PRD_000896
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C8 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C12 | sing | 1.53Å | 1.54Å | |
| N2 | C10 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| N3 | C14 | sing | 1.48Å | 1.48Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.57Å | |
| C14 | C16 | sing | 1.53Å | 1.57Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | N4 | sing | 1.47Å | 1.45Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| N4 | C19 | sing | 1.37Å | 1.42Å | |
| N4 | H33 | sing | 0.97Å | 1.00Å | |
| C19 | N5 | sing | 1.33Å | 1.30Å | |
| C19 | N6 | doub | 1.33Å | 1.30Å | |
| N5 | H34 | sing | 0.97Å | 1.00Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| N6 | H36 | sing | 0.97Å | 1.00Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| N7 | C20 | sing | 1.48Å | 1.45Å | |
| N7 | H38 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | O4 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| N8 | C24 | sing | 1.48Å | 1.44Å | |
| N8 | H45 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C31 | sing | 1.51Å | 1.52Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | H50 | sing | 1.08Å | 1.08Å | |
| C30 | H51 | sing | 1.08Å | 1.08Å | |
| C31 | O5 | doub | 1.21Å | 1.21Å | |
| C4 | N1 | sing | 1.35Å | 1.47Å | |
| C6 | N3 | sing | 1.37Å | 1.46Å | |
| N2 | C31 | sing | 1.36Å | 1.44Å | |
| C15 | N7 | sing | 1.36Å | 1.46Å | |
| C21 | N8 | sing | 1.37Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.4° | 109.5° |
| C1 | C2 | C4 | 113.6° | 109.4° |
| C1 | C2 | H4 | 105.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| C3 | C2 | C4 | 113.2° | 109.5° |
| C3 | C2 | H4 | 105.7° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.4° |
| C4 | C2 | H4 | 105.5° | 109.5° |
| C2 | C4 | O1 | 118.9° | 120.0° |
| C2 | C4 | N1 | 120.2° | 120.0° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| O1 | C4 | N1 | 120.8° | 120.0° |
| O2 | C6 | C5 | 119.3° | 120.7° |
| O2 | C6 | N3 | 119.7° | 120.7° |
| C6 | C5 | N1 | 108.0° | 109.5° |
| C6 | C5 | C8 | 105.9° | 109.5° |
| C6 | C5 | C7 | 110.5° | 109.4° |
| C5 | C6 | N3 | 120.9° | 118.5° |
| N1 | C5 | C8 | 113.1° | 109.5° |
| N1 | C5 | C7 | 109.7° | 109.4° |
| C5 | N1 | H9 | 120.1° | 120.0° |
| C5 | N1 | C4 | 119.8° | 120.0° |
| C8 | C5 | C7 | 109.5° | 109.5° |
| C5 | C8 | H10 | 109.5° | 109.5° |
| C5 | C8 | H11 | 109.5° | 109.4° |
| C5 | C8 | H12 | 109.5° | 109.5° |
| C5 | C7 | C12 | 120.7° | 109.5° |
| C5 | C7 | H8 | 106.6° | 109.4° |
| C5 | C7 | H23 | 106.6° | 109.5° |
| C7 | C12 | C13 | 115.5° | 109.5° |
| C12 | C7 | H8 | 106.6° | 109.5° |
| C7 | C12 | H20 | 107.9° | 109.5° |
| C12 | C7 | H23 | 106.6° | 109.5° |
| C7 | C12 | H24 | 107.9° | 109.5° |
| N2 | C10 | C9 | 117.0° | 108.9° |
| N2 | C10 | H15 | 107.5° | 109.6° |
| N2 | C10 | H16 | 107.6° | 109.7° |
| C10 | N2 | H17 | 119.9° | 121.8° |
| C10 | N2 | C31 | 120.2° | 116.3° |
| C12 | C13 | C11 | 116.6° | 109.5° |
| C13 | C12 | H20 | 108.0° | 109.4° |
| C12 | C13 | H21 | 107.7° | 109.5° |
| C12 | C13 | H22 | 107.7° | 109.4° |
| C13 | C12 | H24 | 107.9° | 109.5° |
| C10 | C9 | C11 | 117.4° | 109.5° |
| C10 | C9 | H13 | 107.5° | 109.4° |
| C10 | C9 | H14 | 107.4° | 109.5° |
| C9 | C10 | H15 | 107.6° | 109.6° |
| C9 | C10 | H16 | 107.6° | 109.6° |
| C13 | C11 | C9 | 117.3° | 109.5° |
| C13 | C11 | H18 | 107.5° | 109.5° |
| C13 | C11 | H19 | 107.5° | 109.5° |
| C11 | C13 | H21 | 107.7° | 109.5° |
| C11 | C13 | H22 | 107.7° | 109.5° |
| C11 | C9 | H13 | 107.4° | 109.5° |
| C11 | C9 | H14 | 107.4° | 109.5° |
| C9 | C11 | H18 | 107.5° | 109.5° |
| C9 | C11 | H19 | 107.4° | 109.4° |
| H8 | C7 | H23 | 109.5° | 109.4° |
| H9 | N1 | C4 | 120.1° | 120.0° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H17 | N2 | C31 | 119.9° | 121.9° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H20 | C12 | H24 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| C14 | N3 | H25 | 120.1° | 122.6° |
| N3 | C14 | C15 | 115.7° | 108.5° |
| N3 | C14 | C16 | 108.9° | 109.6° |
| N3 | C14 | H26 | 107.9° | 109.7° |
| C14 | N3 | C6 | 119.8° | 114.7° |
| H25 | N3 | C6 | 120.1° | 122.6° |
| C15 | C14 | C16 | 110.1° | 109.6° |
| C15 | C14 | H26 | 106.9° | 109.6° |
| C14 | C15 | O3 | 120.7° | 120.5° |
| C14 | C15 | N7 | 118.9° | 119.0° |
| C16 | C14 | H26 | 106.9° | 109.8° |
| C14 | C16 | C17 | 118.4° | 109.4° |
| C14 | C16 | H27 | 107.2° | 109.5° |
| C14 | C16 | H28 | 107.2° | 109.5° |
| O3 | C15 | N7 | 120.4° | 120.5° |
| C17 | C16 | H27 | 107.2° | 109.5° |
| C17 | C16 | H28 | 107.2° | 109.5° |
| C16 | C17 | C18 | 116.3° | 109.4° |
| C16 | C17 | H29 | 107.8° | 109.5° |
| C16 | C17 | H30 | 107.7° | 109.5° |
| H27 | C16 | H28 | 109.5° | 109.5° |
| C18 | C17 | H29 | 107.7° | 109.5° |
| C18 | C17 | H30 | 107.8° | 109.5° |
| C17 | C18 | N4 | 116.6° | 109.5° |
| C17 | C18 | H31 | 107.6° | 109.5° |
| C17 | C18 | H32 | 107.7° | 109.4° |
| H29 | C17 | H30 | 109.5° | 109.5° |
| N4 | C18 | H31 | 107.7° | 109.4° |
| N4 | C18 | H32 | 107.7° | 109.5° |
| C18 | N4 | C19 | 111.1° | 120.0° |
| C18 | N4 | H33 | 124.4° | 120.0° |
| H31 | C18 | H32 | 109.4° | 109.5° |
| C19 | N4 | H33 | 124.5° | 120.0° |
| N4 | C19 | N5 | 113.6° | 120.0° |
| N4 | C19 | N6 | 114.2° | 120.0° |
| N5 | C19 | N6 | 114.8° | 120.0° |
| C19 | N5 | H34 | 120.0° | 119.9° |
| C19 | N5 | H35 | 120.0° | 120.0° |
| C19 | N6 | H36 | 120.0° | 120.0° |
| C19 | N6 | H37 | 120.0° | 120.0° |
| H34 | N5 | H35 | 120.0° | 120.1° |
| H36 | N6 | H37 | 120.0° | 120.0° |
| C20 | N7 | H38 | 119.8° | 121.8° |
| N7 | C20 | C21 | 110.4° | 108.8° |
| N7 | C20 | C22 | 112.6° | 109.6° |
| N7 | C20 | H39 | 108.1° | 109.6° |
| C20 | N7 | C15 | 120.5° | 116.3° |
| H38 | N7 | C15 | 119.8° | 121.9° |
| C21 | C20 | C22 | 111.3° | 109.6° |
| C21 | C20 | H39 | 107.1° | 109.6° |
| C20 | C21 | O4 | 118.9° | 120.7° |
| C20 | C21 | N8 | 122.0° | 118.6° |
| C22 | C20 | H39 | 107.2° | 109.6° |
| C20 | C22 | C23 | 117.3° | 109.5° |
| C20 | C22 | H40 | 107.5° | 109.4° |
| C20 | C22 | H41 | 107.5° | 109.5° |
| O4 | C21 | N8 | 119.2° | 120.7° |
| C23 | C22 | H40 | 107.4° | 109.5° |
| C23 | C22 | H41 | 107.5° | 109.5° |
| C22 | C23 | H42 | 109.5° | 109.5° |
| C22 | C23 | H43 | 109.5° | 109.5° |
| C22 | C23 | H44 | 109.5° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.4° |
| H42 | C23 | H43 | 109.4° | 109.4° |
| H42 | C23 | H44 | 109.5° | 109.5° |
| H43 | C23 | H44 | 109.5° | 109.5° |
| C24 | N8 | H45 | 120.4° | 122.6° |
| N8 | C24 | C25 | 109.5° | 109.6° |
| N8 | C24 | C31 | 109.9° | 108.5° |
| N8 | C24 | H46 | 108.7° | 109.6° |
| C24 | N8 | C21 | 119.1° | 114.7° |
| H45 | N8 | C21 | 120.5° | 122.6° |
| C25 | C24 | C31 | 113.1° | 109.7° |
| C25 | C24 | H46 | 107.7° | 109.7° |
| C24 | C25 | C26 | 119.4° | 120.0° |
| C24 | C25 | C30 | 120.9° | 120.0° |
| C31 | C24 | H46 | 107.7° | 109.8° |
| C24 | C31 | O5 | 119.1° | 120.5° |
| C24 | C31 | N2 | 121.6° | 119.0° |
| C26 | C25 | C30 | 119.6° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C25 | C26 | H47 | 119.8° | 120.0° |
| C25 | C30 | C29 | 119.9° | 120.0° |
| C25 | C30 | H51 | 120.0° | 119.9° |
| C27 | C26 | H47 | 119.9° | 120.0° |
| C26 | C27 | C28 | 120.1° | 120.0° |
| C26 | C27 | H48 | 120.0° | 120.0° |
| C28 | C27 | H48 | 120.0° | 120.0° |
| C27 | C28 | C29 | 119.8° | 120.0° |
| C27 | C28 | H49 | 120.1° | 120.0° |
| C29 | C28 | H49 | 120.1° | 120.0° |
| C28 | C29 | C30 | 120.3° | 120.0° |
| C28 | C29 | H50 | 119.9° | 120.0° |
| C30 | C29 | H50 | 119.9° | 120.0° |
| C29 | C30 | H51 | 120.0° | 120.0° |
| O5 | C31 | N2 | 119.3° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | C4 | 130.5° | 120.0° |
| C1 | C2 | C3 | H4 | 114.6° | 120.0° |
| C1 | C2 | C4 | H4 | 115.1° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C4 | O1 | 65.4° | 0.0° |
| C1 | C2 | C4 | N1 | 114.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | C3 | 180.0° | 60.0° |
| H1 | C1 | C2 | C4 | 49.8° | 180.0° |
| H1 | C1 | C2 | H4 | 65.3° | 60.0° |
| H2 | C1 | C2 | C3 | 60.0° | 180.0° |
| H2 | C1 | C2 | C4 | 169.8° | 60.0° |
| H2 | C1 | C2 | H4 | 54.7° | 60.0° |
| H3 | C1 | C2 | C3 | 60.0° | 60.0° |
| H3 | C1 | C2 | C4 | 70.2° | 60.0° |
| H3 | C1 | C2 | H4 | 174.7° | 180.0° |
| C3 | C2 | C4 | H4 | 115.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | O1 | 64.5° | 120.0° |
| C3 | C2 | C4 | N1 | 115.5° | 60.0° |
| C4 | C2 | C3 | H5 | 49.5° | 180.0° |
| C4 | C2 | C3 | H6 | 70.5° | 60.0° |
| C4 | C2 | C3 | H7 | 169.5° | 60.0° |
| C2 | C4 | O1 | N1 | 180.0° | 180.0° |
| C2 | C4 | N1 | C5 | 179.9° | 175.5° |
| C2 | C4 | N1 | H9 | 0.1° | 4.6° |
| H4 | C2 | C3 | H5 | 65.4° | 60.0° |
| H4 | C2 | C3 | H6 | 174.6° | NaN° |
| H4 | C2 | C3 | H7 | 54.6° | 60.0° |
| H4 | C2 | C4 | O1 | 179.5° | 120.0° |
| H4 | C2 | C4 | N1 | 0.5° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| O1 | C4 | N1 | C5 | 0.1° | 4.4° |
| O1 | C4 | N1 | H9 | 179.9° | 175.5° |
| O2 | C6 | C5 | N3 | 179.2° | 180.0° |
| O2 | C6 | C5 | N1 | 134.5° | 108.1° |
| O2 | C6 | C5 | C8 | 104.1° | 131.9° |
| O2 | C6 | C5 | C7 | 14.4° | 11.9° |
| O2 | C6 | N3 | C14 | 0.1° | 0.1° |
| O2 | C6 | N3 | H25 | 180.0° | 179.9° |
| C6 | C5 | N1 | C8 | 116.8° | 120.0° |
| C6 | C5 | N1 | C7 | 120.6° | 120.0° |
| C6 | C5 | C8 | C7 | 119.2° | 120.0° |
| C6 | C5 | C7 | C12 | 110.2° | 112.0° |
| C6 | C5 | C7 | H8 | 11.4° | 128.0° |
| C6 | C5 | N1 | H9 | 126.5° | 5.8° |
| C6 | C5 | C8 | H10 | 180.0° | 180.0° |
| C6 | C5 | C8 | H11 | 60.0° | 60.0° |
| C6 | C5 | C8 | H12 | 60.0° | 60.0° |
| C6 | C5 | C7 | H23 | 128.3° | 8.1° |
| C5 | C6 | N3 | C14 | 179.2° | 179.9° |
| C5 | C6 | N3 | H25 | 0.8° | 0.1° |
| C6 | C5 | N1 | C4 | 53.5° | 174.1° |
| N1 | C5 | C8 | C7 | 122.7° | 120.0° |
| N1 | C5 | C7 | C12 | 130.8° | 8.0° |
| N1 | C5 | C7 | H8 | 107.6° | 112.0° |
| C5 | N1 | H9 | C4 | 180.0° | 179.9° |
| N1 | C5 | C8 | H10 | 61.9° | 59.9° |
| N1 | C5 | C8 | H11 | 58.1° | 60.1° |
| N1 | C5 | C8 | H12 | 178.1° | 180.0° |
| N1 | C5 | C7 | H23 | 9.3° | 128.1° |
| N1 | C5 | C6 | N3 | 44.7° | 71.9° |
| C8 | C5 | C7 | C12 | 6.1° | 128.0° |
| C8 | C5 | C7 | H8 | 127.7° | 8.0° |
| C8 | C5 | N1 | H9 | 9.7° | 125.8° |
| C5 | C8 | H10 | H11 | 120.0° | 120.0° |
| C5 | C8 | H10 | H12 | 120.0° | 120.0° |
| C5 | C8 | H11 | H12 | 120.0° | 120.0° |
| C8 | C5 | C7 | H23 | 115.4° | 111.9° |
| C8 | C5 | N1 | C4 | 170.3° | 54.0° |
| C8 | C5 | C6 | N3 | 76.7° | 48.1° |
| C5 | C7 | C12 | H8 | 121.6° | 120.0° |
| C5 | C7 | C12 | H23 | 121.6° | 120.1° |
| C5 | C7 | C12 | C13 | 162.7° | 134.1° |
| C5 | C7 | H8 | H23 | 114.9° | 120.0° |
| C7 | C5 | N1 | H9 | 112.9° | 114.2° |
| C7 | C5 | C8 | H10 | 60.8° | 60.0° |
| C7 | C5 | C8 | H11 | 179.2° | 180.0° |
| C7 | C5 | C8 | H12 | 59.2° | 60.0° |
| C5 | C7 | C12 | H20 | 41.8° | 14.2° |
| C5 | C7 | C12 | H24 | 76.5° | 105.8° |
| C7 | C5 | N1 | C4 | 67.1° | 65.9° |
| C7 | C5 | C6 | N3 | 164.8° | 168.1° |
| C7 | C12 | C13 | H20 | 120.9° | 120.0° |
| C7 | C12 | C13 | H24 | 120.9° | 120.0° |
| C7 | C12 | C13 | C11 | 17.6° | 137.9° |
| C12 | C7 | H8 | H23 | 114.9° | 120.0° |
| C7 | C12 | H20 | H24 | 117.2° | 120.0° |
| C7 | C12 | C13 | H21 | 138.6° | 17.9° |
| C7 | C12 | C13 | H22 | 103.5° | 102.1° |
| N2 | C10 | C9 | H15 | 121.1° | 119.9° |
| N2 | C10 | C9 | H16 | 121.1° | 119.9° |
| N2 | C10 | C9 | C11 | 92.1° | 123.8° |
| N2 | C10 | C9 | H13 | 29.1° | 3.8° |
| N2 | C10 | C9 | H14 | 146.8° | 116.1° |
| N2 | C10 | H15 | H16 | 116.6° | 120.4° |
| C10 | N2 | H17 | C31 | 180.0° | 179.8° |
| C10 | N2 | C31 | C24 | 180.0° | 180.0° |
| C10 | N2 | C31 | O5 | 0.2° | 0.1° |
| C12 | C13 | C11 | H21 | 121.0° | 120.0° |
| C12 | C13 | C11 | H22 | 121.0° | 119.9° |
| C12 | C13 | C11 | C9 | 97.8° | 155.7° |
| C13 | C12 | C7 | H8 | 75.8° | 105.9° |
| C12 | C13 | C11 | H18 | 23.4° | 84.3° |
| C12 | C13 | C11 | H19 | 141.1° | 35.7° |
| C13 | C12 | H20 | H24 | 117.3° | 120.0° |
| C12 | C13 | H21 | H22 | 116.8° | 119.9° |
| C13 | C12 | C7 | H23 | 41.1° | 14.1° |
| C10 | C9 | C11 | C13 | 115.1° | 161.1° |
| C10 | C9 | C11 | H13 | 121.1° | 120.0° |
| C10 | C9 | C11 | H14 | 121.1° | 120.0° |
| C10 | C9 | H13 | H14 | 116.4° | 119.9° |
| C9 | C10 | H15 | H16 | 116.6° | 120.2° |
| C9 | C10 | N2 | H17 | 105.9° | 53.5° |
| C10 | C9 | C11 | H18 | 6.1° | 78.8° |
| C10 | C9 | C11 | H19 | 123.8° | 41.1° |
| C9 | C10 | N2 | C31 | 74.1° | 126.4° |
| C13 | C11 | C9 | H18 | 121.2° | 120.1° |
| C13 | C11 | C9 | H19 | 121.1° | 120.0° |
| C13 | C11 | C9 | H13 | 6.1° | 41.1° |
| C13 | C11 | C9 | H14 | 123.8° | 78.8° |
| C13 | C11 | H18 | H19 | 116.5° | 120.0° |
| C11 | C13 | C12 | H20 | 103.3° | 18.0° |
| C11 | C13 | H21 | H22 | 116.8° | 120.0° |
| C11 | C13 | C12 | H24 | 138.4° | 102.0° |
| C11 | C9 | H13 | H14 | 116.4° | 120.0° |
| C11 | C9 | C10 | H15 | 146.8° | 3.9° |
| C11 | C9 | C10 | H16 | 29.1° | 116.2° |
| C9 | C11 | H18 | H19 | 116.4° | 119.9° |
| C9 | C11 | C13 | H21 | 141.2° | 35.7° |
| C9 | C11 | C13 | H22 | 23.3° | 84.4° |
| H8 | C7 | C12 | H20 | 163.3° | 134.1° |
| H8 | C7 | C12 | H24 | 45.1° | 14.1° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| H13 | C9 | C10 | H15 | 92.0° | 116.1° |
| H13 | C9 | C10 | H16 | 150.2° | 123.7° |
| H13 | C9 | C11 | H18 | 127.2° | 161.2° |
| H13 | C9 | C11 | H19 | 115.1° | 78.9° |
| H14 | C9 | C10 | H15 | 25.7° | 124.0° |
| H14 | C9 | C10 | H16 | 92.1° | 3.8° |
| H14 | C9 | C11 | H18 | 115.1° | 41.2° |
| H14 | C9 | C11 | H19 | 2.7° | 161.2° |
| H15 | C10 | N2 | H17 | 133.0° | 173.3° |
| H15 | C10 | N2 | C31 | 47.0° | 6.5° |
| H16 | C10 | N2 | H17 | 15.2° | 66.4° |
| H16 | C10 | N2 | C31 | 164.8° | 113.7° |
| H17 | N2 | C31 | C24 | 0.0° | 0.2° |
| H17 | N2 | C31 | O5 | 179.8° | 180.0° |
| H18 | C11 | C13 | H21 | 97.6° | 155.7° |
| H18 | C11 | C13 | H22 | 144.4° | 35.7° |
| H19 | C11 | C13 | H21 | 20.1° | 84.3° |
| H19 | C11 | C13 | H22 | 97.8° | 155.7° |
| H20 | C12 | C13 | H21 | 17.7° | 102.1° |
| H20 | C12 | C13 | H22 | 135.6° | 138.0° |
| H20 | C12 | C7 | H23 | 79.8° | 105.9° |
| H21 | C13 | C12 | H24 | 100.5° | 137.9° |
| H22 | C13 | C12 | H24 | 17.4° | 18.0° |
| H23 | C7 | C12 | H24 | 161.9° | 134.1° |
| C14 | N3 | H25 | C6 | 180.0° | 180.0° |
| N3 | C14 | C15 | C16 | 124.0° | 119.7° |
| N3 | C14 | C15 | H26 | 120.2° | 119.8° |
| N3 | C14 | C16 | H26 | 116.3° | 120.5° |
| N3 | C14 | C15 | O3 | 143.4° | 22.1° |
| N3 | C14 | C16 | C17 | 173.5° | 65.0° |
| N3 | C14 | C16 | H27 | 65.3° | 55.0° |
| N3 | C14 | C16 | H28 | 52.2° | 175.0° |
| N3 | C14 | C15 | N7 | 36.4° | 157.9° |
| H25 | N3 | C14 | C15 | 120.4° | 103.1° |
| H25 | N3 | C14 | C16 | 4.3° | 16.6° |
| H25 | N3 | C14 | H26 | 120.0° | 137.1° |
| C15 | C14 | C16 | H26 | 115.8° | 120.5° |
| C14 | C15 | O3 | N7 | 179.8° | 179.9° |
| C15 | C14 | C16 | C17 | 45.6° | 176.0° |
| C15 | C14 | C16 | H27 | 166.9° | 64.0° |
| C15 | C14 | C16 | H28 | 75.6° | 56.0° |
| C14 | C15 | N7 | C20 | 179.4° | 179.7° |
| C14 | C15 | N7 | H38 | 0.6° | 0.3° |
| C15 | C14 | N3 | C6 | 59.7° | 76.9° |
| C16 | C14 | C15 | O3 | 92.6° | 97.6° |
| C14 | C16 | C17 | H27 | 121.3° | 120.0° |
| C14 | C16 | C17 | H28 | 121.2° | 119.9° |
| C14 | C16 | H27 | H28 | 115.9° | 120.0° |
| C14 | C16 | C17 | C18 | 162.1° | 180.0° |
| C14 | C16 | C17 | H29 | 76.9° | 60.0° |
| C14 | C16 | C17 | H30 | 41.1° | 60.1° |
| C16 | C14 | N3 | C6 | 175.7° | 163.5° |
| C16 | C14 | C15 | N7 | 87.6° | 82.5° |
| H26 | C14 | C15 | O3 | 23.2° | 141.9° |
| H26 | C14 | C16 | C17 | 70.2° | 55.5° |
| H26 | C14 | C16 | H27 | 51.1° | 175.5° |
| H26 | C14 | C16 | H28 | 168.5° | 64.4° |
| H26 | C14 | N3 | C6 | 60.0° | 42.9° |
| H26 | C14 | C15 | N7 | 156.6° | 38.0° |
| O3 | C15 | N7 | C20 | 0.8° | 0.3° |
| O3 | C15 | N7 | H38 | 179.2° | 179.7° |
| C17 | C16 | H27 | H28 | 116.0° | 120.0° |
| C16 | C17 | C18 | H29 | 121.0° | 120.0° |
| C16 | C17 | C18 | H30 | 121.0° | 120.0° |
| C16 | C17 | H29 | H30 | 116.9° | 120.0° |
| C16 | C17 | C18 | N4 | 5.8° | 180.0° |
| C16 | C17 | C18 | H31 | 115.3° | 60.0° |
| C16 | C17 | C18 | H32 | 126.8° | 60.0° |
| H27 | C16 | C17 | C18 | 40.8° | 60.0° |
| H27 | C16 | C17 | H29 | 161.8° | 180.0° |
| H27 | C16 | C17 | H30 | 80.1° | 60.0° |
| H28 | C16 | C17 | C18 | 76.7° | 60.1° |
| H28 | C16 | C17 | H29 | 44.3° | 60.0° |
| H28 | C16 | C17 | H30 | 162.4° | 180.0° |
| C18 | C17 | H29 | H30 | 116.9° | 120.0° |
| C17 | C18 | N4 | H31 | 121.0° | 120.0° |
| C17 | C18 | N4 | H32 | 121.0° | 120.0° |
| C17 | C18 | H31 | H32 | 116.8° | 120.0° |
| C17 | C18 | N4 | C19 | 108.8° | 180.0° |
| C17 | C18 | N4 | H33 | 71.3° | 0.0° |
| H29 | C17 | C18 | N4 | 126.8° | 60.0° |
| H29 | C17 | C18 | H31 | 5.7° | 180.0° |
| H29 | C17 | C18 | H32 | 112.2° | 60.0° |
| H30 | C17 | C18 | N4 | 115.2° | 60.0° |
| H30 | C17 | C18 | H31 | 123.8° | 59.9° |
| H30 | C17 | C18 | H32 | 5.9° | 180.0° |
| N4 | C18 | H31 | H32 | 116.8° | 120.0° |
| C18 | N4 | C19 | H33 | 180.0° | 180.0° |
| C18 | N4 | C19 | N5 | 15.0° | 0.1° |
| C18 | N4 | C19 | N6 | 149.3° | 180.0° |
| H31 | C18 | N4 | C19 | 130.2° | 60.1° |
| H31 | C18 | N4 | H33 | 49.8° | 120.0° |
| H32 | C18 | N4 | C19 | 12.3° | 60.0° |
| H32 | C18 | N4 | H33 | 167.7° | 120.0° |
| N4 | C19 | N5 | N6 | 134.0° | 179.9° |
| N4 | C19 | N5 | H34 | 134.0° | 0.1° |
| N4 | C19 | N5 | H35 | 46.0° | 180.0° |
| N4 | C19 | N6 | H36 | 133.7° | 180.0° |
| N4 | C19 | N6 | H37 | 46.3° | 0.1° |
| H33 | N4 | C19 | N5 | 164.9° | 179.9° |
| H33 | N4 | C19 | N6 | 30.7° | 0.1° |
| C19 | N5 | H34 | H35 | 180.0° | 179.9° |
| N5 | C19 | N6 | H36 | 0.0° | 0.1° |
| N5 | C19 | N6 | H37 | 180.0° | 180.0° |
| N6 | C19 | N5 | H34 | 0.0° | 180.0° |
| N6 | C19 | N5 | H35 | 180.0° | 0.1° |
| C19 | N6 | H36 | H37 | 179.9° | 179.9° |
| C20 | N7 | H38 | C15 | 180.0° | 180.0° |
| N7 | C20 | C21 | C22 | 125.8° | 119.8° |
| N7 | C20 | C21 | H39 | 117.4° | 119.8° |
| N7 | C20 | C22 | H39 | 118.7° | 120.3° |
| N7 | C20 | C21 | O4 | 171.8° | 27.6° |
| N7 | C20 | C22 | C23 | 47.8° | 55.2° |
| N7 | C20 | C22 | H40 | 73.3° | 64.8° |
| N7 | C20 | C22 | H41 | 169.0° | 175.3° |
| N7 | C20 | C21 | N8 | 8.0° | 152.5° |
| H38 | N7 | C20 | C21 | 105.7° | 84.2° |
| H38 | N7 | C20 | C22 | 19.3° | 156.0° |
| H38 | N7 | C20 | H39 | 137.5° | 35.6° |
| C21 | C20 | C22 | H39 | 116.7° | 120.4° |
| C20 | C21 | O4 | N8 | 179.8° | 179.9° |
| C21 | C20 | C22 | C23 | 172.4° | 174.5° |
| C21 | C20 | C22 | H40 | 51.3° | 54.4° |
| C21 | C20 | C22 | H41 | 66.5° | 65.5° |
| C20 | C21 | N8 | C24 | 179.6° | 179.9° |
| C20 | C21 | N8 | H45 | 0.4° | 0.1° |
| C21 | C20 | N7 | C15 | 74.3° | 95.8° |
| C22 | C20 | C21 | O4 | 62.4° | 147.3° |
| C20 | C22 | C23 | H40 | 121.1° | 120.0° |
| C20 | C22 | C23 | H41 | 121.2° | 120.0° |
| C20 | C22 | H40 | H41 | 116.5° | 119.9° |
| C20 | C22 | C23 | H42 | 180.0° | 180.0° |
| C20 | C22 | C23 | H43 | 60.0° | 60.0° |
| C20 | C22 | C23 | H44 | 60.0° | 60.0° |
| C22 | C20 | N7 | C15 | 160.7° | 24.0° |
| C22 | C20 | C21 | N8 | 117.8° | 32.8° |
| H39 | C20 | C21 | O4 | 54.4° | 92.3° |
| H39 | C20 | C22 | C23 | 70.9° | 65.1° |
| H39 | C20 | C22 | H40 | 168.0° | 174.8° |
| H39 | C20 | C22 | H41 | 50.2° | 54.9° |
| H39 | C20 | N7 | C15 | 42.5° | 144.4° |
| H39 | C20 | C21 | N8 | 125.4° | 87.6° |
| O4 | C21 | N8 | C24 | 0.2° | 0.2° |
| O4 | C21 | N8 | H45 | 179.8° | 179.8° |
| C23 | C22 | H40 | H41 | 116.4° | 120.0° |
| C22 | C23 | H42 | H43 | 120.0° | 120.0° |
| C22 | C23 | H42 | H44 | 120.0° | 120.0° |
| C22 | C23 | H43 | H44 | 120.0° | 120.0° |
| H40 | C22 | C23 | H42 | 58.9° | 60.0° |
| H40 | C22 | C23 | H43 | 178.9° | 180.0° |
| H40 | C22 | C23 | H44 | 61.1° | 60.0° |
| H41 | C22 | C23 | H42 | 58.8° | 60.0° |
| H41 | C22 | C23 | H43 | 61.2° | 60.0° |
| H41 | C22 | C23 | H44 | 178.9° | 180.0° |
| H42 | C23 | H43 | H44 | 120.0° | 120.0° |
| C24 | N8 | H45 | C21 | 180.0° | 180.0° |
| N8 | C24 | C25 | C31 | 123.0° | 119.0° |
| N8 | C24 | C25 | H46 | 118.0° | 120.4° |
| N8 | C24 | C31 | H46 | 118.3° | 119.7° |
| N8 | C24 | C25 | C26 | 52.4° | 92.5° |
| N8 | C24 | C25 | C30 | 127.3° | 87.2° |
| N8 | C24 | C31 | O5 | 165.2° | 40.3° |
| N8 | C24 | C31 | N2 | 14.6° | 139.8° |
| H45 | N8 | C24 | C25 | 58.2° | 160.5° |
| H45 | N8 | C24 | C31 | 66.7° | 79.8° |
| H45 | N8 | C24 | H46 | 175.6° | 40.1° |
| C25 | C24 | C31 | H46 | 119.0° | 120.6° |
| C24 | C25 | C26 | C30 | 179.7° | 179.7° |
| C24 | C25 | C26 | C27 | 179.9° | 179.9° |
| C24 | C25 | C26 | H47 | 0.1° | 0.1° |
| C24 | C25 | C30 | C29 | 179.8° | 179.8° |
| C24 | C25 | C30 | H51 | 0.2° | 0.1° |
| C25 | C24 | C31 | O5 | 72.1° | 160.0° |
| C25 | C24 | C31 | N2 | 108.1° | 20.1° |
| C25 | C24 | N8 | C21 | 121.8° | 19.5° |
| C31 | C24 | C25 | C26 | 175.4° | 26.5° |
| C31 | C24 | C25 | C30 | 4.4° | 153.8° |
| C24 | C31 | O5 | N2 | 179.8° | 179.9° |
| C31 | C24 | N8 | C21 | 113.3° | 100.2° |
| H46 | C24 | C25 | C26 | 65.7° | 147.1° |
| H46 | C24 | C25 | C30 | 114.6° | 33.1° |
| H46 | C24 | C31 | O5 | 46.9° | 79.4° |
| H46 | C24 | C31 | N2 | 132.9° | 100.5° |
| H46 | C24 | N8 | C21 | 4.3° | 139.9° |
| C25 | C26 | C27 | H47 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C25 | C26 | C27 | H48 | 179.9° | 179.9° |
| C26 | C25 | C30 | C29 | 0.1° | 0.5° |
| C26 | C25 | C30 | H51 | 179.9° | 179.7° |
| C30 | C25 | C26 | C27 | 0.1° | 0.3° |
| C30 | C25 | C26 | H47 | 179.9° | 179.8° |
| C25 | C30 | C29 | C28 | 0.0° | 0.4° |
| C25 | C30 | C29 | H51 | 180.0° | 179.9° |
| C25 | C30 | C29 | H50 | 180.0° | 179.7° |
| C26 | C27 | C28 | H48 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C26 | C27 | C28 | H49 | 180.0° | 180.0° |
| H47 | C26 | C27 | C28 | 179.9° | 180.0° |
| H47 | C26 | C27 | H48 | 0.1° | 0.1° |
| C27 | C28 | C29 | H49 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.2° |
| C27 | C28 | C29 | H50 | 179.9° | 179.9° |
| H48 | C27 | C28 | C29 | 180.0° | 180.0° |
| H48 | C27 | C28 | H49 | 0.0° | 0.1° |
| C28 | C29 | C30 | H50 | 180.0° | 179.9° |
| C28 | C29 | C30 | H51 | 180.0° | 179.7° |
| H49 | C28 | C29 | C30 | 180.0° | 179.9° |
| H49 | C28 | C29 | H50 | 0.1° | 0.0° |
| H50 | C29 | C30 | H51 | 0.0° | 0.1° |
