PRD_001220
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C4 | sing | 1.51Å | 1.51Å | |
| C7 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| O1 | C4 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C10 | sing | 1.37Å | 1.33Å | |
| C10 | N2 | doub | 1.30Å | 1.34Å | |
| C10 | N3 | sing | 1.37Å | 1.32Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | C11 | sing | 1.46Å | 1.45Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | N5 | sing | 1.46Å | 1.46Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N5 | C16 | sing | 1.37Å | 1.33Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C16 | N6 | sing | 1.33Å | 1.33Å | |
| C16 | N7 | doub | 1.33Å | 1.33Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N7 | H25 | sing | 0.97Å | 1.00Å | |
| N8 | C17 | sing | 1.46Å | 1.46Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | O3 | doub | 1.21Å | 1.24Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| N9 | C22 | sing | 1.47Å | 1.45Å | |
| N9 | H35 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | O4 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | N10 | sing | 1.46Å | 1.46Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| N10 | C27 | sing | 1.37Å | 1.33Å | |
| N10 | H43 | sing | 0.97Å | 1.00Å | |
| C27 | N11 | sing | 1.33Å | 1.33Å | |
| C27 | N12 | doub | 1.33Å | 1.33Å | |
| N11 | H44 | sing | 0.97Å | 1.00Å | |
| N11 | H45 | sing | 0.97Å | 1.00Å | |
| N12 | H46 | sing | 0.97Å | 1.00Å | |
| N12 | H47 | sing | 0.97Å | 1.00Å | |
| C28 | N13 | sing | 1.46Å | 1.45Å | |
| N13 | H48 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | C35 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C30 | H51 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.39Å | 1.41Å | Aromatic |
| C31 | H52 | sing | 1.08Å | 1.08Å | |
| C34 | C32 | doub | 1.39Å | 1.41Å | Aromatic |
| C32 | C33 | sing | 1.48Å | 1.51Å | |
| C33 | N14 | doub | 1.30Å | 1.33Å | |
| C33 | N15 | sing | 1.38Å | 1.33Å | |
| N14 | H53 | sing | 0.97Å | 1.00Å | |
| N15 | H54 | sing | 0.97Å | 1.00Å | |
| N15 | H55 | sing | 0.97Å | 1.00Å | |
| C35 | C34 | sing | 1.38Å | 1.43Å | Aromatic |
| C34 | H56 | sing | 1.08Å | 1.08Å | |
| C35 | H57 | sing | 1.08Å | 1.08Å | |
| C4 | N4 | sing | 1.35Å | 1.32Å | |
| C12 | N8 | sing | 1.35Å | 1.33Å | |
| C18 | N9 | sing | 1.35Å | 1.33Å | |
| C23 | N13 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C5 | C7 | 120.3° | 120.0° |
| C5 | C3 | C8 | 119.4° | 120.0° |
| C5 | C3 | H2 | 120.3° | 120.0° |
| C3 | C5 | H7 | 119.8° | 120.0° |
| C5 | C7 | C6 | 120.1° | 120.0° |
| C5 | C7 | C2 | 119.2° | 120.0° |
| C7 | C5 | H7 | 119.8° | 120.0° |
| C3 | C8 | C1 | 120.7° | 120.0° |
| C8 | C3 | H2 | 120.3° | 120.0° |
| C3 | C8 | H10 | 119.7° | 120.0° |
| C7 | C6 | C4 | 114.1° | 109.5° |
| C6 | C7 | C2 | 120.5° | 120.0° |
| C7 | C6 | H8 | 108.3° | 109.5° |
| C7 | C6 | H9 | 108.3° | 109.5° |
| C6 | C4 | O1 | 122.3° | 120.0° |
| C4 | C6 | H8 | 108.3° | 109.5° |
| C4 | C6 | H9 | 108.3° | 109.5° |
| C6 | C4 | N4 | 114.3° | 120.0° |
| C7 | C2 | C1 | 121.6° | 120.0° |
| C7 | C2 | H1 | 119.2° | 120.0° |
| C8 | C1 | C2 | 118.8° | 120.0° |
| C8 | C1 | C9 | 120.3° | 120.0° |
| C1 | C8 | H10 | 119.6° | 120.0° |
| O1 | C4 | N4 | 123.4° | 120.0° |
| C2 | C1 | C9 | 120.9° | 120.0° |
| C1 | C2 | H1 | 119.2° | 120.0° |
| C1 | C9 | N1 | 111.3° | 109.4° |
| C1 | C9 | H11 | 109.0° | 109.5° |
| C1 | C9 | H12 | 109.0° | 109.5° |
| C9 | N1 | C10 | 124.9° | 120.0° |
| C9 | N1 | H3 | 117.6° | 120.0° |
| N1 | C9 | H11 | 109.0° | 109.5° |
| N1 | C9 | H12 | 109.1° | 109.5° |
| N1 | C10 | N2 | 120.8° | 120.0° |
| N1 | C10 | N3 | 119.4° | 120.0° |
| C10 | N1 | H3 | 117.6° | 120.0° |
| N2 | C10 | N3 | 119.7° | 120.0° |
| C10 | N2 | H4 | 112.0° | 120.0° |
| C10 | N3 | H5 | 120.0° | 120.0° |
| C10 | N3 | H6 | 120.0° | 120.0° |
| H5 | N3 | H6 | 120.0° | 120.0° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.4° |
| C11 | N4 | H13 | 119.4° | 120.0° |
| N4 | C11 | C12 | 109.2° | 109.5° |
| N4 | C11 | C13 | 109.3° | 109.5° |
| N4 | C11 | H14 | 109.6° | 109.5° |
| C11 | N4 | C4 | 121.2° | 120.0° |
| H13 | N4 | C4 | 119.4° | 120.0° |
| C12 | C11 | C13 | 111.3° | 109.4° |
| C12 | C11 | H14 | 108.7° | 109.5° |
| C11 | C12 | O2 | 120.5° | 120.0° |
| C11 | C12 | N8 | 116.4° | 120.0° |
| C13 | C11 | H14 | 108.6° | 109.5° |
| C11 | C13 | C14 | 113.5° | 109.4° |
| C11 | C13 | H15 | 108.5° | 109.5° |
| C11 | C13 | H16 | 108.4° | 109.5° |
| O2 | C12 | N8 | 123.2° | 120.0° |
| C14 | C13 | H15 | 108.4° | 109.5° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C13 | C14 | C15 | 109.8° | 109.4° |
| C13 | C14 | H17 | 109.4° | 109.5° |
| C13 | C14 | H18 | 109.4° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| C15 | C14 | H17 | 109.4° | 109.5° |
| C15 | C14 | H18 | 109.4° | 109.5° |
| C14 | C15 | N5 | 114.1° | 109.5° |
| C14 | C15 | H19 | 108.3° | 109.5° |
| C14 | C15 | H20 | 108.3° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| N5 | C15 | H19 | 108.3° | 109.5° |
| N5 | C15 | H20 | 108.3° | 109.5° |
| C15 | N5 | C16 | 123.9° | 120.0° |
| C15 | N5 | H21 | 118.0° | 120.0° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| C16 | N5 | H21 | 118.1° | 120.0° |
| N5 | C16 | N6 | 120.6° | 120.0° |
| N5 | C16 | N7 | 119.9° | 120.0° |
| N6 | C16 | N7 | 119.6° | 119.9° |
| C16 | N6 | H22 | 120.0° | 119.9° |
| C16 | N6 | H23 | 120.0° | 120.0° |
| C16 | N7 | H24 | 120.0° | 120.0° |
| C16 | N7 | H25 | 120.0° | 120.0° |
| H22 | N6 | H23 | 120.0° | 120.1° |
| H24 | N7 | H25 | 120.0° | 120.0° |
| C17 | N8 | H26 | 118.9° | 120.1° |
| N8 | C17 | C18 | 114.8° | 109.4° |
| N8 | C17 | C19 | 109.9° | 109.5° |
| N8 | C17 | H27 | 108.8° | 109.5° |
| C17 | N8 | C12 | 122.1° | 119.9° |
| H26 | N8 | C12 | 119.0° | 120.0° |
| C18 | C17 | C19 | 107.4° | 109.4° |
| C18 | C17 | H27 | 108.0° | 109.5° |
| C17 | C18 | O3 | 120.7° | 120.0° |
| C17 | C18 | N9 | 115.6° | 119.9° |
| C19 | C17 | H27 | 107.7° | 109.5° |
| C17 | C19 | C20 | 109.8° | 109.5° |
| C17 | C19 | C21 | 110.0° | 109.5° |
| C17 | C19 | H28 | 109.1° | 109.5° |
| O3 | C18 | N9 | 123.7° | 120.0° |
| C20 | C19 | C21 | 109.1° | 109.5° |
| C20 | C19 | H28 | 109.3° | 109.4° |
| C19 | C20 | H29 | 109.5° | 109.4° |
| C19 | C20 | H30 | 109.4° | 109.5° |
| C19 | C20 | H31 | 109.5° | 109.4° |
| C21 | C19 | H28 | 109.5° | 109.4° |
| C19 | C21 | H32 | 109.5° | 109.4° |
| C19 | C21 | H33 | 109.5° | 109.5° |
| C19 | C21 | H34 | 109.5° | 109.4° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H29 | C20 | H31 | 109.5° | 109.5° |
| H30 | C20 | H31 | 109.5° | 109.5° |
| H32 | C21 | H33 | 109.4° | 109.5° |
| H32 | C21 | H34 | 109.5° | 109.5° |
| H33 | C21 | H34 | 109.5° | 109.5° |
| C22 | N9 | H35 | 119.0° | 120.0° |
| N9 | C22 | C23 | 106.1° | 109.5° |
| N9 | C22 | C24 | 110.3° | 109.5° |
| N9 | C22 | H36 | 110.7° | 109.5° |
| C22 | N9 | C18 | 122.1° | 120.0° |
| H35 | N9 | C18 | 119.0° | 120.1° |
| C23 | C22 | C24 | 110.4° | 109.5° |
| C23 | C22 | H36 | 109.7° | 109.5° |
| C22 | C23 | O4 | 120.7° | 120.0° |
| C22 | C23 | N13 | 116.6° | 120.1° |
| C24 | C22 | H36 | 109.6° | 109.4° |
| C22 | C24 | C25 | 114.7° | 109.5° |
| C22 | C24 | H37 | 108.1° | 109.4° |
| C22 | C24 | H38 | 108.2° | 109.5° |
| O4 | C23 | N13 | 122.7° | 120.0° |
| C25 | C24 | H37 | 108.1° | 109.5° |
| C25 | C24 | H38 | 108.1° | 109.5° |
| C24 | C25 | C26 | 110.4° | 109.5° |
| C24 | C25 | H39 | 109.3° | 109.5° |
| C24 | C25 | H40 | 109.3° | 109.5° |
| H37 | C24 | H38 | 109.5° | 109.4° |
| C26 | C25 | H39 | 109.2° | 109.4° |
| C26 | C25 | H40 | 109.2° | 109.5° |
| C25 | C26 | N10 | 113.7° | 109.5° |
| C25 | C26 | H41 | 108.4° | 109.4° |
| C25 | C26 | H42 | 108.4° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| N10 | C26 | H41 | 108.4° | 109.5° |
| N10 | C26 | H42 | 108.4° | 109.4° |
| C26 | N10 | C27 | 124.3° | 120.0° |
| C26 | N10 | H43 | 117.9° | 120.0° |
| H41 | C26 | H42 | 109.5° | 109.5° |
| C27 | N10 | H43 | 117.9° | 120.0° |
| N10 | C27 | N11 | 120.4° | 120.0° |
| N10 | C27 | N12 | 119.8° | 120.0° |
| N11 | C27 | N12 | 119.9° | 120.0° |
| C27 | N11 | H44 | 120.0° | 120.0° |
| C27 | N11 | H45 | 120.0° | 120.0° |
| C27 | N12 | H46 | 120.0° | 120.0° |
| C27 | N12 | H47 | 120.0° | 120.0° |
| H44 | N11 | H45 | 120.0° | 120.0° |
| H46 | N12 | H47 | 120.0° | 120.0° |
| C28 | N13 | H48 | 119.0° | 120.0° |
| N13 | C28 | C29 | 109.9° | 109.5° |
| N13 | C28 | H49 | 109.4° | 109.5° |
| N13 | C28 | H50 | 109.4° | 109.4° |
| C28 | N13 | C23 | 122.0° | 120.0° |
| H48 | N13 | C23 | 119.0° | 120.0° |
| C29 | C28 | H49 | 109.4° | 109.5° |
| C29 | C28 | H50 | 109.4° | 109.5° |
| C28 | C29 | C35 | 120.8° | 119.9° |
| C28 | C29 | C30 | 120.4° | 119.9° |
| H49 | C28 | H50 | 109.5° | 109.5° |
| C35 | C29 | C30 | 118.7° | 120.2° |
| C29 | C35 | C34 | 120.4° | 120.1° |
| C29 | C35 | H57 | 119.8° | 119.9° |
| C29 | C30 | C31 | 120.9° | 120.2° |
| C29 | C30 | H51 | 119.6° | 119.9° |
| C31 | C30 | H51 | 119.6° | 119.9° |
| C30 | C31 | C32 | 120.9° | 119.8° |
| C30 | C31 | H52 | 119.6° | 120.1° |
| C32 | C31 | H52 | 119.6° | 120.0° |
| C31 | C32 | C34 | 118.4° | 119.7° |
| C31 | C32 | C33 | 120.8° | 120.1° |
| C34 | C32 | C33 | 120.8° | 120.1° |
| C32 | C34 | C35 | 120.9° | 119.9° |
| C32 | C34 | H56 | 119.6° | 120.1° |
| C32 | C33 | N14 | 117.9° | 120.0° |
| C32 | C33 | N15 | 121.9° | 120.0° |
| N14 | C33 | N15 | 120.1° | 120.0° |
| C33 | N14 | H53 | 112.0° | 120.0° |
| C33 | N15 | H54 | 120.0° | 120.0° |
| C33 | N15 | H55 | 120.0° | 120.0° |
| H54 | N15 | H55 | 120.0° | 120.0° |
| C35 | C34 | H56 | 119.6° | 120.1° |
| C34 | C35 | H57 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C5 | C7 | H7 | 180.0° | 179.7° |
| C5 | C3 | C8 | H2 | 180.0° | 180.0° |
| C3 | C5 | C7 | C6 | 173.8° | 179.7° |
| C3 | C5 | C7 | C2 | 0.5° | 0.3° |
| C5 | C3 | C8 | C1 | 0.3° | 0.0° |
| C5 | C3 | C8 | H10 | 179.7° | 180.0° |
| C7 | C5 | C3 | C8 | 0.1° | 0.3° |
| C5 | C7 | C6 | C2 | 174.3° | 180.0° |
| C5 | C7 | C6 | C4 | 87.1° | 90.1° |
| C5 | C7 | C2 | C1 | 0.6° | 0.1° |
| C5 | C7 | C2 | H1 | 179.4° | 180.0° |
| C7 | C5 | C3 | H2 | 179.9° | 179.7° |
| C5 | C7 | C6 | H8 | 152.2° | 30.0° |
| C5 | C7 | C6 | H9 | 33.6° | 150.0° |
| C3 | C8 | C1 | H10 | 180.0° | 180.0° |
| C3 | C8 | C1 | C2 | 0.2° | 0.3° |
| C3 | C8 | C1 | C9 | 179.7° | 180.0° |
| C8 | C3 | C5 | H7 | 179.9° | 180.0° |
| C7 | C6 | C4 | H8 | 120.7° | 120.1° |
| C7 | C6 | C4 | H9 | 120.7° | 120.0° |
| C7 | C6 | C4 | O1 | 55.3° | 0.0° |
| C6 | C7 | C2 | C1 | 173.7° | 179.9° |
| C6 | C7 | C2 | H1 | 6.3° | 0.0° |
| C6 | C7 | C5 | H7 | 6.2° | 0.0° |
| C7 | C6 | H8 | H9 | 117.9° | 120.0° |
| C7 | C6 | C4 | N4 | 122.9° | 180.0° |
| C4 | C6 | C7 | C2 | 87.2° | 90.0° |
| C6 | C4 | O1 | N4 | 178.0° | 179.9° |
| C4 | C6 | H8 | H9 | 117.9° | 120.0° |
| C6 | C4 | N4 | C11 | 179.6° | 180.0° |
| C6 | C4 | N4 | H13 | 0.4° | 0.1° |
| C7 | C2 | C1 | C8 | 0.2° | 0.4° |
| C7 | C2 | C1 | H1 | 180.0° | 179.9° |
| C7 | C2 | C1 | C9 | 179.2° | 180.0° |
| C2 | C7 | C5 | H7 | 179.4° | 180.0° |
| C2 | C7 | C6 | H8 | 33.5° | 150.0° |
| C2 | C7 | C6 | H9 | 152.1° | 30.0° |
| C8 | C1 | C2 | C9 | 179.5° | 179.6° |
| C8 | C1 | C9 | N1 | 49.5° | 90.3° |
| C8 | C1 | C2 | H1 | 179.7° | 179.7° |
| C1 | C8 | C3 | H2 | 179.7° | 180.0° |
| C8 | C1 | C9 | H11 | 70.7° | 29.7° |
| C8 | C1 | C9 | H12 | 169.8° | 149.6° |
| O1 | C4 | C6 | H8 | 175.9° | 120.0° |
| O1 | C4 | C6 | H9 | 65.4° | 120.0° |
| O1 | C4 | N4 | C11 | 1.5° | 0.1° |
| O1 | C4 | N4 | H13 | 178.6° | 179.9° |
| C2 | C1 | C9 | N1 | 129.9° | 90.0° |
| C2 | C1 | C8 | H10 | 179.8° | 179.6° |
| C2 | C1 | C9 | H11 | 109.8° | 150.0° |
| C2 | C1 | C9 | H12 | 9.6° | 30.0° |
| C1 | C9 | N1 | H11 | 120.2° | 120.0° |
| C1 | C9 | N1 | H12 | 120.3° | 120.0° |
| C1 | C9 | N1 | C10 | 90.3° | 180.0° |
| C9 | C1 | C2 | H1 | 0.8° | 0.0° |
| C1 | C9 | N1 | H3 | 89.7° | 0.0° |
| C9 | C1 | C8 | H10 | 0.3° | 0.0° |
| C1 | C9 | H11 | H12 | 119.1° | 120.0° |
| C9 | N1 | C10 | H3 | 180.0° | 179.9° |
| C9 | N1 | C10 | N2 | 4.5° | 0.1° |
| C9 | N1 | C10 | N3 | 178.5° | 180.0° |
| N1 | C9 | H11 | H12 | 119.2° | 120.0° |
| N1 | C10 | N2 | N3 | 177.0° | 179.9° |
| N1 | C10 | N2 | H4 | 177.1° | 180.0° |
| N1 | C10 | N3 | H5 | 177.1° | 0.1° |
| N1 | C10 | N3 | H6 | 2.9° | 180.0° |
| C10 | N1 | C9 | H11 | 149.5° | 60.0° |
| C10 | N1 | C9 | H12 | 30.0° | 60.0° |
| N2 | C10 | N1 | H3 | 175.5° | 180.0° |
| N2 | C10 | N3 | H5 | 0.0° | 180.0° |
| N2 | C10 | N3 | H6 | 180.0° | 0.1° |
| N3 | C10 | N1 | H3 | 1.6° | 0.1° |
| N3 | C10 | N2 | H4 | 0.0° | 0.1° |
| C10 | N3 | H5 | H6 | 180.0° | 180.0° |
| H2 | C3 | C5 | H7 | 0.1° | 0.0° |
| H2 | C3 | C8 | H10 | 0.3° | 0.0° |
| H3 | N1 | C9 | H11 | 30.5° | 120.0° |
| H3 | N1 | C9 | H12 | 150.0° | 120.0° |
| H8 | C6 | C4 | N4 | 2.3° | 59.9° |
| H9 | C6 | C4 | N4 | 116.4° | 60.1° |
| C11 | N4 | H13 | C4 | 180.0° | 179.9° |
| N4 | C11 | C12 | C13 | 120.8° | 120.0° |
| N4 | C11 | C12 | H14 | 119.6° | 120.0° |
| N4 | C11 | C13 | H14 | 119.6° | 120.0° |
| N4 | C11 | C12 | O2 | 51.5° | 0.0° |
| N4 | C11 | C13 | C14 | 56.4° | 65.0° |
| N4 | C11 | C13 | H15 | 64.2° | 55.0° |
| N4 | C11 | C13 | H16 | 177.0° | 175.0° |
| N4 | C11 | C12 | N8 | 128.8° | 180.0° |
| H13 | N4 | C11 | C12 | 53.5° | 25.1° |
| H13 | N4 | C11 | C13 | 68.5° | 94.9° |
| H13 | N4 | C11 | H14 | 172.5° | 145.1° |
| C12 | C11 | C13 | H14 | 119.7° | 120.0° |
| C11 | C12 | O2 | N8 | 179.7° | 180.0° |
| C12 | C11 | C13 | C14 | 177.1° | 175.0° |
| C12 | C11 | C13 | H15 | 56.5° | 65.0° |
| C12 | C11 | C13 | H16 | 62.3° | 55.0° |
| C11 | C12 | N8 | C17 | 177.6° | 180.0° |
| C11 | C12 | N8 | H26 | 2.4° | 0.0° |
| C12 | C11 | N4 | C4 | 126.5° | 155.0° |
| C13 | C11 | C12 | O2 | 69.3° | 120.0° |
| C11 | C13 | C14 | H15 | 120.6° | 120.0° |
| C11 | C13 | C14 | H16 | 120.6° | 119.9° |
| C11 | C13 | H15 | H16 | 118.2° | 120.0° |
| C11 | C13 | C14 | C15 | 60.5° | 180.0° |
| C11 | C13 | C14 | H17 | 59.6° | 60.0° |
| C11 | C13 | C14 | H18 | 179.5° | 60.0° |
| C13 | C11 | N4 | C4 | 111.5° | 85.0° |
| C13 | C11 | C12 | N8 | 110.4° | 60.0° |
| H14 | C11 | C12 | O2 | 171.1° | 120.0° |
| H14 | C11 | C13 | C14 | 63.2° | 55.0° |
| H14 | C11 | C13 | H15 | 176.2° | 175.0° |
| H14 | C11 | C13 | H16 | 57.4° | 65.0° |
| H14 | C11 | N4 | C4 | 7.4° | 35.0° |
| H14 | C11 | C12 | N8 | 9.2° | 60.0° |
| O2 | C12 | N8 | C17 | 2.7° | 0.0° |
| O2 | C12 | N8 | H26 | 177.3° | 180.0° |
| C14 | C13 | H15 | H16 | 118.2° | 120.0° |
| C13 | C14 | C15 | H17 | 120.1° | 120.0° |
| C13 | C14 | C15 | H18 | 120.0° | 119.9° |
| C13 | C14 | H17 | H18 | 119.9° | 120.0° |
| C13 | C14 | C15 | N5 | 175.9° | 180.0° |
| C13 | C14 | C15 | H19 | 55.3° | 60.0° |
| C13 | C14 | C15 | H20 | 63.4° | 60.0° |
| H15 | C13 | C14 | C15 | 178.9° | 60.0° |
| H15 | C13 | C14 | H17 | 61.0° | 180.0° |
| H15 | C13 | C14 | H18 | 58.9° | 60.0° |
| H16 | C13 | C14 | C15 | 60.1° | 60.1° |
| H16 | C13 | C14 | H17 | 179.8° | 59.9° |
| H16 | C13 | C14 | H18 | 59.9° | 180.0° |
| C15 | C14 | H17 | H18 | 119.8° | 120.1° |
| C14 | C15 | N5 | H19 | 120.7° | 120.0° |
| C14 | C15 | N5 | H20 | 120.7° | 120.0° |
| C14 | C15 | H19 | H20 | 117.9° | 120.0° |
| C14 | C15 | N5 | C16 | 112.0° | 180.0° |
| C14 | C15 | N5 | H21 | 68.0° | 0.0° |
| H17 | C14 | C15 | N5 | 64.0° | 60.0° |
| H17 | C14 | C15 | H19 | 175.3° | 180.0° |
| H17 | C14 | C15 | H20 | 56.7° | 60.0° |
| H18 | C14 | C15 | N5 | 55.9° | 60.0° |
| H18 | C14 | C15 | H19 | 64.8° | 60.0° |
| H18 | C14 | C15 | H20 | 176.6° | 180.0° |
| N5 | C15 | H19 | H20 | 117.9° | 120.0° |
| C15 | N5 | C16 | H21 | 180.0° | 180.0° |
| C15 | N5 | C16 | N6 | 179.2° | 0.0° |
| C15 | N5 | C16 | N7 | 1.5° | 180.0° |
| H19 | C15 | N5 | C16 | 127.3° | 60.0° |
| H19 | C15 | N5 | H21 | 52.7° | 120.0° |
| H20 | C15 | N5 | C16 | 8.6° | 60.0° |
| H20 | C15 | N5 | H21 | 171.4° | 120.0° |
| N5 | C16 | N6 | N7 | 179.3° | 179.9° |
| N5 | C16 | N6 | H22 | 179.3° | 0.1° |
| N5 | C16 | N6 | H23 | 0.7° | 180.0° |
| N5 | C16 | N7 | H24 | 179.3° | 180.0° |
| N5 | C16 | N7 | H25 | 0.7° | 0.1° |
| H21 | N5 | C16 | N6 | 0.8° | 179.9° |
| H21 | N5 | C16 | N7 | 178.5° | 0.0° |
| C16 | N6 | H22 | H23 | 180.0° | 179.9° |
| N6 | C16 | N7 | H24 | 0.0° | 0.1° |
| N6 | C16 | N7 | H25 | 180.0° | 180.0° |
| N7 | C16 | N6 | H22 | 0.0° | 180.0° |
| N7 | C16 | N6 | H23 | 180.0° | 0.1° |
| C16 | N7 | H24 | H25 | 180.0° | 179.9° |
| C17 | N8 | H26 | C12 | 180.0° | 180.0° |
| N8 | C17 | C18 | C19 | 122.6° | 120.0° |
| N8 | C17 | C18 | H27 | 121.5° | 120.0° |
| N8 | C17 | C19 | H27 | 118.4° | 120.1° |
| N8 | C17 | C18 | O3 | 23.3° | 19.4° |
| N8 | C17 | C19 | C20 | 55.8° | 64.2° |
| N8 | C17 | C19 | C21 | 64.2° | 55.8° |
| N8 | C17 | C19 | H28 | 175.6° | 175.8° |
| N8 | C17 | C18 | N9 | 157.1° | 160.6° |
| H26 | N8 | C17 | C18 | 59.5° | 25.0° |
| H26 | N8 | C17 | C19 | 61.8° | 94.9° |
| H26 | N8 | C17 | H27 | 179.5° | 145.0° |
| C18 | C17 | C19 | H27 | 116.1° | 120.0° |
| C17 | C18 | O3 | N9 | 179.6° | 180.0° |
| C18 | C17 | C19 | C20 | 178.6° | 175.8° |
| C18 | C17 | C19 | C21 | 61.3° | 64.2° |
| C18 | C17 | C19 | H28 | 58.8° | 55.8° |
| C17 | C18 | N9 | C22 | 178.2° | 175.6° |
| C17 | C18 | N9 | H35 | 1.8° | 4.4° |
| C18 | C17 | N8 | C12 | 120.5° | 155.0° |
| C19 | C17 | C18 | O3 | 99.3° | 100.5° |
| C17 | C19 | C20 | C21 | 120.6° | 120.0° |
| C17 | C19 | C20 | H28 | 119.7° | 120.0° |
| C17 | C19 | C21 | H28 | 119.9° | 120.0° |
| C17 | C19 | C20 | H29 | 180.0° | 65.9° |
| C17 | C19 | C20 | H30 | 60.0° | 174.0° |
| C17 | C19 | C20 | H31 | 60.0° | 54.0° |
| C17 | C19 | C21 | H32 | 180.0° | 60.0° |
| C17 | C19 | C21 | H33 | 60.0° | 180.0° |
| C17 | C19 | C21 | H34 | 60.0° | 60.0° |
| C19 | C17 | N8 | C12 | 118.2° | 85.0° |
| C19 | C17 | C18 | N9 | 80.3° | 79.5° |
| H27 | C17 | C18 | O3 | 144.8° | 139.5° |
| H27 | C17 | C19 | C20 | 62.6° | 55.9° |
| H27 | C17 | C19 | C21 | 177.4° | 175.9° |
| H27 | C17 | C19 | H28 | 57.2° | 64.1° |
| H27 | C17 | N8 | C12 | 0.6° | 35.1° |
| H27 | C17 | C18 | N9 | 35.6° | 40.5° |
| O3 | C18 | N9 | C22 | 1.4° | 4.4° |
| O3 | C18 | N9 | H35 | 178.6° | 175.6° |
| C20 | C19 | C21 | H28 | 119.6° | 119.9° |
| C19 | C20 | H29 | H30 | 120.0° | 120.0° |
| C19 | C20 | H29 | H31 | 120.0° | 119.9° |
| C19 | C20 | H30 | H31 | 120.0° | 120.0° |
| C20 | C19 | C21 | H32 | 59.5° | 180.0° |
| C20 | C19 | C21 | H33 | 60.5° | 60.0° |
| C20 | C19 | C21 | H34 | 179.5° | 60.0° |
| C21 | C19 | C20 | H29 | 59.4° | 54.1° |
| C21 | C19 | C20 | H30 | 179.4° | 66.0° |
| C21 | C19 | C20 | H31 | 60.6° | 174.1° |
| C19 | C21 | H32 | H33 | 120.0° | 120.0° |
| C19 | C21 | H32 | H34 | 120.0° | 120.0° |
| C19 | C21 | H33 | H34 | 120.0° | 120.0° |
| H28 | C19 | C20 | H29 | 60.3° | 174.0° |
| H28 | C19 | C20 | H30 | 59.7° | 54.0° |
| H28 | C19 | C20 | H31 | 179.7° | 66.0° |
| H28 | C19 | C21 | H32 | 60.1° | 60.1° |
| H28 | C19 | C21 | H33 | 179.9° | 60.0° |
| H28 | C19 | C21 | H34 | 59.9° | 179.9° |
| H29 | C20 | H30 | H31 | 120.0° | 120.1° |
| H32 | C21 | H33 | H34 | 120.0° | 120.0° |
| C22 | N9 | H35 | C18 | 180.0° | 180.0° |
| N9 | C22 | C23 | C24 | 119.5° | 120.0° |
| N9 | C22 | C23 | H36 | 119.6° | 120.0° |
| N9 | C22 | C24 | H36 | 122.2° | 120.0° |
| N9 | C22 | C23 | O4 | 43.0° | 0.0° |
| N9 | C22 | C24 | C25 | 65.9° | 64.9° |
| N9 | C22 | C24 | H37 | 54.9° | 55.1° |
| N9 | C22 | C24 | H38 | 173.3° | 175.0° |
| N9 | C22 | C23 | N13 | 137.4° | 179.9° |
| H35 | N9 | C22 | C23 | 115.3° | 25.0° |
| H35 | N9 | C22 | C24 | 4.2° | 95.0° |
| H35 | N9 | C22 | H36 | 125.8° | 145.0° |
| C23 | C22 | C24 | H36 | 120.9° | 120.0° |
| C22 | C23 | O4 | N13 | 179.6° | 179.9° |
| C23 | C22 | C24 | C25 | 177.2° | 175.0° |
| C23 | C22 | C24 | H37 | 62.1° | 65.0° |
| C23 | C22 | C24 | H38 | 56.4° | 54.9° |
| C22 | C23 | N13 | C28 | 179.5° | 180.0° |
| C22 | C23 | N13 | H48 | 0.5° | 0.1° |
| C23 | C22 | N9 | C18 | 64.7° | 155.0° |
| C24 | C22 | C23 | O4 | 76.5° | 120.1° |
| C22 | C24 | C25 | H37 | 120.8° | 120.0° |
| C22 | C24 | C25 | H38 | 120.8° | 120.1° |
| C22 | C24 | H37 | H38 | 117.6° | 120.0° |
| C22 | C24 | C25 | C26 | 170.2° | 180.0° |
| C22 | C24 | C25 | H39 | 69.7° | 60.0° |
| C22 | C24 | C25 | H40 | 50.1° | 60.0° |
| C24 | C22 | N9 | C18 | 175.8° | 85.0° |
| C24 | C22 | C23 | N13 | 103.1° | 60.0° |
| H36 | C22 | C23 | O4 | 162.7° | 120.0° |
| H36 | C22 | C24 | C25 | 56.3° | 55.0° |
| H36 | C22 | C24 | H37 | 177.0° | 175.0° |
| H36 | C22 | C24 | H38 | 64.5° | 65.1° |
| H36 | C22 | N9 | C18 | 54.2° | 35.0° |
| H36 | C22 | C23 | N13 | 17.7° | 59.9° |
| O4 | C23 | N13 | C28 | 0.9° | 0.1° |
| O4 | C23 | N13 | H48 | 179.1° | 180.0° |
| C25 | C24 | H37 | H38 | 117.6° | 120.0° |
| C24 | C25 | C26 | H39 | 120.1° | 120.0° |
| C24 | C25 | C26 | H40 | 120.1° | 120.0° |
| C24 | C25 | H39 | H40 | 119.6° | 120.0° |
| C24 | C25 | C26 | N10 | 175.3° | 180.0° |
| C24 | C25 | C26 | H41 | 54.7° | 60.0° |
| C24 | C25 | C26 | H42 | 64.1° | 60.0° |
| H37 | C24 | C25 | C26 | 49.5° | 60.0° |
| H37 | C24 | C25 | H39 | 169.6° | 180.0° |
| H37 | C24 | C25 | H40 | 70.7° | 60.0° |
| H38 | C24 | C25 | C26 | 69.0° | 59.9° |
| H38 | C24 | C25 | H39 | 51.1° | 60.1° |
| H38 | C24 | C25 | H40 | 170.9° | 180.0° |
| C26 | C25 | H39 | H40 | 119.6° | 120.0° |
| C25 | C26 | N10 | H41 | 120.6° | 120.0° |
| C25 | C26 | N10 | H42 | 120.6° | 120.0° |
| C25 | C26 | H41 | H42 | 118.1° | 120.0° |
| C25 | C26 | N10 | C27 | 71.6° | 179.9° |
| C25 | C26 | N10 | H43 | 108.3° | 0.0° |
| H39 | C25 | C26 | N10 | 64.6° | 60.0° |
| H39 | C25 | C26 | H41 | 174.8° | 180.0° |
| H39 | C25 | C26 | H42 | 56.0° | 60.0° |
| H40 | C25 | C26 | N10 | 55.1° | 60.0° |
| H40 | C25 | C26 | H41 | 65.5° | 60.0° |
| H40 | C25 | C26 | H42 | 175.7° | 180.0° |
| N10 | C26 | H41 | H42 | 118.0° | 120.0° |
| C26 | N10 | C27 | H43 | 180.0° | 179.9° |
| C26 | N10 | C27 | N11 | 0.3° | 0.0° |
| C26 | N10 | C27 | N12 | 178.6° | 180.0° |
| H41 | C26 | N10 | C27 | 49.0° | 60.0° |
| H41 | C26 | N10 | H43 | 131.0° | 120.0° |
| H42 | C26 | N10 | C27 | 167.7° | 60.0° |
| H42 | C26 | N10 | H43 | 12.3° | 120.1° |
| N10 | C27 | N11 | N12 | 179.0° | 180.0° |
| N10 | C27 | N11 | H44 | 179.0° | 0.0° |
| N10 | C27 | N11 | H45 | 1.0° | 180.0° |
| N10 | C27 | N12 | H46 | 178.9° | 180.0° |
| N10 | C27 | N12 | H47 | 1.0° | 0.0° |
| H43 | N10 | C27 | N11 | 179.6° | 180.0° |
| H43 | N10 | C27 | N12 | 1.4° | 0.1° |
| C27 | N11 | H44 | H45 | 180.0° | 180.0° |
| N11 | C27 | N12 | H46 | 0.0° | 0.0° |
| N11 | C27 | N12 | H47 | 180.0° | 180.0° |
| N12 | C27 | N11 | H44 | 0.0° | 180.0° |
| N12 | C27 | N11 | H45 | 180.0° | 0.0° |
| C27 | N12 | H46 | H47 | 180.0° | 180.0° |
| C28 | N13 | H48 | C23 | 180.0° | 179.9° |
| N13 | C28 | C29 | H49 | 120.1° | 120.0° |
| N13 | C28 | C29 | H50 | 120.1° | 119.9° |
| N13 | C28 | H49 | H50 | 119.8° | 119.9° |
| N13 | C28 | C29 | C35 | 86.2° | 90.0° |
| N13 | C28 | C29 | C30 | 89.6° | 89.7° |
| H48 | N13 | C28 | C29 | 83.0° | 0.0° |
| H48 | N13 | C28 | H49 | 37.1° | 120.0° |
| H48 | N13 | C28 | H50 | 157.0° | 120.0° |
| C29 | C28 | H49 | H50 | 119.8° | 120.0° |
| C28 | C29 | C35 | C30 | 175.9° | 179.7° |
| C28 | C29 | C30 | C31 | 175.4° | 180.0° |
| C28 | C29 | C30 | H51 | 4.6° | 0.0° |
| C28 | C29 | C35 | C34 | 175.5° | 179.7° |
| C28 | C29 | C35 | H57 | 4.5° | 0.0° |
| C29 | C28 | N13 | C23 | 97.0° | 180.0° |
| H49 | C28 | C29 | C35 | 153.7° | 30.0° |
| H49 | C28 | C29 | C30 | 30.5° | 150.3° |
| H49 | C28 | N13 | C23 | 142.9° | 60.0° |
| H50 | C28 | C29 | C35 | 33.9° | 150.1° |
| H50 | C28 | C29 | C30 | 150.3° | 30.2° |
| H50 | C28 | N13 | C23 | 23.0° | 60.1° |
| C35 | C29 | C30 | C31 | 0.5° | 0.3° |
| C35 | C29 | C30 | H51 | 179.5° | 179.7° |
| C29 | C35 | C34 | C32 | 0.2° | 0.5° |
| C29 | C35 | C34 | H57 | 180.0° | 179.8° |
| C29 | C35 | C34 | H56 | 179.9° | 179.7° |
| C29 | C30 | C31 | H51 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C29 | C30 | C31 | H52 | 179.9° | 180.0° |
| C30 | C29 | C35 | C34 | 0.4° | 0.6° |
| C30 | C29 | C35 | H57 | 179.6° | 179.7° |
| C30 | C31 | C32 | H52 | 180.0° | 179.9° |
| C30 | C31 | C32 | C34 | 0.5° | 0.1° |
| C30 | C31 | C32 | C33 | 179.3° | 180.0° |
| H51 | C30 | C31 | C32 | 179.9° | 180.0° |
| H51 | C30 | C31 | H52 | 0.1° | 0.0° |
| C31 | C32 | C34 | C33 | 178.8° | 179.9° |
| C31 | C32 | C33 | N14 | 16.5° | 0.1° |
| C31 | C32 | C33 | N15 | 162.1° | 180.0° |
| C31 | C32 | C34 | C35 | 0.6° | 0.2° |
| C31 | C32 | C34 | H56 | 179.4° | 180.0° |
| H52 | C31 | C32 | C34 | 179.5° | 180.0° |
| H52 | C31 | C32 | C33 | 0.7° | 0.1° |
| C34 | C32 | C33 | N14 | 162.3° | 180.0° |
| C34 | C32 | C33 | N15 | 19.1° | 0.1° |
| C32 | C34 | C35 | H56 | 180.0° | 179.8° |
| C32 | C34 | C35 | H57 | 179.9° | 179.7° |
| C32 | C33 | N14 | N15 | 178.6° | 179.9° |
| C32 | C33 | N14 | H53 | 178.6° | 180.0° |
| C32 | C33 | N15 | H54 | 178.6° | 0.1° |
| C32 | C33 | N15 | H55 | 1.5° | 180.0° |
| C33 | C32 | C34 | C35 | 179.4° | 179.7° |
| C33 | C32 | C34 | H56 | 0.6° | 0.1° |
| N14 | C33 | N15 | H54 | 0.0° | 180.0° |
| N14 | C33 | N15 | H55 | 180.0° | 0.1° |
| N15 | C33 | N14 | H53 | 0.0° | 0.1° |
| C33 | N15 | H54 | H55 | 180.0° | 179.9° |
| H56 | C34 | C35 | H57 | 0.1° | 0.1° |
