1 | C9 | C10 | 133.3° | 25.0° |
| H8 | N1 | C9 | C11 | 14.0° | 95.0° |
| H8 | N1 | C9 | H9 | 106.3° | 145.1° |
| C10 | C9 | C11 | H9 | 119.2° | 120.0° |
| C9 | C10 | O3 | N2 | 179.1° | 179.9° |
| C10 | C9 | C11 | C12 | 131.3° | 173.2° |
| C10 | C9 | C11 | H10 | 11.2° | 66.8° |
| C10 | C9 | C11 | H11 | 108.5° | 53.2° |
| C9 | C10 | N2 | C15 | 179.1° | 175.0° |
| C9 | C10 | N2 | C19 | 1.3° | 4.8° |
| C10 | C9 | N1 | C1 | 46.7° | 155.0° |
| C11 | C9 | C10 | O3 | 57.8° | 94.2° |
| C9 | C11 | C12 | H10 | 120.1° | 120.0° |
| C9 | C11 | C12 | H11 | 120.2° | 120.0° |
| C9 | C11 | H10 | H11 | 119.5° | 120.0° |
| C9 | C11 | C12 | C13 | 74.8° | 175.0° |
| C9 | C11 | C12 | C14 | 165.0° | 65.0° |
| C9 | C11 | C12 | H12 | 45.5° | 54.9° |
| C11 | C9 | N1 | C1 | 166.0° | 85.0° |
| C11 | C9 | C10 | N2 | 121.4° | 85.8° |
| H9 | C9 | C10 | O3 | 177.1° | 145.9° |
| H9 | C9 | C11 | C12 | 109.5° | 53.3° |
| H9 | C9 | C11 | H10 | 130.4° | 173.2° |
| H9 | C9 | C11 | H11 | 10.7° | 66.8° |
| H9 | C9 | N1 | C1 | 73.7° | 35.0° |
| H9 | C9 | C10 | N2 | 2.1° | 34.1° |
| O3 | C10 | N2 | C15 | 0.1° | 4.9° |
| O3 | C10 | N2 | C19 | 179.5° | 175.3° |
| C12 | C11 | H10 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | C14 | 119.8° | 120.0° |
| C11 | C12 | C13 | H12 | 120.2° | 120.0° |
| C11 | C12 | C14 | H12 | 119.5° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 60.0° |
| C11 | C12 | C13 | H14 | 60.0° | 180.0° |
| C11 | C12 | C13 | H15 | 60.0° | 60.0° |
| C11 | C12 | C14 | H16 | 180.0° | 60.0° |
| C11 | C12 | C14 | H17 | 60.0° | 60.0° |
| C11 | C12 | C14 | H18 | 60.0° | 180.0° |
| H10 | C11 | C12 | C13 | 45.4° | 55.0° |
| H10 | C11 | C12 | C14 | 74.9° | 175.0° |
| H10 | C11 | C12 | H12 | 165.6° | 65.0° |
| H11 | C11 | C12 | C13 | 165.1° | 65.0° |
| H11 | C11 | C12 | C14 | 44.8° | 55.0° |
| H11 | C11 | C12 | H12 | 74.7° | 175.0° |
| C13 | C12 | C14 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H15 | 120.0° | 120.0° |
| C12 | C13 | H14 | H15 | 119.9° | 120.0° |
| C13 | C12 | C14 | H16 | 59.5° | 60.0° |
| C13 | C12 | C14 | H17 | 60.5° | 179.9° |
| C13 | C12 | C14 | H18 | 179.5° | 60.0° |
| C14 | C12 | C13 | H13 | 60.2° | 60.0° |
| C14 | C12 | C13 | H14 | 179.8° | 60.0° |
| C14 | C12 | C13 | H15 | 59.8° | 180.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 59.8° | 180.0° |
| H12 | C12 | C13 | H14 | 60.2° | 60.0° |
| H12 | C12 | C13 | H15 | 179.8° | 60.0° |
| H12 | C12 | C14 | H16 | 60.5° | 180.0° |
| H12 | C12 | C14 | H17 | 179.5° | 59.9° |
| H12 | C12 | C14 | H18 | 59.5° | 60.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.0° |
| H16 | C14 | H17 | H18 | 119.9° | 120.0° |
| C15 | N2 | C19 | C10 | 179.7° | 179.8° |
| N2 | C15 | C16 | C17 | 115.6° | 117.8° |
| N2 | C15 | C16 | H19 | 123.1° | 121.0° |
| N2 | C15 | C17 | H19 | 118.7° | 119.4° |
| N2 | C15 | C16 | O4 | 19.0° | 0.0° |
| N2 | C15 | C17 | C18 | 20.5° | 22.2° |
| N2 | C15 | C17 | H20 | 99.0° | 140.6° |
| N2 | C15 | C17 | H21 | 140.0° | 96.1° |
| C15 | N2 | C19 | C18 | 4.0° | 24.4° |
| C15 | N2 | C19 | H24 | 123.2° | 94.5° |
| C15 | N2 | C19 | H25 | 115.3° | 143.2° |
| N2 | C15 | C16 | N3 | 160.8° | 180.0° |
| C19 | N2 | C15 | C16 | 129.0° | 120.7° |
| C19 | N2 | C15 | C17 | 10.1° | 1.2° |
| C19 | N2 | C15 | H19 | 108.2° | 118.3° |
| N2 | C19 | C18 | C17 | 17.1° | 37.3° |
| N2 | C19 | C18 | H24 | 119.2° | 118.8° |
| N2 | C19 | C18 | H25 | 119.2° | 118.8° |
| N2 | C19 | C18 | H22 | 136.8° | 80.8° |
| N2 | C19 | C18 | H23 | 102.6° | 155.3° |
| N2 | C19 | H24 | H25 | 122.2° | 122.3° |
| C16 | C15 | C17 | H19 | 121.3° | 121.1° |
| C15 | C16 | O4 | N3 | 179.7° | 179.9° |
| C16 | C15 | C17 | C18 | 140.5° | 97.2° |
| C16 | C15 | C17 | H20 | 21.0° | 21.2° |
| C16 | C15 | C17 | H21 | 100.0° | 144.4° |
| C15 | C16 | N3 | C20 | 179.9° | 180.0° |
| C15 | C16 | N3 | H26 | 0.1° | 0.0° |
| C16 | C15 | N2 | C10 | 51.3° | 59.5° |
| C17 | C15 | C16 | O4 | 134.6° | 117.8° |
| C15 | C17 | C18 | H20 | 119.5° | 118.3° |
| C15 | C17 | C18 | H21 | 119.5° | 118.4° |
| C15 | C17 | H20 | H21 | 121.5° | 123.2° |
| C15 | C17 | C18 | C19 | 23.5° | 35.7° |
| C15 | C17 | C18 | H22 | 143.3° | 82.5° |
| C15 | C17 | C18 | H23 | 96.1° | 153.5° |
| C17 | C15 | N2 | C10 | 170.2° | 178.9° |
| C17 | C15 | C16 | N3 | 45.2° | 62.2° |
| H19 | C15 | C16 | O4 | 104.2° | 121.0° |
| H19 | C15 | C17 | C18 | 98.2° | 141.7° |
| H19 | C15 | C17 | H20 | 142.3° | 100.0° |
| H19 | C15 | C17 | H21 | 21.3° | 23.3° |
| H19 | C15 | N2 | C10 | 71.5° | 61.6° |
| H19 | C15 | C16 | N3 | 76.1° | 59.0° |
| O4 | C16 | N3 | C20 | 0.1° | 0.0° |
| O4 | C16 | N3 | H26 | 179.8° | 180.0° |
| C18 | C17 | H20 | H21 | 121.5° | 123.3° |
| C17 | C18 | C19 | H22 | 119.7° | 118.1° |
| C17 | C18 | C19 | H23 | 119.7° | 117.9° |
| C17 | C18 | H22 | H23 | 120.9° | 123.9° |
| C17 | C18 | C19 | H24 | 136.3° | 81.5° |
| C17 | C18 | C19 | H25 | 102.2° | 156.1° |
| H20 | C17 | C18 | C19 | 95.9° | 154.1° |
| H20 | C17 | C18 | H22 | 23.8° | 35.8° |
| H20 | C17 | C18 | H23 | 144.4° | 88.1° |
| H21 | C17 | C18 | C19 | 143.1° | 82.6° |
| H21 | C17 | C18 | H22 | 97.2° | 159.1° |
| H21 | C17 | C18 | H23 | 23.4° | 35.2° |
| C19 | C18 | H22 | H23 | 120.9° | 123.9° |
| C18 | C19 | H24 | H25 | 122.2° | 122.4° |
| C18 | C19 | N2 | C10 | 175.7° | 155.7° |
| H22 | C18 | C19 | H24 | 104.0° | 160.4° |
| H22 | C18 | C19 | H25 | 17.5° | 37.9° |
| H23 | C18 | C19 | H24 | 16.6° | 36.4° |
| H23 | C18 | C19 | H25 | 138.2° | 86.0° |
| H24 | C19 | N2 | C10 | 56.5° | 85.3° |
| H25 | C19 | N2 | C10 | 65.1° | 37.0° |
| C20 | N3 | H26 | C16 | 180.0° | 180.0° |
| N3 | C20 | C21 | C22 | 119.7° | 120.0° |
| N3 | C20 | C21 | H27 | 120.4° | 120.0° |
| N3 | C20 | C22 | H27 | 120.6° | 120.0° |
| N3 | C20 | C21 | O5 | 81.1° | 0.0° |
| N3 | C20 | C22 | H28 | 180.0° | 180.0° |
| N3 | C20 | C22 | H29 | 60.0° | 59.9° |
| N3 | C20 | C22 | H30 | 60.0° | 60.0° |
| N3 | C20 | C21 | N4 | 98.4° | 180.0° |
| H26 | N3 | C20 | C21 | 129.0° | 25.0° |
| H26 | N3 | C20 | C22 | 111.3° | 95.0° |
| H26 | N3 | C20 | H27 | 9.0° | 145.0° |
| C21 | C20 | C22 | H27 | 119.9° | 120.0° |
| C20 | C21 | O5 | N4 | 179.5° | 180.0° |
| C21 | C20 | C22 | H28 | 60.6° | 59.9° |
| C21 | C20 | C22 | H29 | 179.4° | 180.0° |
| C21 | C20 | C22 | H30 | 59.4° | 60.0° |
| C20 | C21 | N4 | H31 | 0.4° | 0.0° |
| C20 | C21 | N4 | C23 | 179.6° | 180.0° |
| C21 | C20 | N3 | C16 | 51.0° | 155.0° |
| C22 | C20 | C21 | O5 | 38.5° | 120.0° |
| C20 | C22 | H28 | H29 | 120.0° | 120.0° |
| C20 | C22 | H28 | H30 | 120.0° | 119.9° |
| C20 | C22 | H29 | H30 | 120.0° | 119.9° |
| C22 | C20 | C21 | N4 | 141.9° | 60.0° |
| C22 | C20 | N3 | C16 | 68.6° | 85.0° |
| H27 | C20 | C21 | O5 | 158.5° | 120.0° |
| H27 | C20 | C22 | H28 | 59.4° | 60.1° |
| H27 | C20 | C22 | H29 | 60.7° | 60.0° |
| H27 | C20 | C22 | H30 | 179.4° | 180.0° |
| H27 | C20 | C21 | N4 | 22.0° | 60.0° |
| H27 | C20 | N3 | C16 | 171.1° | 35.0° |
| O5 | C21 | N4 | H31 | 179.9° | 180.0° |
| O5 | C21 | N4 | C23 | 0.1° | 0.0° |
| H28 | C22 | H29 | H30 | 120.0° | 120.1° |
| H31 | N4 | C23 | C21 | 180.0° | 179.9° |
| H31 | N4 | C23 | C26 | 109.3° | 25.0° |
| H31 | N4 | C23 | C24 | 11.7° | 95.0° |
| H31 | N4 | C23 | H32 | 131.0° | 145.0° |
| N4 | C23 | C26 | C24 | 120.3° | 120.0° |
| N4 | C23 | C26 | H32 | 120.1° | 120.0° |
| N4 | C23 | C24 | H32 | 119.7° | 120.0° |
| N4 | C23 | C24 | C25 | 152.1° | 55.0° |
| N4 | C23 | C24 | O6 | 32.3° | 65.0° |
| N4 | C23 | C24 | H33 | 88.6° | 175.0° |
| N4 | C23 | C26 | S1 | 17.1° | 65.0° |
| N4 | C23 | C26 | H38 | 102.9° | 175.0° |
| N4 | C23 | C26 | H39 | 137.1° | 55.0° |
| C26 | C23 | C24 | H32 | 119.6° | 120.0° |
| C26 | C23 | C24 | C25 | 87.2° | 175.0° |
| C26 | C23 | C24 | O6 | 153.0° | 55.0° |
| C26 | C23 | C24 | H33 | 32.1° | 65.0° |
| C23 | C26 | S1 | H38 | 120.0° | 120.0° |
| C23 | C26 | S1 | H39 | 120.0° | 119.9° |
| C23 | C26 | S1 | H40 | 180.0° | 180.0° |
| C23 | C26 | H38 | H39 | 120.0° | 120.0° |
| C26 | C23 | N4 | C21 | 70.7° | 155.0° |
| C23 | C24 | C25 | O6 | 119.7° | 120.0° |
| C23 | C24 | C25 | H33 | 119.3° | 120.0° |
| C23 | C24 | O6 | H33 | 120.0° | 120.0° |
| C23 | C24 | C25 | H36 | 180.0° | 60.0° |
| C23 | C24 | C25 | H37 | 60.0° | 60.0° |
| C23 | C24 | C25 | H35 | 60.0° | 180.0° |
| C23 | C24 | O6 | H34 | 180.0° | 60.0° |
| C24 | C23 | C26 | S1 | 103.2° | 175.0° |
| C24 | C23 | C26 | H38 | 136.8° | 55.0° |
| C24 | C23 | C26 | H39 | 16.8° | 65.0° |
| C24 | C23 | N4 | C21 | 168.3° | 85.0° |
| H32 | C23 | C24 | C25 | 32.4° | 65.0° |
| H32 | C23 | C24 | O6 | 87.4° | 175.0° |
| H32 | C23 | C24 | H33 | 151.7° | 55.0° |
| H32 | C23 | C26 | S1 | 137.2° | 55.0° |
| H32 | C23 | C26 | H38 | 17.2° | 65.0° |
| H32 | C23 | C26 | H39 | 102.8° | 175.0° |
| H32 | C23 | N4 | C21 | 49.0° | 34.9° |
| C25 | C24 | O6 | H33 | 120.1° | 120.0° |
| C24 | C25 | H36 | H37 | 120.0° | 120.1° |
| C24 | C25 | H36 | H35 | 120.0° | 120.0° |
| C24 | C25 | H37 | H35 | 120.0° | 120.0° |
| C25 | C24 | O6 | H34 | 60.1° | 60.0° |
| O6 | C24 | C25 | H36 | 60.3° | 180.0° |
| O6 | C24 | C25 | H37 | 179.7° | 60.0° |
| O6 | C24 | C25 | H35 | 59.7° | 60.0° |
| H33 | C24 | C25 | H36 | 60.7° | 60.0° |
| H33 | C24 | C25 | H37 | 59.3° | 180.0° |
| H33 | C24 | C25 | H35 | 179.3° | 60.0° |
| H33 | C24 | O6 | H34 | 60.0° | 179.9° |
| H36 | C25 | H37 | H35 | 120.0° | 119.9° |
| S1 | C26 | H38 | H39 | 119.9° | 120.0° |
| H40 | S1 | C26 | H38 | 60.0° | 60.0° |
| H40 | S1 | C26 | H39 | 60.0° | 60.0° |
