PRD_000180
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 0.00Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 0.00Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 0.00Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 0.00Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C8 | C9 | sing | 1.51Å | 0.00Å | |
| C8 | N1 | sing | 1.46Å | 0.00Å | |
| C9 | O1 | doub | 1.21Å | 0.00Å | |
| N1 | C10 | sing | 1.35Å | 0.00Å | |
| C10 | O2 | doub | 1.22Å | 0.00Å | |
| C10 | O3 | sing | 1.35Å | 0.00Å | |
| C1 | H1 | sing | 1.08Å | 0.00Å | |
| C2 | H2 | sing | 1.08Å | 0.00Å | |
| C3 | H3 | sing | 1.08Å | 0.00Å | |
| C4 | H4 | sing | 1.08Å | 0.00Å | |
| C5 | H5 | sing | 1.08Å | 0.00Å | |
| C7 | H6 | sing | 1.09Å | 0.00Å | |
| C7 | H7 | sing | 1.09Å | 0.00Å | |
| C8 | H8 | sing | 1.09Å | 0.00Å | |
| N1 | H9 | sing | 0.97Å | 0.00Å | |
| O3 | H10 | sing | 0.97Å | 0.00Å | |
| N2 | C11 | sing | 1.47Å | 0.00Å | |
| N2 | H11 | sing | 0.97Å | 0.00Å | |
| C11 | C12 | sing | 1.51Å | 0.00Å | |
| C11 | C13 | sing | 1.53Å | 0.00Å | |
| C11 | H12 | sing | 1.09Å | 0.00Å | |
| C12 | O4 | doub | 1.21Å | 0.00Å | |
| C13 | C14 | sing | 1.53Å | 0.00Å | |
| C13 | H13 | sing | 1.09Å | 0.00Å | |
| C13 | H14 | sing | 1.09Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C14 | H15 | sing | 1.09Å | 0.00Å | |
| C14 | H16 | sing | 1.09Å | 0.00Å | |
| C15 | N3 | sing | 1.47Å | 0.00Å | |
| C15 | H17 | sing | 1.09Å | 0.00Å | |
| C15 | H18 | sing | 1.09Å | 0.00Å | |
| N3 | C16 | sing | 1.37Å | 0.00Å | |
| N3 | H19 | sing | 0.97Å | 0.00Å | |
| C16 | N4 | sing | 1.33Å | 0.00Å | |
| C16 | N5 | doub | 1.33Å | 0.00Å | |
| N4 | H20 | sing | 0.97Å | 0.00Å | |
| N4 | H21 | sing | 0.97Å | 0.00Å | |
| N5 | H22 | sing | 0.97Å | 0.00Å | |
| N5 | H23 | sing | 0.97Å | 0.00Å | |
| N6 | C17 | sing | 1.46Å | 1.50Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.60Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.21Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| O6 | C27 | sing | 1.43Å | 1.46Å | |
| C27 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | N7 | sing | 1.46Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C25 | N8 | sing | 1.47Å | 1.44Å | |
| N8 | C26 | sing | 1.37Å | 1.33Å | |
| C26 | N10 | doub | 1.30Å | 1.34Å | |
| C26 | N9 | sing | 1.37Å | 1.33Å | |
| O6 | H33 | sing | 0.97Å | 0.95Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| N8 | H35 | sing | 0.97Å | 1.00Å | |
| N9 | H36 | sing | 0.97Å | 1.00Å | |
| N9 | H37 | sing | 0.97Å | 1.00Å | |
| N10 | H38 | sing | 0.97Å | 1.00Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C9 | N2 | sing | 1.35Å | 0.00Å | |
| C12 | N6 | sing | 1.35Å | 108.42Å | |
| C18 | N7 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 90.0° | 120.0° |
| C1 | C2 | C3 | 90.0° | 120.0° |
| C2 | C1 | H1 | 90.0° | 120.0° |
| C1 | C2 | H2 | 90.0° | 120.0° |
| C1 | C6 | C5 | 90.0° | 120.0° |
| C1 | C6 | C7 | 90.0° | 120.0° |
| C6 | C1 | H1 | 90.0° | 120.0° |
| C2 | C3 | C4 | 90.0° | 120.0° |
| C3 | C2 | H2 | 90.0° | 120.0° |
| C2 | C3 | H3 | 90.0° | 120.0° |
| C3 | C4 | C5 | 90.0° | 120.0° |
| C4 | C3 | H3 | 90.0° | 120.0° |
| C3 | C4 | H4 | 90.0° | 120.0° |
| C4 | C5 | C6 | 90.0° | 120.0° |
| C5 | C4 | H4 | 90.0° | 120.0° |
| C4 | C5 | H5 | 90.0° | 120.0° |
| C5 | C6 | C7 | 90.0° | 120.0° |
| C6 | C5 | H5 | 90.0° | 120.0° |
| C6 | C7 | C8 | 90.0° | 109.4° |
| C6 | C7 | H6 | 90.0° | 109.5° |
| C6 | C7 | H7 | 90.0° | 109.5° |
| C7 | C8 | C9 | 90.0° | 109.5° |
| C7 | C8 | N1 | 90.0° | 109.5° |
| C8 | C7 | H6 | 90.0° | 109.4° |
| C8 | C7 | H7 | 90.0° | 109.5° |
| C7 | C8 | H8 | 90.0° | 109.5° |
| C9 | C8 | N1 | 90.0° | 109.5° |
| C8 | C9 | O1 | 90.0° | 120.0° |
| C9 | C8 | H8 | 90.0° | 109.5° |
| C8 | C9 | N2 | 90.0° | 120.0° |
| C8 | N1 | C10 | 90.0° | 120.0° |
| N1 | C8 | H8 | 90.0° | 109.5° |
| C8 | N1 | H9 | 90.0° | 120.0° |
| O1 | C9 | N2 | 90.0° | 120.0° |
| N1 | C10 | O2 | 90.0° | 120.0° |
| N1 | C10 | O3 | 90.0° | 120.0° |
| C10 | N1 | H9 | 90.0° | 120.0° |
| O2 | C10 | O3 | 90.0° | 120.0° |
| C10 | O3 | H10 | 90.0° | 117.0° |
| H6 | C7 | H7 | 90.0° | 109.5° |
| C11 | N2 | H11 | 90.0° | 120.0° |
| N2 | C11 | C12 | 90.0° | 109.5° |
| N2 | C11 | C13 | 90.0° | 109.4° |
| N2 | C11 | H12 | 90.0° | 109.4° |
| C11 | N2 | C9 | 90.0° | 120.0° |
| H11 | N2 | C9 | 90.0° | 120.0° |
| C12 | C11 | C13 | 90.0° | 109.5° |
| C12 | C11 | H12 | 90.0° | 109.5° |
| C11 | C12 | O4 | 90.0° | 120.0° |
| C11 | C12 | N6 | 90.0° | 120.0° |
| C13 | C11 | H12 | 90.0° | 109.5° |
| C11 | C13 | C14 | 90.0° | 109.5° |
| C11 | C13 | H13 | 90.0° | 109.5° |
| C11 | C13 | H14 | 90.0° | 109.5° |
| O4 | C12 | N6 | 90.0° | 120.0° |
| C14 | C13 | H13 | 90.0° | 109.5° |
| C14 | C13 | H14 | 90.0° | 109.5° |
| C13 | C14 | C15 | 90.0° | 109.5° |
| C13 | C14 | H15 | 90.0° | 109.5° |
| C13 | C14 | H16 | 90.0° | 109.5° |
| H13 | C13 | H14 | 90.0° | 109.4° |
| C15 | C14 | H15 | 90.0° | 109.5° |
| C15 | C14 | H16 | 90.0° | 109.5° |
| C14 | C15 | N3 | 90.0° | 109.5° |
| C14 | C15 | H17 | 90.0° | 109.4° |
| C14 | C15 | H18 | 90.0° | 109.5° |
| H15 | C14 | H16 | 90.0° | 109.4° |
| N3 | C15 | H17 | 90.0° | 109.5° |
| N3 | C15 | H18 | 90.0° | 109.4° |
| C15 | N3 | C16 | 90.0° | 120.0° |
| C15 | N3 | H19 | 90.0° | 120.0° |
| H17 | C15 | H18 | 90.0° | 109.5° |
| C16 | N3 | H19 | 90.0° | 120.0° |
| N3 | C16 | N4 | 90.0° | 120.1° |
| N3 | C16 | N5 | 90.0° | 120.0° |
| N4 | C16 | N5 | 90.0° | 120.0° |
| C16 | N4 | H20 | 90.0° | 120.0° |
| C16 | N4 | H21 | 90.0° | 120.1° |
| C16 | N5 | H22 | 90.0° | 120.0° |
| C16 | N5 | H23 | 90.0° | 120.0° |
| H20 | N4 | H21 | 90.0° | 120.0° |
| H22 | N5 | H23 | 90.0° | 120.1° |
| C17 | N6 | H24 | 141.9° | 120.0° |
| N6 | C17 | C18 | 112.5° | 109.4° |
| N6 | C17 | C19 | 102.6° | 109.5° |
| N6 | C17 | H25 | 110.0° | 109.5° |
| C17 | N6 | C12 | 76.3° | 120.0° |
| H24 | N6 | C12 | 141.9° | 120.0° |
| C18 | C17 | C19 | 113.8° | 109.5° |
| C18 | C17 | H25 | 108.7° | 109.4° |
| C17 | C18 | O5 | 119.0° | 120.0° |
| C17 | C18 | N7 | 123.7° | 120.0° |
| C19 | C17 | H25 | 109.1° | 109.5° |
| C17 | C19 | C20 | 113.4° | 109.5° |
| C17 | C19 | C21 | 113.1° | 109.5° |
| C17 | C19 | H26 | 107.7° | 109.5° |
| O5 | C18 | N7 | 117.4° | 120.0° |
| C20 | C19 | C21 | 106.3° | 109.4° |
| C20 | C19 | H26 | 108.1° | 109.5° |
| C19 | C20 | H27 | 109.5° | 109.5° |
| C19 | C20 | H28 | 109.5° | 109.4° |
| C19 | C20 | H29 | 109.4° | 109.5° |
| C21 | C19 | H26 | 108.1° | 109.4° |
| C19 | C21 | H30 | 109.5° | 109.5° |
| C19 | C21 | H31 | 109.4° | 109.5° |
| C19 | C21 | H32 | 109.5° | 109.4° |
| H27 | C20 | H28 | 109.5° | 109.5° |
| H27 | C20 | H29 | 109.4° | 109.5° |
| H28 | C20 | H29 | 109.5° | 109.5° |
| H30 | C21 | H31 | 109.4° | 109.5° |
| H30 | C21 | H32 | 109.5° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| O6 | C27 | C22 | 107.9° | 109.4° |
| C27 | O6 | H33 | 109.5° | 114.0° |
| O6 | C27 | H46 | 109.9° | 109.5° |
| O6 | C27 | H47 | 109.9° | 109.5° |
| C27 | C22 | N7 | 122.2° | 109.5° |
| C27 | C22 | C23 | 107.8° | 109.5° |
| C27 | C22 | H39 | 104.2° | 109.5° |
| C22 | C27 | H46 | 109.9° | 109.5° |
| C22 | C27 | H47 | 109.9° | 109.5° |
| N7 | C22 | C23 | 111.9° | 109.5° |
| C22 | N7 | H34 | 119.4° | 120.0° |
| N7 | C22 | H39 | 104.5° | 109.5° |
| C22 | N7 | C18 | 121.3° | 120.0° |
| C22 | C23 | C24 | 107.6° | 109.5° |
| C23 | C22 | H39 | 104.6° | 109.4° |
| C22 | C23 | H40 | 109.9° | 109.4° |
| C22 | C23 | H41 | 109.9° | 109.5° |
| C23 | C24 | C25 | 113.5° | 109.5° |
| C24 | C23 | H40 | 109.9° | 109.5° |
| C24 | C23 | H41 | 110.0° | 109.5° |
| C23 | C24 | H42 | 108.4° | 109.5° |
| C23 | C24 | H43 | 108.5° | 109.5° |
| C24 | C25 | N8 | 109.3° | 109.5° |
| C25 | C24 | H42 | 108.4° | 109.5° |
| C25 | C24 | H43 | 108.4° | 109.5° |
| C24 | C25 | H44 | 109.5° | 109.4° |
| C24 | C25 | H45 | 109.5° | 109.5° |
| C25 | N8 | C26 | 121.8° | 120.0° |
| C25 | N8 | H35 | 119.1° | 120.0° |
| N8 | C25 | H44 | 109.5° | 109.5° |
| N8 | C25 | H45 | 109.5° | 109.5° |
| N8 | C26 | N10 | 122.3° | 119.9° |
| N8 | C26 | N9 | 118.2° | 120.0° |
| C26 | N8 | H35 | 119.1° | 120.0° |
| N10 | C26 | N9 | 119.5° | 120.0° |
| C26 | N10 | H38 | 112.0° | 120.0° |
| C26 | N9 | H36 | 120.0° | 120.0° |
| C26 | N9 | H37 | 120.0° | 120.0° |
| H34 | N7 | C18 | 119.3° | 120.0° |
| H36 | N9 | H37 | 120.0° | 120.0° |
| H40 | C23 | H41 | 109.5° | 109.4° |
| H42 | C24 | H43 | 109.5° | 109.4° |
| H44 | C25 | H45 | 109.5° | 109.5° |
| H46 | C27 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 90.0° | 179.7° |
| C1 | C2 | C3 | H2 | 90.0° | 180.0° |
| C1 | C2 | C3 | C4 | 90.0° | 0.0° |
| C2 | C1 | C6 | C5 | 90.0° | 0.1° |
| C2 | C1 | C6 | C7 | 90.0° | 179.9° |
| C1 | C2 | C3 | H3 | 90.0° | 179.9° |
| C6 | C1 | C2 | C3 | 90.0° | 0.0° |
| C1 | C6 | C5 | C4 | 90.0° | 0.1° |
| C1 | C6 | C5 | C7 | 90.0° | 179.9° |
| C1 | C6 | C7 | C8 | 90.0° | 90.0° |
| C6 | C1 | C2 | H2 | 90.0° | 179.9° |
| C1 | C6 | C5 | H5 | 90.0° | 180.0° |
| C1 | C6 | C7 | H6 | 90.0° | 150.0° |
| C1 | C6 | C7 | H7 | 90.0° | 29.9° |
| C2 | C3 | C4 | H3 | 90.0° | 179.9° |
| C2 | C3 | C4 | C5 | 90.0° | 0.0° |
| C3 | C2 | C1 | H1 | 90.0° | 179.7° |
| C2 | C3 | C4 | H4 | 90.0° | 179.9° |
| C3 | C4 | C5 | H4 | 90.0° | 180.0° |
| C3 | C4 | C5 | C6 | 90.0° | 0.1° |
| C4 | C3 | C2 | H2 | 90.0° | 180.0° |
| C3 | C4 | C5 | H5 | 90.0° | 180.0° |
| C4 | C5 | C6 | H5 | 90.0° | 179.9° |
| C4 | C5 | C6 | C7 | 90.0° | 180.0° |
| C5 | C4 | C3 | H3 | 90.0° | 180.0° |
| C5 | C6 | C7 | C8 | 90.0° | 90.1° |
| C5 | C6 | C1 | H1 | 90.0° | 179.7° |
| C6 | C5 | C4 | H4 | 90.0° | 179.9° |
| C5 | C6 | C7 | H6 | 90.0° | 29.9° |
| C5 | C6 | C7 | H7 | 90.0° | 149.9° |
| C6 | C7 | C8 | H6 | 90.0° | 120.0° |
| C6 | C7 | C8 | H7 | 90.0° | 120.0° |
| C6 | C7 | C8 | C9 | 90.0° | 175.0° |
| C6 | C7 | C8 | N1 | 90.0° | 65.0° |
| C7 | C6 | C1 | H1 | 90.0° | 0.2° |
| C7 | C6 | C5 | H5 | 90.0° | 0.1° |
| C6 | C7 | H6 | H7 | 90.0° | 120.1° |
| C6 | C7 | C8 | H8 | 90.0° | 55.0° |
| C7 | C8 | C9 | N1 | 90.0° | 120.0° |
| C7 | C8 | C9 | H8 | 90.0° | 120.0° |
| C7 | C8 | N1 | H8 | 90.0° | 120.0° |
| C7 | C8 | C9 | O1 | 90.0° | 100.0° |
| C7 | C8 | N1 | C10 | 90.0° | 59.9° |
| C8 | C7 | H6 | H7 | 90.0° | 120.0° |
| C7 | C8 | N1 | H9 | 90.0° | 119.9° |
| C7 | C8 | C9 | N2 | 90.0° | 80.0° |
| C9 | C8 | N1 | H8 | 90.0° | 120.0° |
| C8 | C9 | O1 | N2 | 90.0° | 180.0° |
| C9 | C8 | N1 | C10 | 90.0° | 60.1° |
| C9 | C8 | C7 | H6 | 90.0° | 55.0° |
| C9 | C8 | C7 | H7 | 90.0° | 65.0° |
| C9 | C8 | N1 | H9 | 90.0° | 120.1° |
| C8 | C9 | N2 | C11 | 90.0° | 180.0° |
| C8 | C9 | N2 | H11 | 90.0° | 0.1° |
| N1 | C8 | C9 | O1 | 90.0° | 20.0° |
| C8 | N1 | C10 | H9 | 90.0° | 179.9° |
| C8 | N1 | C10 | O2 | 90.0° | 0.1° |
| C8 | N1 | C10 | O3 | 90.0° | 180.0° |
| N1 | C8 | C7 | H6 | 90.0° | 175.0° |
| N1 | C8 | C7 | H7 | 90.0° | 55.0° |
| N1 | C8 | C9 | N2 | 90.0° | 160.0° |
| O1 | C9 | C8 | H8 | 90.0° | 140.0° |
| O1 | C9 | N2 | C11 | 90.0° | 0.1° |
| O1 | C9 | N2 | H11 | 90.0° | 180.0° |
| N1 | C10 | O2 | O3 | 90.0° | 179.9° |
| C10 | N1 | C8 | H8 | 90.0° | 180.0° |
| N1 | C10 | O3 | H10 | 90.0° | 179.9° |
| O2 | C10 | N1 | H9 | 90.0° | 180.0° |
| O2 | C10 | O3 | H10 | 90.0° | 0.0° |
| O3 | C10 | N1 | H9 | 90.0° | 0.1° |
| H1 | C1 | C2 | H2 | 90.0° | 0.3° |
| H2 | C2 | C3 | H3 | 90.0° | 0.0° |
| H3 | C3 | C4 | H4 | 90.0° | 0.0° |
| H4 | C4 | C5 | H5 | 90.0° | 0.0° |
| H6 | C7 | C8 | H8 | 90.0° | 65.0° |
| H7 | C7 | C8 | H8 | 90.0° | 175.0° |
| H8 | C8 | N1 | H9 | 90.0° | 0.1° |
| H8 | C8 | C9 | N2 | 90.0° | 40.0° |
| C11 | N2 | H11 | C9 | 90.0° | 179.9° |
| N2 | C11 | C12 | C13 | 90.0° | 120.0° |
| N2 | C11 | C12 | H12 | 90.0° | 120.0° |
| N2 | C11 | C13 | H12 | 90.0° | 120.0° |
| N2 | C11 | C12 | O4 | 90.0° | 0.0° |
| N2 | C11 | C13 | C14 | 90.0° | 65.0° |
| N2 | C11 | C13 | H13 | 90.0° | 175.0° |
| N2 | C11 | C13 | H14 | 90.0° | 55.0° |
| N2 | C11 | C12 | N6 | 90.0° | 180.0° |
| H11 | N2 | C11 | C12 | 90.0° | 24.9° |
| H11 | N2 | C11 | C13 | 90.0° | 95.1° |
| H11 | N2 | C11 | H12 | 90.0° | 145.0° |
| C12 | C11 | C13 | H12 | 90.0° | 120.1° |
| C11 | C12 | O4 | N6 | 90.0° | 180.0° |
| C12 | C11 | C13 | C14 | 90.0° | 175.0° |
| C12 | C11 | C13 | H13 | 90.0° | 55.0° |
| C12 | C11 | C13 | H14 | 90.0° | 65.0° |
| C11 | C12 | N6 | C17 | 90.0° | 180.0° |
| C11 | C12 | N6 | H24 | 90.0° | 0.0° |
| C12 | C11 | N2 | C9 | 90.0° | 155.0° |
| C13 | C11 | C12 | O4 | 90.0° | 120.0° |
| C11 | C13 | C14 | H13 | 90.0° | 120.0° |
| C11 | C13 | C14 | H14 | 90.0° | 120.0° |
| C11 | C13 | H13 | H14 | 90.0° | 120.0° |
| C11 | C13 | C14 | C15 | 90.0° | 180.0° |
| C11 | C13 | C14 | H15 | 90.0° | 60.0° |
| C11 | C13 | C14 | H16 | 90.0° | 59.9° |
| C13 | C11 | N2 | C9 | 90.0° | 85.0° |
| C13 | C11 | C12 | N6 | 90.0° | 60.0° |
| H12 | C11 | C12 | O4 | 90.0° | 119.9° |
| H12 | C11 | C13 | C14 | 90.0° | 55.0° |
| H12 | C11 | C13 | H13 | 90.0° | 65.1° |
| H12 | C11 | C13 | H14 | 90.0° | 175.0° |
| H12 | C11 | N2 | C9 | 90.0° | 35.0° |
| H12 | C11 | C12 | N6 | 90.0° | 60.0° |
| O4 | C12 | N6 | C17 | 90.0° | 0.0° |
| O4 | C12 | N6 | H24 | 90.0° | 180.0° |
| C14 | C13 | H13 | H14 | 90.0° | 120.0° |
| C13 | C14 | C15 | H15 | 90.0° | 120.0° |
| C13 | C14 | C15 | H16 | 90.0° | 120.0° |
| C13 | C14 | H15 | H16 | 90.0° | 120.0° |
| C13 | C14 | C15 | N3 | 90.0° | 180.0° |
| C13 | C14 | C15 | H17 | 90.0° | 60.0° |
| C13 | C14 | C15 | H18 | 90.0° | 60.1° |
| H13 | C13 | C14 | C15 | 90.0° | 60.0° |
| H13 | C13 | C14 | H15 | 90.0° | 180.0° |
| H13 | C13 | C14 | H16 | 90.0° | 60.1° |
| H14 | C13 | C14 | C15 | 90.0° | 60.0° |
| H14 | C13 | C14 | H15 | 90.0° | 60.0° |
| H14 | C13 | C14 | H16 | 90.0° | 179.9° |
| C15 | C14 | H15 | H16 | 90.0° | 120.0° |
| C14 | C15 | N3 | H17 | 90.0° | 120.0° |
| C14 | C15 | N3 | H18 | 90.0° | 120.0° |
| C14 | C15 | H17 | H18 | 90.0° | 120.0° |
| C14 | C15 | N3 | C16 | 90.0° | 180.0° |
| C14 | C15 | N3 | H19 | 90.0° | 0.0° |
| H15 | C14 | C15 | N3 | 90.0° | 60.0° |
| H15 | C14 | C15 | H17 | 90.0° | 179.9° |
| H15 | C14 | C15 | H18 | 90.0° | 60.0° |
| H16 | C14 | C15 | N3 | 90.0° | 60.0° |
| H16 | C14 | C15 | H17 | 90.0° | 60.0° |
| H16 | C14 | C15 | H18 | 90.0° | 179.9° |
| N3 | C15 | H17 | H18 | 90.0° | 120.0° |
| C15 | N3 | C16 | H19 | 90.0° | 180.0° |
| C15 | N3 | C16 | N4 | 90.0° | 0.0° |
| C15 | N3 | C16 | N5 | 90.0° | 180.0° |
| H17 | C15 | N3 | C16 | 90.0° | 60.0° |
| H17 | C15 | N3 | H19 | 90.0° | 120.0° |
| H18 | C15 | N3 | C16 | 90.0° | 60.1° |
| H18 | C15 | N3 | H19 | 90.0° | 120.0° |
| N3 | C16 | N4 | N5 | 90.0° | 180.0° |
| N3 | C16 | N4 | H20 | 90.0° | 0.1° |
| N3 | C16 | N4 | H21 | 90.0° | 180.0° |
| N3 | C16 | N5 | H22 | 90.0° | 0.0° |
| N3 | C16 | N5 | H23 | 90.0° | 180.0° |
| H19 | N3 | C16 | N4 | 90.0° | 180.0° |
| H19 | N3 | C16 | N5 | 90.0° | 0.0° |
| C16 | N4 | H20 | H21 | 90.0° | 180.0° |
| N4 | C16 | N5 | H22 | 90.0° | 180.0° |
| N4 | C16 | N5 | H23 | 90.0° | 0.0° |
| N5 | C16 | N4 | H20 | 90.0° | 180.0° |
| N5 | C16 | N4 | H21 | 90.0° | 0.0° |
| C16 | N5 | H22 | H23 | 90.0° | 180.0° |
| C17 | N6 | H24 | C12 | 180.0° | 179.9° |
| N6 | C17 | C18 | C19 | 116.2° | 120.0° |
| N6 | C17 | C18 | H25 | 122.0° | 120.0° |
| N6 | C17 | C19 | H25 | 116.6° | 120.1° |
| N6 | C17 | C18 | O5 | 27.3° | 18.8° |
| N6 | C17 | C19 | C20 | 155.7° | 64.9° |
| N6 | C17 | C19 | C21 | 83.1° | 55.1° |
| N6 | C17 | C19 | H26 | 36.2° | 175.1° |
| N6 | C17 | C18 | N7 | 152.2° | 161.3° |
| H24 | N6 | C17 | C18 | 156.3° | 25.1° |
| H24 | N6 | C17 | C19 | 81.0° | 95.0° |
| H24 | N6 | C17 | H25 | 35.0° | 145.0° |
| C18 | C17 | C19 | H25 | 121.6° | 119.9° |
| C17 | C18 | O5 | N7 | 179.5° | 179.9° |
| C18 | C17 | C19 | C20 | 33.9° | 175.1° |
| C18 | C17 | C19 | C21 | 155.1° | 64.9° |
| C18 | C17 | C19 | H26 | 85.6° | 55.1° |
| C17 | C18 | N7 | C22 | 177.0° | 175.2° |
| C17 | C18 | N7 | H34 | 3.0° | 4.7° |
| C18 | C17 | N6 | C12 | 23.8° | 155.0° |
| C19 | C17 | C18 | O5 | 88.9° | 101.3° |
| C17 | C19 | C20 | C21 | 124.9° | 120.0° |
| C17 | C19 | C20 | H26 | 119.3° | 120.1° |
| C17 | C19 | C21 | H26 | 119.1° | 120.1° |
| C17 | C19 | C20 | H27 | 180.0° | 67.3° |
| C17 | C19 | C20 | H28 | 60.0° | 172.6° |
| C17 | C19 | C20 | H29 | 60.0° | 52.7° |
| C17 | C19 | C21 | H30 | 180.0° | 60.0° |
| C17 | C19 | C21 | H31 | 60.0° | 180.0° |
| C17 | C19 | C21 | H32 | 60.0° | 60.0° |
| C19 | C17 | N6 | C12 | 99.0° | 85.0° |
| C19 | C17 | C18 | N7 | 91.6° | 78.6° |
| H25 | C17 | C18 | O5 | 149.3° | 138.8° |
| H25 | C17 | C19 | C20 | 87.7° | 55.2° |
| H25 | C17 | C19 | C21 | 33.5° | 175.2° |
| H25 | C17 | C19 | H26 | 152.8° | 64.8° |
| H25 | C17 | N6 | C12 | 145.1° | 35.1° |
| H25 | C17 | C18 | N7 | 30.2° | 41.3° |
| O5 | C18 | N7 | C22 | 2.5° | 4.9° |
| O5 | C18 | N7 | H34 | 177.5° | 175.2° |
| C20 | C19 | C21 | H26 | 115.8° | 120.0° |
| C19 | C20 | H27 | H28 | 120.0° | 120.0° |
| C19 | C20 | H27 | H29 | 120.0° | 120.0° |
| C19 | C20 | H28 | H29 | 120.0° | 120.0° |
| C20 | C19 | C21 | H30 | 54.9° | 180.0° |
| C20 | C19 | C21 | H31 | 65.1° | 60.0° |
| C20 | C19 | C21 | H32 | 174.9° | 60.0° |
| C21 | C19 | C20 | H27 | 55.1° | 52.6° |
| C21 | C19 | C20 | H28 | 175.1° | 67.4° |
| C21 | C19 | C20 | H29 | 64.9° | 172.7° |
| C19 | C21 | H30 | H31 | 120.0° | 120.1° |
| C19 | C21 | H30 | H32 | 120.0° | 120.0° |
| C19 | C21 | H31 | H32 | 120.0° | 120.0° |
| H26 | C19 | C20 | H27 | 60.7° | 172.6° |
| H26 | C19 | C20 | H28 | 59.3° | 52.6° |
| H26 | C19 | C20 | H29 | 179.3° | 67.4° |
| H26 | C19 | C21 | H30 | 60.9° | 60.1° |
| H26 | C19 | C21 | H31 | 179.1° | 60.0° |
| H26 | C19 | C21 | H32 | 59.1° | 180.0° |
| H27 | C20 | H28 | H29 | 120.0° | 120.0° |
| H30 | C21 | H31 | H32 | 120.0° | 120.0° |
| O6 | C27 | C22 | H46 | 119.8° | 120.0° |
| O6 | C27 | C22 | H47 | 119.8° | 120.0° |
| O6 | C27 | C22 | N7 | 47.1° | 65.0° |
| O6 | C27 | C22 | C23 | 84.5° | 55.0° |
| O6 | C27 | C22 | H39 | 164.7° | 175.0° |
| O6 | C27 | H46 | H47 | 120.7° | 120.1° |
| C27 | C22 | N7 | C23 | 129.9° | 120.0° |
| C27 | C22 | N7 | H39 | 117.5° | 120.0° |
| C27 | C22 | C23 | H39 | 110.5° | 120.0° |
| C27 | C22 | C23 | C24 | 177.0° | 175.0° |
| C22 | C27 | O6 | H33 | 180.0° | 180.0° |
| C27 | C22 | N7 | H34 | 43.1° | 95.1° |
| C27 | C22 | C23 | H40 | 57.3° | 65.0° |
| C27 | C22 | C23 | H41 | 63.3° | 54.9° |
| C22 | C27 | H46 | H47 | 120.7° | 120.0° |
| C27 | C22 | N7 | C18 | 136.9° | 85.0° |
| N7 | C22 | C23 | H39 | 112.6° | 120.0° |
| N7 | C22 | C23 | C24 | 40.0° | 65.0° |
| C22 | N7 | H34 | C18 | 180.0° | 179.9° |
| N7 | C22 | C23 | H40 | 79.7° | 55.0° |
| N7 | C22 | C23 | H41 | 159.7° | 174.9° |
| N7 | C22 | C27 | H46 | 166.9° | 175.0° |
| N7 | C22 | C27 | H47 | 72.7° | 55.0° |
| C22 | C23 | C24 | H40 | 119.7° | 119.9° |
| C22 | C23 | C24 | H41 | 119.7° | 120.1° |
| C22 | C23 | C24 | C25 | 164.4° | 180.0° |
| C23 | C22 | N7 | H34 | 86.7° | 25.0° |
| C22 | C23 | H40 | H41 | 120.9° | 120.0° |
| C22 | C23 | C24 | H42 | 43.8° | 60.1° |
| C22 | C23 | C24 | H43 | 75.0° | 59.9° |
| C23 | C22 | C27 | H46 | 35.3° | 64.9° |
| C23 | C22 | C27 | H47 | 155.7° | 175.0° |
| C23 | C22 | N7 | C18 | 93.3° | 154.9° |
| C23 | C24 | C25 | H42 | 120.6° | 120.0° |
| C23 | C24 | C25 | H43 | 120.6° | 120.1° |
| C23 | C24 | C25 | N8 | 144.7° | 180.0° |
| C24 | C23 | C22 | H39 | 72.5° | 55.0° |
| C24 | C23 | H40 | H41 | 120.9° | 120.0° |
| C23 | C24 | H42 | H43 | 118.2° | 120.0° |
| C23 | C24 | C25 | H44 | 24.7° | 60.0° |
| C23 | C24 | C25 | H45 | 95.4° | 60.0° |
| C24 | C25 | N8 | H44 | 120.0° | 119.9° |
| C24 | C25 | N8 | H45 | 120.0° | 120.0° |
| C24 | C25 | N8 | C26 | 99.8° | 180.0° |
| C24 | C25 | N8 | H35 | 80.2° | 0.0° |
| C25 | C24 | C23 | H40 | 75.9° | 60.0° |
| C25 | C24 | C23 | H41 | 44.7° | 60.0° |
| C25 | C24 | H42 | H43 | 118.2° | 120.0° |
| C24 | C25 | H44 | H45 | 120.1° | 120.0° |
| C25 | N8 | C26 | H35 | 180.0° | 180.0° |
| C25 | N8 | C26 | N10 | 0.7° | 0.1° |
| C25 | N8 | C26 | N9 | 179.5° | 180.0° |
| N8 | C25 | C24 | H42 | 94.8° | 60.0° |
| N8 | C25 | C24 | H43 | 24.1° | 60.0° |
| N8 | C25 | H44 | H45 | 120.1° | 120.0° |
| N8 | C26 | N10 | N9 | 179.8° | 180.0° |
| N8 | C26 | N9 | H36 | 179.8° | 0.0° |
| N8 | C26 | N9 | H37 | 0.2° | 180.0° |
| N8 | C26 | N10 | H38 | 179.8° | 180.0° |
| C26 | N8 | C25 | H44 | 140.3° | 60.1° |
| C26 | N8 | C25 | H45 | 20.2° | 60.0° |
| N10 | C26 | N8 | H35 | 179.3° | 180.0° |
| N10 | C26 | N9 | H36 | 0.0° | 180.0° |
| N10 | C26 | N9 | H37 | 180.0° | 0.0° |
| N9 | C26 | N8 | H35 | 0.5° | 0.0° |
| C26 | N9 | H36 | H37 | 180.0° | 180.0° |
| N9 | C26 | N10 | H38 | 0.0° | 0.0° |
| H33 | O6 | C27 | H46 | 60.3° | 60.0° |
| H33 | O6 | C27 | H47 | 60.2° | 60.0° |
| H34 | N7 | C22 | H39 | 160.6° | 144.9° |
| H35 | N8 | C25 | H44 | 39.7° | 120.0° |
| H35 | N8 | C25 | H45 | 159.8° | 120.0° |
| H39 | C22 | C23 | H40 | 167.8° | 175.0° |
| H39 | C22 | C23 | H41 | 47.2° | 65.1° |
| H39 | C22 | C27 | H46 | 75.5° | 55.0° |
| H39 | C22 | C27 | H47 | 45.0° | 65.0° |
| H39 | C22 | N7 | C18 | 19.4° | 35.0° |
| H40 | C23 | C24 | H42 | 163.5° | NaN° |
| H40 | C23 | C24 | H43 | 44.7° | 60.0° |
| H41 | C23 | C24 | H42 | 75.9° | 60.0° |
| H41 | C23 | C24 | H43 | 165.3° | 180.0° |
| H42 | C24 | C25 | H44 | 145.3° | 60.0° |
| H42 | C24 | C25 | H45 | 25.2° | 180.0° |
| H43 | C24 | C25 | H44 | 95.9° | 179.9° |
| H43 | C24 | C25 | H45 | 144.0° | 60.0° |
