PRD_001221
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O1 | doub | 1.21Å | 1.24Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| 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 | 1.51Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | N2 | sing | 1.46Å | 1.46Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.37Å | 1.33Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | N3 | sing | 1.33Å | 1.33Å | |
| C14 | N4 | doub | 1.33Å | 1.33Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | C15 | sing | 1.46Å | 1.46Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | O3 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| N6 | C20 | sing | 1.47Å | 1.46Å | |
| N6 | H30 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| 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 | N7 | sing | 1.47Å | 1.46Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| N7 | C25 | sing | 1.37Å | 1.33Å | |
| N7 | H38 | sing | 0.97Å | 1.00Å | |
| C25 | N8 | sing | 1.33Å | 1.33Å | |
| C25 | N9 | doub | 1.33Å | 1.33Å | |
| N8 | H39 | sing | 0.97Å | 1.00Å | |
| N8 | H40 | sing | 0.97Å | 1.00Å | |
| N9 | H41 | sing | 0.97Å | 1.00Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| C26 | N10 | sing | 1.47Å | 1.46Å | |
| N10 | H43 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| C32 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.48Å | 1.50Å | |
| C31 | N11 | doub | 1.30Å | 1.33Å | |
| C31 | N12 | sing | 1.38Å | 1.33Å | |
| N11 | H48 | sing | 0.97Å | 1.00Å | |
| N12 | H49 | sing | 0.97Å | 1.00Å | |
| N12 | H50 | sing | 0.97Å | 1.00Å | |
| C33 | C32 | sing | 1.38Å | 1.43Å | Aromatic |
| C32 | H51 | sing | 1.08Å | 1.08Å | |
| C33 | H52 | sing | 1.08Å | 1.08Å | |
| C8 | N1 | sing | 1.35Å | 1.33Å | |
| C10 | N5 | sing | 1.35Å | 1.33Å | |
| C16 | N6 | sing | 1.35Å | 1.33Å | |
| C21 | N10 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.7° | 120.0° |
| C2 | C1 | C7 | 120.6° | 120.0° |
| C1 | C2 | C3 | 122.0° | 120.0° |
| C1 | C2 | H1 | 119.0° | 120.0° |
| C6 | C1 | C7 | 120.8° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H5 | 119.7° | 120.0° |
| C1 | C7 | C8 | 115.0° | 109.5° |
| C1 | C7 | H6 | 108.1° | 109.4° |
| C1 | C7 | H7 | 108.1° | 109.5° |
| C3 | C2 | H1 | 119.0° | 120.1° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C2 | C3 | H2 | 120.6° | 120.0° |
| C4 | C3 | H2 | 120.5° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H3 | 119.7° | 120.0° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | H4 | 120.3° | 120.0° |
| C6 | C5 | H4 | 120.3° | 120.0° |
| C5 | C6 | H5 | 119.7° | 120.0° |
| C8 | C7 | H6 | 108.1° | 109.5° |
| C8 | C7 | H7 | 108.1° | 109.5° |
| C7 | C8 | O1 | 122.7° | 120.0° |
| C7 | C8 | N1 | 113.7° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| O1 | C8 | N1 | 123.6° | 120.0° |
| C9 | N1 | H8 | 119.0° | 120.0° |
| N1 | C9 | C10 | 109.6° | 109.5° |
| N1 | C9 | C11 | 109.8° | 109.4° |
| N1 | C9 | H9 | 109.4° | 109.5° |
| C9 | N1 | C8 | 122.0° | 120.0° |
| H8 | N1 | C8 | 119.0° | 120.0° |
| C10 | C9 | C11 | 110.9° | 109.5° |
| C10 | C9 | H9 | 108.5° | 109.5° |
| C9 | C10 | O2 | 120.5° | 120.0° |
| C9 | C10 | N5 | 117.2° | 120.0° |
| C11 | C9 | H9 | 108.5° | 109.4° |
| C9 | C11 | C12 | 113.5° | 109.5° |
| C9 | C11 | H10 | 108.4° | 109.4° |
| C9 | C11 | H11 | 108.5° | 109.5° |
| O2 | C10 | N5 | 122.2° | 120.0° |
| C12 | C11 | H10 | 108.4° | 109.5° |
| C12 | C11 | H11 | 108.5° | 109.5° |
| C11 | C12 | C13 | 110.6° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.4° |
| C11 | C12 | H13 | 109.2° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| C13 | C12 | H12 | 109.2° | 109.4° |
| C13 | C12 | H13 | 109.2° | 109.5° |
| C12 | C13 | N2 | 113.0° | 109.4° |
| C12 | C13 | H14 | 108.6° | 109.4° |
| C12 | C13 | H15 | 108.6° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| N2 | C13 | H14 | 108.6° | 109.5° |
| N2 | C13 | H15 | 108.6° | 109.5° |
| C13 | N2 | C14 | 123.8° | 120.0° |
| C13 | N2 | H16 | 118.1° | 120.0° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| C14 | N2 | H16 | 118.1° | 120.0° |
| N2 | C14 | N3 | 120.3° | 120.0° |
| N2 | C14 | N4 | 119.8° | 120.0° |
| N3 | C14 | N4 | 119.9° | 120.0° |
| C14 | N3 | H17 | 120.0° | 120.0° |
| C14 | N3 | H18 | 120.0° | 120.0° |
| C14 | N4 | H19 | 120.0° | 120.0° |
| C14 | N4 | H20 | 120.0° | 119.9° |
| H17 | N3 | H18 | 119.9° | 120.0° |
| H19 | N4 | H20 | 120.0° | 120.0° |
| C15 | N5 | H21 | 119.4° | 120.0° |
| N5 | C15 | C16 | 114.5° | 109.5° |
| N5 | C15 | C17 | 109.9° | 109.5° |
| N5 | C15 | H22 | 108.8° | 109.5° |
| C15 | N5 | C10 | 121.1° | 120.0° |
| H21 | N5 | C10 | 119.4° | 120.0° |
| C16 | C15 | C17 | 107.5° | 109.5° |
| C16 | C15 | H22 | 108.1° | 109.5° |
| C15 | C16 | O3 | 120.8° | 120.0° |
| C15 | C16 | N6 | 116.0° | 120.0° |
| C17 | C15 | H22 | 107.9° | 109.4° |
| C15 | C17 | C18 | 109.7° | 109.5° |
| C15 | C17 | C19 | 110.1° | 109.5° |
| C15 | C17 | H23 | 109.0° | 109.5° |
| O3 | C16 | N6 | 123.2° | 120.0° |
| C18 | C17 | C19 | 109.5° | 109.5° |
| C18 | C17 | H23 | 109.4° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H25 | 109.4° | 109.5° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| C19 | C17 | H23 | 109.1° | 109.4° |
| C17 | C19 | H27 | 109.5° | 109.5° |
| C17 | C19 | H28 | 109.5° | 109.5° |
| C17 | C19 | H29 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.4° |
| H24 | C18 | H26 | 109.4° | 109.4° |
| H25 | C18 | H26 | 109.5° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.4° |
| H27 | C19 | H29 | 109.5° | 109.4° |
| H28 | C19 | H29 | 109.5° | 109.5° |
| C20 | N6 | H30 | 119.3° | 120.0° |
| N6 | C20 | C21 | 105.9° | 109.4° |
| N6 | C20 | C22 | 110.4° | 109.5° |
| N6 | C20 | H31 | 110.7° | 109.5° |
| C20 | N6 | C16 | 121.3° | 120.0° |
| H30 | N6 | C16 | 119.4° | 120.0° |
| C21 | C20 | C22 | 110.3° | 109.5° |
| C21 | C20 | H31 | 109.7° | 109.5° |
| C20 | C21 | O4 | 120.3° | 120.0° |
| C20 | C21 | N10 | 116.8° | 120.0° |
| C22 | C20 | H31 | 109.8° | 109.5° |
| C20 | C22 | C23 | 114.6° | 109.5° |
| C20 | C22 | H32 | 108.2° | 109.5° |
| C20 | C22 | H33 | 108.2° | 109.4° |
| O4 | C21 | N10 | 122.9° | 120.0° |
| C23 | C22 | H32 | 108.2° | 109.5° |
| C23 | C22 | H33 | 108.2° | 109.5° |
| C22 | C23 | C24 | 110.5° | 109.5° |
| C22 | C23 | H34 | 109.2° | 109.5° |
| C22 | C23 | H35 | 109.2° | 109.5° |
| H32 | C22 | H33 | 109.4° | 109.4° |
| C24 | C23 | H34 | 109.2° | 109.5° |
| C24 | C23 | H35 | 109.2° | 109.4° |
| C23 | C24 | N7 | 113.7° | 109.5° |
| C23 | C24 | H36 | 108.4° | 109.5° |
| C23 | C24 | H37 | 108.4° | 109.5° |
| H34 | C23 | H35 | 109.5° | 109.4° |
| N7 | C24 | H36 | 108.4° | 109.5° |
| N7 | C24 | H37 | 108.4° | 109.4° |
| C24 | N7 | C25 | 124.3° | 120.0° |
| C24 | N7 | H38 | 117.8° | 119.9° |
| H36 | C24 | H37 | 109.5° | 109.5° |
| C25 | N7 | H38 | 117.9° | 120.1° |
| N7 | C25 | N8 | 119.8° | 120.1° |
| N7 | C25 | N9 | 120.3° | 120.0° |
| N8 | C25 | N9 | 119.9° | 120.0° |
| C25 | N8 | H39 | 120.0° | 119.9° |
| C25 | N8 | H40 | 120.0° | 120.1° |
| C25 | N9 | H41 | 120.0° | 120.0° |
| C25 | N9 | H42 | 120.0° | 120.0° |
| H39 | N8 | H40 | 120.0° | 120.0° |
| H41 | N9 | H42 | 120.0° | 120.0° |
| C26 | N10 | H43 | 118.7° | 120.0° |
| N10 | C26 | C27 | 109.9° | 109.5° |
| N10 | C26 | H44 | 109.3° | 109.4° |
| N10 | C26 | H45 | 109.3° | 109.4° |
| C26 | N10 | C21 | 122.5° | 120.0° |
| H43 | N10 | C21 | 118.7° | 120.0° |
| C27 | C26 | H44 | 109.4° | 109.5° |
| C27 | C26 | H45 | 109.4° | 109.5° |
| C26 | C27 | C33 | 120.7° | 119.9° |
| C26 | C27 | C28 | 120.4° | 119.8° |
| H44 | C26 | H45 | 109.5° | 109.5° |
| C33 | C27 | C28 | 118.7° | 120.3° |
| C27 | C33 | C32 | 120.2° | 120.1° |
| C27 | C33 | H52 | 119.9° | 119.9° |
| C27 | C28 | C29 | 121.0° | 120.1° |
| C27 | C28 | H46 | 119.5° | 120.0° |
| C29 | C28 | H46 | 119.5° | 119.9° |
| C28 | C29 | C30 | 120.8° | 119.9° |
| C28 | C29 | H47 | 119.6° | 120.1° |
| C30 | C29 | H47 | 119.6° | 120.0° |
| C29 | C30 | C32 | 118.6° | 119.7° |
| C29 | C30 | C31 | 120.6° | 120.1° |
| C32 | C30 | C31 | 120.8° | 120.2° |
| C30 | C32 | C33 | 120.7° | 119.9° |
| C30 | C32 | H51 | 119.7° | 120.1° |
| C30 | C31 | N11 | 118.2° | 120.0° |
| C30 | C31 | N12 | 121.6° | 120.0° |
| N11 | C31 | N12 | 120.2° | 120.0° |
| C31 | N11 | H48 | 112.0° | 120.0° |
| C31 | N12 | H49 | 120.0° | 120.0° |
| C31 | N12 | H50 | 120.0° | 120.1° |
| H49 | N12 | H50 | 120.0° | 119.9° |
| C33 | C32 | H51 | 119.6° | 120.0° |
| C32 | C33 | H52 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.7° | 179.8° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| C2 | C1 | C7 | C8 | 89.9° | 90.0° |
| C2 | C1 | C7 | H6 | 30.9° | 150.0° |
| C2 | C1 | C7 | H7 | 149.3° | 30.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C6 | C1 | C7 | C8 | 89.8° | 90.2° |
| C6 | C1 | C7 | H6 | 149.3° | 29.7° |
| C6 | C1 | C7 | H7 | 31.0° | 149.7° |
| C7 | C1 | C2 | C3 | 179.8° | 179.8° |
| C7 | C1 | C2 | H1 | 0.2° | 0.3° |
| C7 | C1 | C6 | C5 | 179.8° | 179.7° |
| C7 | C1 | C6 | H5 | 0.2° | 0.3° |
| C1 | C7 | C8 | H6 | 120.8° | 120.0° |
| C1 | C7 | C8 | H7 | 120.8° | 120.0° |
| C1 | C7 | H6 | H7 | 117.5° | 120.0° |
| C1 | C7 | C8 | O1 | 78.4° | 0.0° |
| C1 | C7 | C8 | N1 | 100.8° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| H1 | C2 | C3 | C4 | 179.9° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| H2 | C3 | C4 | C5 | 179.9° | 180.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| H3 | C4 | C5 | C6 | 179.9° | 179.9° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.1° |
| C8 | C7 | H6 | H7 | 117.5° | 120.0° |
| C7 | C8 | O1 | N1 | 179.1° | 180.0° |
| C7 | C8 | N1 | C9 | 180.0° | 180.0° |
| C7 | C8 | N1 | H8 | 0.0° | 0.0° |
| H6 | C7 | C8 | O1 | 160.7° | 120.0° |
| H6 | C7 | C8 | N1 | 20.1° | 60.0° |
| H7 | C7 | C8 | O1 | 42.4° | 120.0° |
| H7 | C7 | C8 | N1 | 138.4° | 60.0° |
| O1 | C8 | N1 | C9 | 0.8° | 0.0° |
| O1 | C8 | N1 | H8 | 179.2° | 180.0° |
| C9 | N1 | H8 | C8 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 121.5° | 120.0° |
| N1 | C9 | C10 | H9 | 119.5° | 120.0° |
| N1 | C9 | C11 | H9 | 119.5° | 120.0° |
| N1 | C9 | C10 | O2 | 50.9° | 0.0° |
| N1 | C9 | C11 | C12 | 62.0° | 65.0° |
| N1 | C9 | C11 | H10 | 58.6° | 55.0° |
| N1 | C9 | C11 | H11 | 177.4° | 175.0° |
| N1 | C9 | C10 | N5 | 129.4° | 180.0° |
| H8 | N1 | C9 | C10 | 59.9° | 25.0° |
| H8 | N1 | C9 | C11 | 62.2° | 95.1° |
| H8 | N1 | C9 | H9 | 178.8° | 145.0° |
| C10 | C9 | C11 | H9 | 119.1° | 120.0° |
| C9 | C10 | O2 | N5 | 179.7° | 180.0° |
| C10 | C9 | C11 | C12 | 176.6° | 175.0° |
| C10 | C9 | C11 | H10 | 62.8° | 65.0° |
| C10 | C9 | C11 | H11 | 56.0° | 55.0° |
| C9 | C10 | N5 | C15 | 177.6° | 180.0° |
| C9 | C10 | N5 | H21 | 2.4° | 0.0° |
| C10 | C9 | N1 | C8 | 120.2° | 155.0° |
| C11 | C9 | C10 | O2 | 70.6° | 120.0° |
| C9 | C11 | C12 | H10 | 120.6° | 120.0° |
| C9 | C11 | C12 | H11 | 120.6° | 120.0° |
| C9 | C11 | H10 | H11 | 118.2° | 119.9° |
| C9 | C11 | C12 | C13 | 66.3° | 180.0° |
| C9 | C11 | C12 | H12 | 53.9° | 60.0° |
| C9 | C11 | C12 | H13 | 173.5° | 60.0° |
| C11 | C9 | N1 | C8 | 117.7° | 85.0° |
| C11 | C9 | C10 | N5 | 109.2° | 60.0° |
| H9 | C9 | C10 | O2 | 170.3° | 120.0° |
| H9 | C9 | C11 | C12 | 57.5° | 55.0° |
| H9 | C9 | C11 | H10 | 178.1° | 175.0° |
| H9 | C9 | C11 | H11 | 63.1° | 65.1° |
| H9 | C9 | N1 | C8 | 1.2° | 35.0° |
| H9 | C9 | C10 | N5 | 9.9° | 60.0° |
| O2 | C10 | N5 | C15 | 2.7° | 0.0° |
| O2 | C10 | N5 | H21 | 177.4° | 180.0° |
| C12 | C11 | H10 | H11 | 118.2° | 120.0° |
| C11 | C12 | C13 | H12 | 120.2° | 119.9° |
| C11 | C12 | C13 | H13 | 120.1° | 120.0° |
| C11 | C12 | H12 | H13 | 119.5° | 120.0° |
| C11 | C12 | C13 | N2 | 176.9° | 180.0° |
| C11 | C12 | C13 | H14 | 62.6° | 60.0° |
| C11 | C12 | C13 | H15 | 56.3° | 60.0° |
| H10 | C11 | C12 | C13 | 173.1° | 60.0° |
| H10 | C11 | C12 | H12 | 66.7° | 180.0° |
| H10 | C11 | C12 | H13 | 52.9° | 60.0° |
| H11 | C11 | C12 | C13 | 54.3° | 59.9° |
| H11 | C11 | C12 | H12 | 174.5° | 60.0° |
| H11 | C11 | C12 | H13 | 65.8° | 180.0° |
| C13 | C12 | H12 | H13 | 119.5° | 120.0° |
| C12 | C13 | N2 | H14 | 120.5° | 120.0° |
| C12 | C13 | N2 | H15 | 120.5° | 120.0° |
| C12 | C13 | H14 | H15 | 118.4° | 120.0° |
| C12 | C13 | N2 | C14 | 102.0° | 180.0° |
| C12 | C13 | N2 | H16 | 78.0° | 0.0° |
| H12 | C12 | C13 | N2 | 56.7° | 60.0° |
| H12 | C12 | C13 | H14 | 177.2° | 180.0° |
| H12 | C12 | C13 | H15 | 63.9° | 60.0° |
| H13 | C12 | C13 | N2 | 63.0° | 60.0° |
| H13 | C12 | C13 | H14 | 57.5° | 60.0° |
| H13 | C12 | C13 | H15 | 176.5° | 180.0° |
| N2 | C13 | H14 | H15 | 118.4° | 120.1° |
| C13 | N2 | C14 | H16 | 180.0° | 180.0° |
| C13 | N2 | C14 | N3 | 179.5° | 0.0° |
| C13 | N2 | C14 | N4 | 0.5° | 180.0° |
| H14 | C13 | N2 | C14 | 137.5° | 60.0° |
| H14 | C13 | N2 | H16 | 42.5° | 120.0° |
| H15 | C13 | N2 | C14 | 18.5° | 60.0° |
| H15 | C13 | N2 | H16 | 161.5° | 120.0° |
| N2 | C14 | N3 | N4 | 180.0° | 180.0° |
| N2 | C14 | N3 | H17 | 180.0° | 0.0° |
| N2 | C14 | N3 | H18 | 0.0° | 180.0° |
| N2 | C14 | N4 | H19 | 180.0° | 0.0° |
| N2 | C14 | N4 | H20 | 0.0° | 180.0° |
| H16 | N2 | C14 | N3 | 0.5° | 180.0° |
| H16 | N2 | C14 | N4 | 179.5° | 0.0° |
| C14 | N3 | H17 | H18 | 180.0° | 179.9° |
| N3 | C14 | N4 | H19 | 0.0° | 180.0° |
| N3 | C14 | N4 | H20 | 180.0° | 0.0° |
| N4 | C14 | N3 | H17 | 0.0° | 180.0° |
| N4 | C14 | N3 | H18 | 180.0° | 0.0° |
| C14 | N4 | H19 | H20 | 180.0° | 180.0° |
| C15 | N5 | H21 | C10 | 180.0° | 180.0° |
| N5 | C15 | C16 | C17 | 122.4° | 120.0° |
| N5 | C15 | C16 | H22 | 121.4° | 120.0° |
| N5 | C15 | C17 | H22 | 118.5° | 120.0° |
| N5 | C15 | C16 | O3 | 23.4° | 22.0° |
| N5 | C15 | C17 | C18 | 53.0° | 65.6° |
| N5 | C15 | C17 | C19 | 67.6° | 54.4° |
| N5 | C15 | C17 | H23 | 172.7° | 174.4° |
| N5 | C15 | C16 | N6 | 157.1° | 158.0° |
| H21 | N5 | C15 | C16 | 58.4° | 25.0° |
| H21 | N5 | C15 | C17 | 62.6° | 95.0° |
| H21 | N5 | C15 | H22 | 179.4° | 145.0° |
| C16 | C15 | C17 | H22 | 116.3° | 120.0° |
| C15 | C16 | O3 | N6 | 179.5° | 180.0° |
| C16 | C15 | C17 | C18 | 178.2° | 174.4° |
| C16 | C15 | C17 | C19 | 57.6° | 65.6° |
| C16 | C15 | C17 | H23 | 62.1° | 54.3° |
| C15 | C16 | N6 | C20 | 178.6° | 175.3° |
| C15 | C16 | N6 | H30 | 1.4° | 4.6° |
| C16 | C15 | N5 | C10 | 121.6° | 155.0° |
| C17 | C15 | C16 | O3 | 99.0° | 98.0° |
| C15 | C17 | C18 | C19 | 121.0° | 120.0° |
| C15 | C17 | C18 | H23 | 119.5° | 120.1° |
| C15 | C17 | C19 | H23 | 119.7° | 120.0° |
| C15 | C17 | C18 | H24 | 180.0° | 60.0° |
| C15 | C17 | C18 | H25 | 60.0° | 180.0° |
| C15 | C17 | C18 | H26 | 60.0° | 60.0° |
| C15 | C17 | C19 | H27 | 180.0° | 55.6° |
| C15 | C17 | C19 | H28 | 60.0° | 64.4° |
| C15 | C17 | C19 | H29 | 60.0° | 175.6° |
| C17 | C15 | N5 | C10 | 117.3° | 85.0° |
| C17 | C15 | C16 | N6 | 80.5° | 82.0° |
| H22 | C15 | C16 | O3 | 144.8° | 142.0° |
| H22 | C15 | C17 | C18 | 65.5° | 54.4° |
| H22 | C15 | C17 | C19 | 173.9° | 174.4° |
| H22 | C15 | C17 | H23 | 54.2° | 65.6° |
| H22 | C15 | N5 | C10 | 0.6° | 35.0° |
| H22 | C15 | C16 | N6 | 35.6° | 38.0° |
| O3 | C16 | N6 | C20 | 0.9° | 4.7° |
| O3 | C16 | N6 | H30 | 179.1° | 175.4° |
| C18 | C17 | C19 | H23 | 119.7° | 119.9° |
| C17 | C18 | H24 | H25 | 120.0° | 120.0° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 120.0° | 120.0° |
| C18 | C17 | C19 | H27 | 59.3° | 64.5° |
| C18 | C17 | C19 | H28 | 60.7° | 175.6° |
| C18 | C17 | C19 | H29 | 179.3° | 55.5° |
| C19 | C17 | C18 | H24 | 59.0° | 60.1° |
| C19 | C17 | C18 | H25 | 179.0° | 59.9° |
| C19 | C17 | C18 | H26 | 61.0° | 180.0° |
| C17 | C19 | H27 | H28 | 120.0° | 120.0° |
| C17 | C19 | H27 | H29 | 120.0° | 120.0° |
| C17 | C19 | H28 | H29 | 120.0° | 120.1° |
| H23 | C17 | C18 | H24 | 60.5° | 180.0° |
| H23 | C17 | C18 | H25 | 59.5° | 60.0° |
| H23 | C17 | C18 | H26 | 179.5° | 60.1° |
| H23 | C17 | C19 | H27 | 60.3° | 175.6° |
| H23 | C17 | C19 | H28 | 179.6° | 55.6° |
| H23 | C17 | C19 | H29 | 59.7° | 64.4° |
| H24 | C18 | H25 | H26 | 120.0° | 119.9° |
| H27 | C19 | H28 | H29 | 120.0° | 119.9° |
| C20 | N6 | H30 | C16 | 180.0° | 179.9° |
| N6 | C20 | C21 | C22 | 119.5° | 120.0° |
| N6 | C20 | C21 | H31 | 119.5° | 120.0° |
| N6 | C20 | C22 | H31 | 122.4° | 120.0° |
| N6 | C20 | C21 | O4 | 42.8° | 0.0° |
| N6 | C20 | C22 | C23 | 63.7° | 65.0° |
| N6 | C20 | C22 | H32 | 57.1° | 55.0° |
| N6 | C20 | C22 | H33 | 175.6° | 175.0° |
| N6 | C20 | C21 | N10 | 137.5° | 180.0° |
| H30 | N6 | C20 | C21 | 111.9° | 25.0° |
| H30 | N6 | C20 | C22 | 7.4° | 95.0° |
| H30 | N6 | C20 | H31 | 129.2° | 145.1° |
| C21 | C20 | C22 | H31 | 121.0° | 120.0° |
| C20 | C21 | O4 | N10 | 179.7° | 179.9° |
| C21 | C20 | C22 | C23 | 179.7° | 175.0° |
| C21 | C20 | C22 | H32 | 59.5° | 64.9° |
| C21 | C20 | C22 | H33 | 58.9° | 55.0° |
| C20 | C21 | N10 | C26 | 179.4° | 180.0° |
| C20 | C21 | N10 | H43 | 0.6° | 0.1° |
| C21 | C20 | N6 | C16 | 68.1° | 155.0° |
| C22 | C20 | C21 | O4 | 76.7° | 120.0° |
| C20 | C22 | C23 | H32 | 120.8° | 120.0° |
| C20 | C22 | C23 | H33 | 120.8° | 120.0° |
| C20 | C22 | H32 | H33 | 117.6° | 119.9° |
| C20 | C22 | C23 | C24 | 177.5° | 180.0° |
| C20 | C22 | C23 | H34 | 62.4° | 60.0° |
| C20 | C22 | C23 | H35 | 57.3° | 60.0° |
| C22 | C20 | N6 | C16 | 172.6° | 85.0° |
| C22 | C20 | C21 | N10 | 103.0° | 60.0° |
| H31 | C20 | C21 | O4 | 162.3° | 120.0° |
| H31 | C20 | C22 | C23 | 58.7° | 55.0° |
| H31 | C20 | C22 | H32 | 179.5° | 175.0° |
| H31 | C20 | C22 | H33 | 62.1° | 65.0° |
| H31 | C20 | N6 | C16 | 50.8° | 35.0° |
| H31 | C20 | C21 | N10 | 18.0° | 60.0° |
| O4 | C21 | N10 | C26 | 0.9° | 0.1° |
| O4 | C21 | N10 | H43 | 179.1° | 180.0° |
| C23 | C22 | H32 | H33 | 117.6° | 120.0° |
| C22 | C23 | C24 | H34 | 120.1° | 120.1° |
| C22 | C23 | C24 | H35 | 120.1° | 120.0° |
| C22 | C23 | H34 | H35 | 119.5° | 120.0° |
| C22 | C23 | C24 | N7 | 178.9° | 180.0° |
| C22 | C23 | C24 | H36 | 58.2° | 60.0° |
| C22 | C23 | C24 | H37 | 60.5° | 60.1° |
| H32 | C22 | C23 | C24 | 56.7° | 59.9° |
| H32 | C22 | C23 | H34 | 176.8° | 180.0° |
| H32 | C22 | C23 | H35 | 63.4° | 60.0° |
| H33 | C22 | C23 | C24 | 61.7° | 60.1° |
| H33 | C22 | C23 | H34 | 58.4° | 60.0° |
| H33 | C22 | C23 | H35 | 178.1° | 180.0° |
| C24 | C23 | H34 | H35 | 119.6° | 119.9° |
| C23 | C24 | N7 | H36 | 120.6° | 120.0° |
| C23 | C24 | N7 | H37 | 120.6° | 120.0° |
| C23 | C24 | H36 | H37 | 118.1° | 120.0° |
| C23 | C24 | N7 | C25 | 63.4° | 180.0° |
| C23 | C24 | N7 | H38 | 116.6° | 0.1° |
| H34 | C23 | C24 | N7 | 61.0° | 59.9° |
| H34 | C23 | C24 | H36 | 178.4° | 179.9° |
| H34 | C23 | C24 | H37 | 59.6° | 60.0° |
| H35 | C23 | C24 | N7 | 58.7° | 60.0° |
| H35 | C23 | C24 | H36 | 61.9° | 60.0° |
| H35 | C23 | C24 | H37 | 179.3° | 180.0° |
| N7 | C24 | H36 | H37 | 118.0° | 119.9° |
| C24 | N7 | C25 | H38 | 180.0° | 180.0° |
| C24 | N7 | C25 | N8 | 0.4° | 0.1° |
| C24 | N7 | C25 | N9 | 178.9° | 180.0° |
| H36 | C24 | N7 | C25 | 57.2° | 60.0° |
| H36 | C24 | N7 | H38 | 122.8° | 120.0° |
| H37 | C24 | N7 | C25 | 175.9° | 60.0° |
| H37 | C24 | N7 | H38 | 4.0° | 120.0° |
| N7 | C25 | N8 | N9 | 179.3° | 179.9° |
| N7 | C25 | N8 | H39 | 179.3° | 0.1° |
| N7 | C25 | N8 | H40 | 0.7° | 180.0° |
| N7 | C25 | N9 | H41 | 179.3° | 180.0° |
| N7 | C25 | N9 | H42 | 0.7° | 0.0° |
| H38 | N7 | C25 | N8 | 179.6° | 179.9° |
| H38 | N7 | C25 | N9 | 1.1° | 0.0° |
| C25 | N8 | H39 | H40 | 180.0° | 179.9° |
| N8 | C25 | N9 | H41 | 0.0° | 0.0° |
| N8 | C25 | N9 | H42 | 180.0° | 180.0° |
| N9 | C25 | N8 | H39 | 0.0° | 180.0° |
| N9 | C25 | N8 | H40 | 180.0° | 0.1° |
| C25 | N9 | H41 | H42 | 180.0° | 180.0° |
| C26 | N10 | H43 | C21 | 180.0° | 179.9° |
| N10 | C26 | C27 | H44 | 120.0° | 119.9° |
| N10 | C26 | C27 | H45 | 120.1° | 120.0° |
| N10 | C26 | H44 | H45 | 119.8° | 120.0° |
| N10 | C26 | C27 | C33 | 85.2° | 90.0° |
| N10 | C26 | C27 | C28 | 89.0° | 89.8° |
| H43 | N10 | C26 | C27 | 82.3° | 0.0° |
| H43 | N10 | C26 | H44 | 37.7° | 119.9° |
| H43 | N10 | C26 | H45 | 157.6° | 120.0° |
| C27 | C26 | H44 | H45 | 119.8° | 120.1° |
| C26 | C27 | C33 | C28 | 174.3° | 179.8° |
| C26 | C27 | C28 | C29 | 173.3° | 180.0° |
| C26 | C27 | C28 | H46 | 6.7° | 0.1° |
| C26 | C27 | C33 | C32 | 173.3° | 179.7° |
| C26 | C27 | C33 | H52 | 6.7° | 0.1° |
| C27 | C26 | N10 | C21 | 97.6° | 180.0° |
| H44 | C26 | C27 | C33 | 154.8° | 29.9° |
| H44 | C26 | C27 | C28 | 31.0° | 150.3° |
| H44 | C26 | N10 | C21 | 142.3° | 60.0° |
| H45 | C26 | C27 | C33 | 34.9° | 150.0° |
| H45 | C26 | C27 | C28 | 150.9° | 30.2° |
| H45 | C26 | N10 | C21 | 22.4° | 60.0° |
| C33 | C27 | C28 | C29 | 1.0° | 0.2° |
| C33 | C27 | C28 | H46 | 179.0° | 179.8° |
| C27 | C33 | C32 | C30 | 0.4° | 0.5° |
| C27 | C33 | C32 | H52 | 180.0° | 179.8° |
| C27 | C33 | C32 | H51 | 179.6° | 179.8° |
| C27 | C28 | C29 | H46 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.3° | 0.1° |
| C27 | C28 | C29 | H47 | 179.6° | 180.0° |
| C28 | C27 | C33 | C32 | 1.0° | 0.5° |
| C28 | C27 | C33 | H52 | 179.0° | 179.7° |
| C28 | C29 | C30 | H47 | 180.0° | 179.9° |
| C28 | C29 | C30 | C32 | 0.3° | 0.0° |
| C28 | C29 | C30 | C31 | 179.8° | 180.0° |
| H46 | C28 | C29 | C30 | 179.6° | 180.0° |
| H46 | C28 | C29 | H47 | 0.4° | 0.1° |
| C29 | C30 | C32 | C31 | 179.9° | 180.0° |
| C29 | C30 | C31 | N11 | 19.1° | 0.1° |
| C29 | C30 | C31 | N12 | 159.9° | 180.0° |
| C29 | C30 | C32 | C33 | 0.3° | 0.3° |
| C29 | C30 | C32 | H51 | 179.7° | 180.0° |
| H47 | C29 | C30 | C32 | 179.7° | 179.9° |
| H47 | C29 | C30 | C31 | 0.2° | 0.1° |
| C32 | C30 | C31 | N11 | 160.7° | 179.9° |
| C32 | C30 | C31 | N12 | 20.2° | 0.0° |
| C30 | C32 | C33 | H51 | 180.0° | 179.7° |
| C30 | C32 | C33 | H52 | 179.6° | 179.7° |
| C30 | C31 | N11 | N12 | 179.1° | 179.9° |
| C30 | C31 | N11 | H48 | 179.1° | 179.9° |
| C30 | C31 | N12 | H49 | 179.1° | 0.0° |
| C30 | C31 | N12 | H50 | 1.0° | 180.0° |
| C31 | C30 | C32 | C33 | 179.8° | 179.7° |
| C31 | C30 | C32 | H51 | 0.1° | 0.0° |
| N11 | C31 | N12 | H49 | 0.0° | 180.0° |
| N11 | C31 | N12 | H50 | 180.0° | 0.1° |
| N12 | C31 | N11 | H48 | 0.0° | 0.1° |
| C31 | N12 | H49 | H50 | 180.0° | 180.0° |
| H51 | C32 | C33 | H52 | 0.4° | 0.0° |
