PRD_000988
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | 1.50Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | N3 | sing | 1.47Å | 1.45Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| N3 | H27 | sing | 1.01Å | 1.00Å | |
| N3 | H28 | sing | 1.01Å | 1.00Å | |
| N3 | H29 | sing | 1.01Å | 1.00Å | |
| N4 | C20 | sing | 1.46Å | 1.44Å | |
| N4 | H30 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | O4 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | N5 | sing | 1.47Å | 1.45Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| N5 | C25 | sing | 1.37Å | 1.35Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| C25 | N6 | sing | 1.33Å | 1.34Å | |
| C25 | N7 | doub | 1.33Å | 1.35Å | |
| N6 | H39 | sing | 0.97Å | 1.00Å | |
| N6 | H40 | sing | 0.97Å | 1.00Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| O5 | C31 | sing | 1.43Å | 1.23Å | |
| O5 | H43 | sing | 0.97Å | 0.95Å | |
| N8 | C26 | sing | 1.47Å | 1.47Å | |
| N8 | H44 | sing | 0.97Å | 1.00Å | |
| N9 | C29 | sing | 1.46Å | 1.45Å | |
| N9 | C30 | sing | 1.37Å | 1.34Å | |
| N9 | H45 | sing | 0.97Å | 1.00Å | |
| N10 | C30 | doub | 1.30Å | 1.35Å | |
| N10 | H46 | sing | 0.97Å | 1.00Å | |
| N11 | C30 | sing | 1.37Å | 1.33Å | |
| N11 | H47 | sing | 0.97Å | 1.00Å | |
| N11 | H48 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C31 | sing | 1.53Å | 1.51Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C28 | H52 | sing | 1.09Å | 1.10Å | |
| C28 | H53 | sing | 1.09Å | 1.10Å | |
| C29 | H54 | sing | 1.09Å | 1.10Å | |
| C29 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | H56 | sing | 1.09Å | 1.10Å | |
| C31 | H57 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C9 | N2 | sing | 1.35Å | 1.34Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å | |
| C21 | N8 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.7° | 120.0° |
| O1 | C1 | N1 | 123.6° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.2° |
| C1 | C2 | C7 | 120.4° | 120.2° |
| C2 | C1 | N1 | 116.6° | 120.0° |
| C3 | C2 | C7 | 118.9° | 119.7° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C2 | C3 | H1 | 119.6° | 120.0° |
| C2 | C7 | C6 | 120.1° | 119.8° |
| C2 | C7 | H5 | 119.9° | 120.1° |
| C4 | C3 | H1 | 119.5° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C5 | C4 | H2 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.3° |
| C4 | C5 | H3 | 120.4° | 119.8° |
| C6 | C5 | H3 | 120.4° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.2° |
| C5 | C6 | H4 | 119.7° | 119.9° |
| C7 | C6 | H4 | 119.7° | 119.9° |
| C6 | C7 | H5 | 119.9° | 120.1° |
| C8 | N1 | H6 | 114.3° | 120.1° |
| N1 | C8 | C9 | 111.6° | 109.4° |
| N1 | C8 | C10 | 115.4° | 109.4° |
| N1 | C8 | H7 | 104.5° | 109.5° |
| C8 | N1 | C1 | 131.3° | 120.0° |
| H6 | N1 | C1 | 114.3° | 119.9° |
| C9 | C8 | C10 | 115.6° | 109.5° |
| C9 | C8 | H7 | 104.2° | 109.5° |
| C8 | C9 | O2 | 115.7° | 120.0° |
| C8 | C9 | N2 | 121.2° | 120.0° |
| C10 | C8 | H7 | 103.9° | 109.5° |
| C8 | C10 | C11 | 110.1° | 109.4° |
| C8 | C10 | H8 | 109.3° | 109.5° |
| C8 | C10 | H9 | 109.3° | 109.4° |
| O2 | C9 | N2 | 123.0° | 120.0° |
| C11 | C10 | H8 | 109.3° | 109.5° |
| C11 | C10 | H9 | 109.3° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C10 | C11 | H10 | 108.6° | 109.5° |
| C10 | C11 | H11 | 108.7° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.6° | 109.4° |
| C11 | C12 | C13 | 108.2° | 109.5° |
| C11 | C12 | H12 | 109.8° | 109.4° |
| C11 | C12 | H13 | 109.8° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| C13 | C12 | H12 | 109.8° | 109.5° |
| C13 | C12 | H13 | 109.8° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.4° |
| C14 | N2 | H17 | 119.5° | 120.0° |
| N2 | C14 | C15 | 113.2° | 109.4° |
| N2 | C14 | C16 | 111.8° | 109.5° |
| N2 | C14 | H18 | 107.5° | 109.5° |
| C14 | N2 | C9 | 121.0° | 120.0° |
| H17 | N2 | C9 | 119.5° | 120.0° |
| C15 | C14 | C16 | 110.2° | 109.5° |
| C15 | C14 | H18 | 107.0° | 109.5° |
| C14 | C15 | O3 | 120.6° | 120.0° |
| C14 | C15 | N4 | 115.8° | 120.0° |
| C16 | C14 | H18 | 106.7° | 109.5° |
| C14 | C16 | C17 | 109.9° | 109.5° |
| C14 | C16 | H19 | 109.4° | 109.5° |
| C14 | C16 | H20 | 109.4° | 109.5° |
| O3 | C15 | N4 | 123.6° | 120.0° |
| C17 | C16 | H19 | 109.3° | 109.5° |
| C17 | C16 | H20 | 109.4° | 109.5° |
| C16 | C17 | C18 | 111.8° | 109.5° |
| C16 | C17 | H21 | 108.9° | 109.4° |
| C16 | C17 | H22 | 108.9° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| C18 | C17 | H21 | 108.9° | 109.5° |
| C18 | C17 | H22 | 108.9° | 109.5° |
| C17 | C18 | C19 | 110.0° | 109.5° |
| C17 | C18 | H23 | 109.4° | 109.5° |
| C17 | C18 | H24 | 109.3° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| C19 | C18 | H23 | 109.3° | 109.5° |
| C19 | C18 | H24 | 109.3° | 109.4° |
| C18 | C19 | N3 | 110.8° | 109.5° |
| C18 | C19 | H25 | 109.1° | 109.5° |
| C18 | C19 | H26 | 109.2° | 109.4° |
| H23 | C18 | H24 | 109.4° | 109.5° |
| N3 | C19 | H25 | 109.2° | 109.5° |
| N3 | C19 | H26 | 109.2° | 109.5° |
| C19 | N3 | H27 | 109.5° | 109.5° |
| C19 | N3 | H28 | 109.4° | 109.5° |
| C19 | N3 | H29 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.4° | 109.5° |
| H27 | N3 | H28 | 109.5° | 109.5° |
| H27 | N3 | H29 | 109.4° | 109.4° |
| H28 | N3 | H29 | 109.5° | 109.4° |
| C20 | N4 | H30 | 119.1° | 120.0° |
| N4 | C20 | C21 | 114.4° | 109.5° |
| N4 | C20 | C22 | 107.7° | 109.5° |
| N4 | C20 | H31 | 109.3° | 109.5° |
| C20 | N4 | C15 | 121.8° | 120.0° |
| H30 | N4 | C15 | 119.1° | 120.0° |
| C21 | C20 | C22 | 108.4° | 109.4° |
| C21 | C20 | H31 | 108.6° | 109.5° |
| C20 | C21 | O4 | 121.3° | 120.0° |
| C20 | C21 | N8 | 115.6° | 120.0° |
| C22 | C20 | H31 | 108.3° | 109.5° |
| C20 | C22 | C23 | 109.4° | 109.4° |
| C20 | C22 | H32 | 109.5° | 109.4° |
| C20 | C22 | H33 | 109.5° | 109.5° |
| O4 | C21 | N8 | 123.0° | 120.0° |
| C23 | C22 | H32 | 109.5° | 109.4° |
| C23 | C22 | H33 | 109.5° | 109.5° |
| C22 | C23 | C24 | 111.9° | 109.4° |
| C22 | C23 | H34 | 108.8° | 109.4° |
| C22 | C23 | H35 | 108.9° | 109.5° |
| H32 | C22 | H33 | 109.4° | 109.5° |
| C24 | C23 | H34 | 108.9° | 109.5° |
| C24 | C23 | H35 | 108.9° | 109.5° |
| C23 | C24 | N5 | 111.2° | 109.4° |
| C23 | C24 | H36 | 109.0° | 109.5° |
| C23 | C24 | H37 | 109.0° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| N5 | C24 | H36 | 109.0° | 109.4° |
| N5 | C24 | H37 | 109.0° | 109.4° |
| C24 | N5 | C25 | 124.0° | 120.0° |
| C24 | N5 | H38 | 118.0° | 120.0° |
| H36 | C24 | H37 | 109.5° | 109.5° |
| C25 | N5 | H38 | 118.0° | 120.0° |
| N5 | C25 | N6 | 117.5° | 120.1° |
| N5 | C25 | N7 | 122.4° | 120.0° |
| N6 | C25 | N7 | 120.2° | 119.9° |
| C25 | N6 | H39 | 120.0° | 119.9° |
| C25 | N6 | H40 | 120.0° | 120.0° |
| C25 | N7 | H41 | 120.0° | 120.0° |
| C25 | N7 | H42 | 120.0° | 120.0° |
| H39 | N6 | H40 | 120.0° | 120.1° |
| H41 | N7 | H42 | 120.0° | 120.1° |
| C31 | O5 | H43 | 109.5° | 114.1° |
| O5 | C31 | C26 | 120.9° | 109.5° |
| O5 | C31 | H56 | 106.5° | 109.5° |
| O5 | C31 | H57 | 106.6° | 109.4° |
| C26 | N8 | H44 | 119.6° | 120.0° |
| N8 | C26 | C27 | 112.4° | 109.5° |
| N8 | C26 | C31 | 111.5° | 109.5° |
| N8 | C26 | H49 | 108.6° | 109.5° |
| C26 | N8 | C21 | 120.9° | 120.0° |
| H44 | N8 | C21 | 119.6° | 120.1° |
| C29 | N9 | C30 | 119.0° | 120.0° |
| C29 | N9 | H45 | 120.5° | 120.0° |
| N9 | C29 | C28 | 114.6° | 109.5° |
| N9 | C29 | H54 | 108.2° | 109.5° |
| N9 | C29 | H55 | 108.2° | 109.5° |
| C30 | N9 | H45 | 120.5° | 120.0° |
| N9 | C30 | N10 | 121.8° | 120.0° |
| N9 | C30 | N11 | 119.5° | 120.0° |
| C30 | N10 | H46 | 112.0° | 120.0° |
| N10 | C30 | N11 | 118.7° | 120.0° |
| C30 | N11 | H47 | 120.0° | 120.0° |
| C30 | N11 | H48 | 120.0° | 120.0° |
| H47 | N11 | H48 | 120.0° | 120.0° |
| C27 | C26 | C31 | 108.4° | 109.5° |
| C27 | C26 | H49 | 107.8° | 109.4° |
| C26 | C27 | C28 | 111.8° | 109.5° |
| C26 | C27 | H50 | 108.9° | 109.4° |
| C26 | C27 | H51 | 108.9° | 109.5° |
| C31 | C26 | H49 | 108.1° | 109.5° |
| C26 | C31 | H56 | 106.6° | 109.5° |
| C26 | C31 | H57 | 106.5° | 109.5° |
| C28 | C27 | H50 | 108.9° | 109.5° |
| C28 | C27 | H51 | 108.9° | 109.5° |
| C27 | C28 | C29 | 110.5° | 109.5° |
| C27 | C28 | H52 | 109.2° | 109.4° |
| C27 | C28 | H53 | 109.2° | 109.5° |
| H50 | C27 | H51 | 109.5° | 109.5° |
| C29 | C28 | H52 | 109.2° | 109.5° |
| C29 | C28 | H53 | 109.2° | 109.5° |
| C28 | C29 | H54 | 108.1° | 109.5° |
| C28 | C29 | H55 | 108.2° | 109.4° |
| H52 | C28 | H53 | 109.5° | 109.5° |
| H54 | C29 | H55 | 109.4° | 109.4° |
| H56 | C31 | H57 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.3° | 179.7° |
| O1 | C1 | C2 | C3 | 130.1° | 0.0° |
| O1 | C1 | C2 | C7 | 49.6° | 179.7° |
| O1 | C1 | N1 | C8 | 22.2° | 0.0° |
| O1 | C1 | N1 | H6 | 157.8° | 180.0° |
| C1 | C2 | C3 | C7 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C1 | C2 | C3 | H1 | 0.6° | 0.1° |
| C1 | C2 | C7 | C6 | 179.4° | 179.8° |
| C1 | C2 | C7 | H5 | 0.6° | 0.0° |
| C2 | C1 | N1 | C8 | 158.5° | 179.7° |
| C2 | C1 | N1 | H6 | 21.5° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H2 | 179.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.5° |
| C3 | C2 | C7 | H5 | 179.7° | 179.7° |
| C3 | C2 | C1 | N1 | 50.5° | 179.7° |
| C7 | C2 | C3 | C4 | 0.3° | 0.3° |
| C7 | C2 | C3 | H1 | 179.7° | 179.8° |
| C2 | C7 | C6 | C5 | 0.3° | 0.5° |
| C2 | C7 | C6 | H5 | 180.0° | 179.8° |
| C2 | C7 | C6 | H4 | 179.7° | 179.8° |
| C7 | C2 | C1 | N1 | 129.7° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H3 | 179.6° | 180.0° |
| H1 | C3 | C4 | C5 | 179.7° | 180.0° |
| H1 | C3 | C4 | H2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.3° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| H2 | C4 | C5 | C6 | 179.6° | 180.0° |
| H2 | C4 | C5 | H3 | 0.4° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H5 | 179.7° | 179.7° |
| H3 | C5 | C6 | C7 | 179.7° | 179.7° |
| H3 | C5 | C6 | H4 | 0.4° | 0.0° |
| H4 | C6 | C7 | H5 | 0.4° | 0.0° |
| C8 | N1 | H6 | C1 | 180.0° | 180.0° |
| N1 | C8 | C9 | C10 | 134.5° | 120.0° |
| N1 | C8 | C9 | H7 | 112.2° | 120.0° |
| N1 | C8 | C10 | H7 | 113.8° | 120.0° |
| N1 | C8 | C9 | O2 | 47.4° | 0.0° |
| N1 | C8 | C10 | C11 | 68.7° | 65.1° |
| N1 | C8 | C10 | H8 | 51.4° | 55.0° |
| N1 | C8 | C10 | H9 | 171.2° | 175.0° |
| N1 | C8 | C9 | N2 | 133.8° | 179.9° |
| H6 | N1 | C8 | C9 | 86.6° | 25.0° |
| H6 | N1 | C8 | C10 | 138.8° | 94.9° |
| H6 | N1 | C8 | H7 | 25.4° | 145.0° |
| C9 | C8 | C10 | H7 | 113.5° | 120.0° |
| C8 | C9 | O2 | N2 | 178.8° | 179.9° |
| C9 | C8 | C10 | C11 | 158.5° | 175.0° |
| C9 | C8 | C10 | H8 | 81.4° | 65.0° |
| C9 | C8 | C10 | H9 | 38.4° | 55.0° |
| C8 | C9 | N2 | C14 | 159.7° | 180.0° |
| C8 | C9 | N2 | H17 | 20.2° | 0.1° |
| C9 | C8 | N1 | C1 | 93.4° | 155.0° |
| C10 | C8 | C9 | O2 | 178.1° | 119.9° |
| C8 | C10 | C11 | H8 | 120.1° | 120.0° |
| C8 | C10 | C11 | H9 | 120.1° | 119.9° |
| C8 | C10 | H8 | H9 | 119.7° | 120.0° |
| C8 | C10 | C11 | C12 | 77.1° | 180.0° |
| C8 | C10 | C11 | H10 | 43.4° | 60.0° |
| C8 | C10 | C11 | H11 | 162.4° | 60.1° |
| C10 | C8 | N1 | C1 | 41.2° | 85.0° |
| C10 | C8 | C9 | N2 | 0.7° | 60.0° |
| H7 | C8 | C9 | O2 | 64.8° | 120.0° |
| H7 | C8 | C10 | C11 | 45.1° | 55.0° |
| H7 | C8 | C10 | H8 | 165.2° | 175.0° |
| H7 | C8 | C10 | H9 | 75.1° | 65.0° |
| H7 | C8 | N1 | C1 | 154.6° | 35.0° |
| H7 | C8 | C9 | N2 | 114.0° | 60.1° |
| O2 | C9 | N2 | C14 | 19.0° | 0.1° |
| O2 | C9 | N2 | H17 | 161.0° | 180.0° |
| C11 | C10 | H8 | H9 | 119.7° | 120.0° |
| C10 | C11 | C12 | H10 | 120.5° | 120.0° |
| C10 | C11 | C12 | H11 | 120.5° | 120.0° |
| C10 | C11 | H10 | H11 | 118.5° | 120.0° |
| C10 | C11 | C12 | C13 | 131.3° | 180.0° |
| C10 | C11 | C12 | H12 | 11.5° | 60.0° |
| C10 | C11 | C12 | H13 | 108.8° | 60.0° |
| H8 | C10 | C11 | C12 | 162.8° | 60.0° |
| H8 | C10 | C11 | H10 | 76.7° | 180.0° |
| H8 | C10 | C11 | H11 | 42.3° | 60.0° |
| H9 | C10 | C11 | C12 | 43.0° | 60.0° |
| H9 | C10 | C11 | H10 | 163.5° | 60.0° |
| H9 | C10 | C11 | H11 | 77.5° | 180.0° |
| C12 | C11 | H10 | H11 | 118.5° | 120.0° |
| C11 | C12 | C13 | H12 | 119.8° | 120.0° |
| C11 | C12 | C13 | H13 | 119.8° | 120.0° |
| C11 | C12 | H12 | H13 | 120.6° | 120.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H15 | 60.0° | 60.0° |
| C11 | C12 | C13 | H16 | 60.0° | 59.9° |
| H10 | C11 | C12 | C13 | 108.2° | 60.0° |
| H10 | C11 | C12 | H12 | 132.0° | 180.0° |
| H10 | C11 | C12 | H13 | 11.6° | 60.0° |
| H11 | C11 | C12 | C13 | 10.9° | 60.0° |
| H11 | C11 | C12 | H12 | 108.9° | 60.0° |
| H11 | C11 | C12 | H13 | 130.7° | 180.0° |
| C13 | C12 | H12 | H13 | 120.6° | 120.1° |
| C12 | C13 | H14 | H15 | 120.0° | 120.0° |
| C12 | C13 | H14 | H16 | 120.0° | 120.1° |
| C12 | C13 | H15 | H16 | 120.0° | 120.0° |
| H12 | C12 | C13 | H14 | 60.2° | 60.1° |
| H12 | C12 | C13 | H15 | 179.8° | 180.0° |
| H12 | C12 | C13 | H16 | 59.8° | 60.0° |
| H13 | C12 | C13 | H14 | 60.2° | 60.0° |
| H13 | C12 | C13 | H15 | 59.8° | 60.0° |
| H13 | C12 | C13 | H16 | 179.8° | 179.9° |
| H14 | C13 | H15 | H16 | 119.9° | 120.0° |
| C14 | N2 | H17 | C9 | 180.0° | 179.9° |
| N2 | C14 | C15 | C16 | 126.1° | 120.0° |
| N2 | C14 | C15 | H18 | 118.2° | 120.0° |
| N2 | C14 | C16 | H18 | 117.3° | 120.0° |
| N2 | C14 | C15 | O3 | 166.4° | 0.0° |
| N2 | C14 | C16 | C17 | 62.2° | 65.0° |
| N2 | C14 | C16 | H19 | 57.8° | 55.0° |
| N2 | C14 | C16 | H20 | 177.7° | 175.0° |
| N2 | C14 | C15 | N4 | 13.7° | 180.0° |
| H17 | N2 | C14 | C15 | 94.5° | 25.0° |
| H17 | N2 | C14 | C16 | 30.7° | 95.0° |
| H17 | N2 | C14 | H18 | 147.6° | 145.0° |
| C15 | C14 | C16 | H18 | 115.9° | 120.0° |
| C14 | C15 | O3 | N4 | 179.9° | 180.0° |
| C15 | C14 | C16 | C17 | 171.0° | 175.0° |
| C15 | C14 | C16 | H19 | 69.0° | 64.9° |
| C15 | C14 | C16 | H20 | 50.9° | 55.0° |
| C14 | C15 | N4 | C20 | 168.9° | 180.0° |
| C14 | C15 | N4 | H30 | 11.1° | 0.0° |
| C15 | C14 | N2 | C9 | 85.5° | 155.1° |
| C16 | C14 | C15 | O3 | 67.6° | 120.0° |
| C14 | C16 | C17 | H19 | 120.0° | 120.0° |
| C14 | C16 | C17 | H20 | 120.1° | 120.0° |
| C14 | C16 | H19 | H20 | 119.8° | 120.0° |
| C14 | C16 | C17 | C18 | 156.9° | 180.0° |
| C14 | C16 | C17 | H21 | 36.6° | 60.0° |
| C14 | C16 | C17 | H22 | 82.7° | 60.0° |
| C16 | C14 | N2 | C9 | 149.2° | 85.0° |
| C16 | C14 | C15 | N4 | 112.3° | 60.0° |
| H18 | C14 | C15 | O3 | 48.1° | 120.0° |
| H18 | C14 | C16 | C17 | 55.1° | 55.0° |
| H18 | C14 | C16 | H19 | 175.1° | 175.0° |
| H18 | C14 | C16 | H20 | 65.0° | 65.0° |
| H18 | C14 | N2 | C9 | 32.4° | 35.1° |
| H18 | C14 | C15 | N4 | 132.0° | 60.0° |
| O3 | C15 | N4 | C20 | 11.0° | 0.0° |
| O3 | C15 | N4 | H30 | 169.0° | 180.0° |
| C17 | C16 | H19 | H20 | 119.8° | 120.0° |
| C16 | C17 | C18 | H21 | 120.4° | 120.0° |
| C16 | C17 | C18 | H22 | 120.4° | 120.0° |
| C16 | C17 | H21 | H22 | 119.0° | 120.0° |
| C16 | C17 | C18 | C19 | 160.4° | 180.0° |
| C16 | C17 | C18 | H23 | 40.4° | 60.0° |
| C16 | C17 | C18 | H24 | 79.5° | 60.0° |
| H19 | C16 | C17 | C18 | 83.0° | 60.0° |
| H19 | C16 | C17 | H21 | 156.6° | 180.0° |
| H19 | C16 | C17 | H22 | 37.3° | 60.0° |
| H20 | C16 | C17 | C18 | 36.8° | 60.0° |
| H20 | C16 | C17 | H21 | 83.5° | 60.0° |
| H20 | C16 | C17 | H22 | 157.2° | 180.0° |
| C18 | C17 | H21 | H22 | 118.9° | 120.0° |
| C17 | C18 | C19 | H23 | 120.1° | 120.0° |
| C17 | C18 | C19 | H24 | 120.1° | 120.0° |
| C17 | C18 | H23 | H24 | 119.8° | 120.0° |
| C17 | C18 | C19 | N3 | 157.9° | 180.0° |
| C17 | C18 | C19 | H25 | 37.7° | 60.0° |
| C17 | C18 | C19 | H26 | 81.9° | 60.0° |
| H21 | C17 | C18 | C19 | 79.2° | 60.0° |
| H21 | C17 | C18 | H23 | 160.7° | 180.0° |
| H21 | C17 | C18 | H24 | 40.9° | 60.0° |
| H22 | C17 | C18 | C19 | 40.1° | 60.0° |
| H22 | C17 | C18 | H23 | 80.0° | 60.0° |
| H22 | C17 | C18 | H24 | 160.2° | 180.0° |
| C19 | C18 | H23 | H24 | 119.7° | 120.0° |
| C18 | C19 | N3 | H25 | 120.2° | 120.0° |
| C18 | C19 | N3 | H26 | 120.2° | 119.9° |
| C18 | C19 | H25 | H26 | 119.4° | 120.0° |
| C18 | C19 | N3 | H27 | 180.0° | 180.0° |
| C18 | C19 | N3 | H28 | 60.0° | 59.9° |
| C18 | C19 | N3 | H29 | 60.0° | 60.0° |
| H23 | C18 | C19 | N3 | 82.0° | 60.0° |
| H23 | C18 | C19 | H25 | 157.8° | 180.0° |
| H23 | C18 | C19 | H26 | 38.2° | 60.0° |
| H24 | C18 | C19 | N3 | 37.8° | 60.0° |
| H24 | C18 | C19 | H25 | 82.4° | 60.0° |
| H24 | C18 | C19 | H26 | 158.0° | 180.0° |
| N3 | C19 | H25 | H26 | 119.4° | 120.0° |
| C19 | N3 | H27 | H28 | 120.0° | 120.1° |
| C19 | N3 | H27 | H29 | 120.0° | 120.0° |
| C19 | N3 | H28 | H29 | 120.0° | 120.0° |
| H25 | C19 | N3 | H27 | 59.8° | 60.0° |
| H25 | C19 | N3 | H28 | 179.8° | 179.9° |
| H25 | C19 | N3 | H29 | 60.2° | 60.0° |
| H26 | C19 | N3 | H27 | 59.8° | 60.1° |
| H26 | C19 | N3 | H28 | 60.2° | 60.0° |
| H26 | C19 | N3 | H29 | 179.8° | 179.9° |
| H27 | N3 | H28 | H29 | 120.0° | 119.9° |
| C20 | N4 | H30 | C15 | 180.0° | 180.0° |
| N4 | C20 | C21 | C22 | 120.2° | 120.0° |
| N4 | C20 | C21 | H31 | 122.4° | 120.0° |
| N4 | C20 | C22 | H31 | 118.1° | 120.0° |
| N4 | C20 | C21 | O4 | 42.5° | 0.0° |
| N4 | C20 | C22 | C23 | 111.0° | 65.0° |
| N4 | C20 | C22 | H32 | 9.0° | 55.0° |
| N4 | C20 | C22 | H33 | 128.9° | 175.0° |
| N4 | C20 | C21 | N8 | 139.6° | 180.0° |
| H30 | N4 | C20 | C21 | 52.9° | 25.0° |
| H30 | N4 | C20 | C22 | 67.6° | 95.0° |
| H30 | N4 | C20 | H31 | 174.9° | 145.0° |
| C21 | C20 | C22 | H31 | 117.6° | 120.0° |
| C20 | C21 | O4 | N8 | 177.8° | 180.0° |
| C21 | C20 | C22 | C23 | 124.7° | 175.0° |
| C21 | C20 | C22 | H32 | 115.3° | 65.1° |
| C21 | C20 | C22 | H33 | 4.7° | 55.0° |
| C20 | C21 | N8 | C26 | 167.8° | 180.0° |
| C20 | C21 | N8 | H44 | 12.2° | 0.0° |
| C21 | C20 | N4 | C15 | 127.1° | 155.0° |
| C22 | C20 | C21 | O4 | 77.7° | 120.0° |
| C20 | C22 | C23 | H32 | 120.0° | 119.9° |
| C20 | C22 | C23 | H33 | 120.0° | 120.0° |
| C20 | C22 | H32 | H33 | 120.0° | 120.1° |
| C20 | C22 | C23 | C24 | 114.6° | 180.0° |
| C20 | C22 | C23 | H34 | 125.0° | 60.1° |
| C20 | C22 | C23 | H35 | 5.8° | 59.9° |
| C22 | C20 | N4 | C15 | 112.4° | 85.0° |
| C22 | C20 | C21 | N8 | 100.3° | 60.0° |
| H31 | C20 | C21 | O4 | 164.9° | 120.0° |
| H31 | C20 | C22 | C23 | 7.1° | 55.1° |
| H31 | C20 | C22 | H32 | 127.1° | 175.0° |
| H31 | C20 | C22 | H33 | 112.9° | 64.9° |
| H31 | C20 | N4 | C15 | 5.1° | 35.0° |
| H31 | C20 | C21 | N8 | 17.2° | 60.0° |
| O4 | C21 | N8 | C26 | 10.1° | 0.0° |
| O4 | C21 | N8 | H44 | 169.9° | 180.0° |
| C23 | C22 | H32 | H33 | 120.1° | 120.0° |
| C22 | C23 | C24 | H34 | 120.3° | 119.9° |
| C22 | C23 | C24 | H35 | 120.4° | 120.0° |
| C22 | C23 | H34 | H35 | 118.9° | 120.0° |
| C22 | C23 | C24 | N5 | 119.9° | 180.0° |
| C22 | C23 | C24 | H36 | 119.8° | 60.1° |
| C22 | C23 | C24 | H37 | 0.4° | 60.0° |
| H32 | C22 | C23 | C24 | 5.4° | 60.1° |
| H32 | C22 | C23 | H34 | 115.0° | 180.0° |
| H32 | C22 | C23 | H35 | 125.8° | 60.0° |
| H33 | C22 | C23 | C24 | 125.4° | 60.0° |
| H33 | C22 | C23 | H34 | 5.0° | 60.0° |
| H33 | C22 | C23 | H35 | 114.2° | 180.0° |
| C24 | C23 | H34 | H35 | 118.9° | 120.1° |
| C23 | C24 | N5 | H36 | 120.2° | 120.0° |
| C23 | C24 | N5 | H37 | 120.2° | 120.0° |
| C23 | C24 | H36 | H37 | 119.2° | 120.1° |
| C23 | C24 | N5 | C25 | 128.0° | 180.0° |
| C23 | C24 | N5 | H38 | 52.0° | 0.0° |
| H34 | C23 | C24 | N5 | 0.4° | 60.0° |
| H34 | C23 | C24 | H36 | 119.8° | 180.0° |
| H34 | C23 | C24 | H37 | 120.7° | 59.9° |
| H35 | C23 | C24 | N5 | 119.7° | 60.0° |
| H35 | C23 | C24 | H36 | 0.6° | 60.0° |
| H35 | C23 | C24 | H37 | 120.0° | 180.0° |
| N5 | C24 | H36 | H37 | 119.2° | 120.0° |
| C24 | N5 | C25 | H38 | 180.0° | 180.0° |
| C24 | N5 | C25 | N6 | 171.8° | 0.0° |
| C24 | N5 | C25 | N7 | 8.8° | 180.0° |
| H36 | C24 | N5 | C25 | 7.7° | 60.0° |
| H36 | C24 | N5 | H38 | 172.3° | 120.0° |
| H37 | C24 | N5 | C25 | 111.8° | 60.0° |
| H37 | C24 | N5 | H38 | 68.2° | 120.0° |
| N5 | C25 | N6 | N7 | 179.4° | 180.0° |
| N5 | C25 | N6 | H39 | 179.4° | 0.1° |
| N5 | C25 | N6 | H40 | 0.6° | 180.0° |
| N5 | C25 | N7 | H41 | 179.4° | 0.0° |
| N5 | C25 | N7 | H42 | 0.6° | 180.0° |
| H38 | N5 | C25 | N6 | 8.2° | 180.0° |
| H38 | N5 | C25 | N7 | 171.2° | 0.0° |
| C25 | N6 | H39 | H40 | 180.0° | 179.9° |
| N6 | C25 | N7 | H41 | 0.0° | 180.0° |
| N6 | C25 | N7 | H42 | 180.0° | 0.0° |
| N7 | C25 | N6 | H39 | 0.0° | 180.0° |
| N7 | C25 | N6 | H40 | 180.0° | 0.0° |
| C25 | N7 | H41 | H42 | 180.0° | 180.0° |
| O5 | C31 | C26 | N8 | 75.2° | 65.0° |
| O5 | C31 | C26 | C27 | 160.6° | 55.0° |
| O5 | C31 | C26 | H56 | 121.6° | 120.0° |
| O5 | C31 | C26 | H57 | 121.6° | 120.0° |
| O5 | C31 | C26 | H49 | 44.0° | 174.9° |
| O5 | C31 | H56 | H57 | 114.9° | 119.9° |
| H43 | O5 | C31 | C26 | 180.0° | 180.0° |
| H43 | O5 | C31 | H56 | 58.4° | 60.0° |
| H43 | O5 | C31 | H57 | 58.4° | 60.0° |
| C26 | N8 | H44 | C21 | 180.0° | 180.0° |
| N8 | C26 | C27 | C31 | 123.7° | 120.1° |
| N8 | C26 | C27 | H49 | 119.6° | 120.0° |
| N8 | C26 | C31 | H49 | 119.2° | 120.1° |
| N8 | C26 | C27 | C28 | 62.8° | 64.9° |
| N8 | C26 | C27 | H50 | 57.6° | 55.0° |
| N8 | C26 | C27 | H51 | 176.9° | 175.0° |
| N8 | C26 | C31 | H56 | 46.4° | 175.0° |
| N8 | C26 | C31 | H57 | 163.2° | 55.0° |
| H44 | N8 | C26 | C27 | 59.1° | 25.1° |
| H44 | N8 | C26 | C31 | 62.9° | 95.0° |
| H44 | N8 | C26 | H49 | 178.2° | 145.0° |
| C29 | N9 | C30 | H45 | 180.0° | 180.0° |
| C29 | N9 | C30 | N10 | 5.4° | 0.0° |
| C29 | N9 | C30 | N11 | 174.6° | 180.0° |
| N9 | C29 | C28 | C27 | 170.6° | 180.0° |
| N9 | C29 | C28 | H54 | 120.8° | 120.0° |
| N9 | C29 | C28 | H55 | 120.8° | 120.0° |
| N9 | C29 | C28 | H52 | 69.2° | 60.0° |
| N9 | C29 | C28 | H53 | 50.5° | 60.0° |
| N9 | C29 | H54 | H55 | 117.6° | 120.0° |
| N9 | C30 | N10 | N11 | 180.0° | 180.0° |
| N9 | C30 | N10 | H46 | 180.0° | 180.0° |
| N9 | C30 | N11 | H47 | 180.0° | 0.0° |
| N9 | C30 | N11 | H48 | 0.0° | 180.0° |
| C30 | N9 | C29 | C28 | 106.6° | 180.0° |
| C30 | N9 | C29 | H54 | 14.2° | 60.0° |
| C30 | N9 | C29 | H55 | 132.6° | 60.0° |
| H45 | N9 | C30 | N10 | 174.6° | 180.0° |
| H45 | N9 | C30 | N11 | 5.4° | 0.0° |
| H45 | N9 | C29 | C28 | 73.4° | 0.0° |
| H45 | N9 | C29 | H54 | 165.9° | 120.0° |
| H45 | N9 | C29 | H55 | 47.4° | 120.0° |
| N10 | C30 | N11 | H47 | 0.0° | 180.0° |
| N10 | C30 | N11 | H48 | 180.0° | 0.0° |
| H46 | N10 | C30 | N11 | 0.0° | 0.0° |
| C30 | N11 | H47 | H48 | 180.0° | 179.9° |
| C27 | C26 | C31 | H49 | 116.6° | 119.9° |
| C26 | C27 | C28 | H50 | 120.3° | 119.9° |
| C26 | C27 | C28 | H51 | 120.3° | 120.0° |
| C26 | C27 | H50 | H51 | 118.9° | 119.9° |
| C26 | C27 | C28 | C29 | 55.9° | 180.0° |
| C26 | C27 | C28 | H52 | 64.3° | 60.0° |
| C26 | C27 | C28 | H53 | 176.1° | 59.9° |
| C27 | C26 | C31 | H56 | 77.8° | 65.0° |
| C27 | C26 | C31 | H57 | 39.0° | 175.0° |
| C27 | C26 | N8 | C21 | 120.9° | 155.0° |
| C31 | C26 | C27 | C28 | 173.5° | 175.0° |
| C31 | C26 | C27 | H50 | 66.1° | 65.0° |
| C31 | C26 | C27 | H51 | 53.2° | 55.0° |
| C26 | C31 | H56 | H57 | 114.8° | 120.0° |
| C31 | C26 | N8 | C21 | 117.1° | 85.0° |
| H49 | C26 | C27 | C28 | 56.8° | 55.1° |
| H49 | C26 | C27 | H50 | 177.1° | 175.1° |
| H49 | C26 | C27 | H51 | 63.6° | 65.0° |
| H49 | C26 | C31 | H56 | 165.6° | 54.9° |
| H49 | C26 | C31 | H57 | 77.6° | 65.1° |
| H49 | C26 | N8 | C21 | 1.8° | 35.0° |
| C28 | C27 | H50 | H51 | 118.9° | 120.1° |
| C27 | C28 | C29 | H52 | 120.2° | 120.0° |
| C27 | C28 | C29 | H53 | 120.2° | 120.1° |
| C27 | C28 | H52 | H53 | 119.5° | 120.0° |
| C27 | C28 | C29 | H54 | 68.6° | 59.9° |
| C27 | C28 | C29 | H55 | 49.9° | 60.0° |
| H50 | C27 | C28 | C29 | 176.2° | 60.1° |
| H50 | C27 | C28 | H52 | 56.1° | 179.9° |
| H50 | C27 | C28 | H53 | 63.6° | 60.0° |
| H51 | C27 | C28 | C29 | 64.5° | 60.0° |
| H51 | C27 | C28 | H52 | 175.4° | 60.0° |
| H51 | C27 | C28 | H53 | 55.7° | 180.0° |
| C29 | C28 | H52 | H53 | 119.5° | 120.0° |
| C28 | C29 | H54 | H55 | 117.7° | 119.9° |
| H52 | C28 | C29 | H54 | 51.6° | 60.0° |
| H52 | C28 | C29 | H55 | 170.0° | 180.0° |
| H53 | C28 | C29 | H54 | 171.2° | 180.0° |
| H53 | C28 | C29 | H55 | 70.3° | 60.1° |
