PRD_001257
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C4 | sing | 1.51Å | 1.49Å | |
| C7 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 2.53Å | |
| C9 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C10 | sing | 1.37Å | 1.33Å | |
| C10 | N2 | doub | 1.30Å | 1.34Å | |
| C10 | N3 | sing | 1.37Å | 1.33Å | |
| 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 | 1.46Å | |
| 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 | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | N5 | sing | 1.47Å | 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 | 1.47Å | 1.34Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.53Å | 1.59Å | |
| C17 | C22 | sing | 1.51Å | 1.54Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | O3 | doub | 1.21Å | 1.21Å | |
| N9 | C23 | sing | 1.46Å | 1.47Å | |
| N9 | H37 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | O4 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | N10 | sing | 1.46Å | 1.46Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| N10 | C28 | sing | 1.37Å | 1.33Å | |
| N10 | H45 | sing | 0.97Å | 1.00Å | |
| C28 | N11 | sing | 1.33Å | 1.33Å | |
| C28 | N12 | doub | 1.33Å | 1.33Å | |
| N11 | H46 | sing | 0.97Å | 1.00Å | |
| N11 | H47 | sing | 0.97Å | 1.00Å | |
| N12 | H48 | sing | 0.97Å | 1.00Å | |
| N12 | H49 | sing | 0.97Å | 1.00Å | |
| C29 | N13 | sing | 1.46Å | 1.45Å | |
| N13 | H50 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.51Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | H53 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.40Å | 1.40Å | Aromatic |
| C32 | H54 | sing | 1.08Å | 1.08Å | |
| C35 | C33 | doub | 1.39Å | 1.41Å | Aromatic |
| C33 | C34 | sing | 1.48Å | 1.50Å | |
| C34 | N14 | doub | 1.30Å | 1.33Å | |
| C34 | N15 | sing | 1.38Å | 1.33Å | |
| N14 | H55 | sing | 0.97Å | 1.00Å | |
| N15 | H56 | sing | 0.97Å | 1.00Å | |
| N15 | H57 | sing | 0.97Å | 1.00Å | |
| C36 | C35 | sing | 1.38Å | 1.44Å | Aromatic |
| C35 | H58 | sing | 1.08Å | 1.08Å | |
| C36 | H59 | sing | 1.08Å | 1.08Å | |
| C4 | N4 | sing | 1.35Å | 1.33Å | |
| C12 | N8 | sing | 1.35Å | 1.33Å | |
| C22 | N9 | sing | 1.35Å | 1.34Å | |
| C24 | N13 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C5 | C7 | 120.4° | 120.0° |
| C5 | C3 | C8 | 120.5° | 120.0° |
| C5 | C3 | H2 | 119.7° | 120.0° |
| C3 | C5 | H7 | 119.8° | 120.0° |
| C5 | C7 | C6 | 119.8° | 120.0° |
| C5 | C7 | C2 | 119.0° | 120.0° |
| C7 | C5 | H7 | 119.8° | 120.0° |
| C3 | C8 | C1 | 118.6° | 120.0° |
| C8 | C3 | H2 | 119.8° | 120.0° |
| C3 | C8 | H10 | 120.7° | 120.0° |
| C7 | C6 | C4 | 113.0° | 109.5° |
| C6 | C7 | C2 | 120.8° | 120.0° |
| C7 | C6 | H8 | 108.6° | 109.5° |
| C7 | C6 | H9 | 108.6° | 109.4° |
| C6 | C4 | O1 | 122.4° | 120.0° |
| C4 | C6 | H8 | 108.6° | 109.5° |
| C4 | C6 | H9 | 108.6° | 109.5° |
| C6 | C4 | N4 | 113.4° | 120.0° |
| C7 | C2 | C1 | 120.9° | 120.0° |
| C7 | C2 | H1 | 119.6° | 120.0° |
| C8 | C1 | C2 | 120.6° | 120.0° |
| C8 | C1 | C9 | 30.9° | 120.0° |
| C1 | C8 | H10 | 120.7° | 120.0° |
| O1 | C4 | N4 | 124.1° | 120.0° |
| C2 | C1 | C9 | 151.5° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C1 | C9 | N1 | 134.2° | 109.5° |
| C1 | C9 | H11 | 103.0° | 109.5° |
| C1 | C9 | H12 | 103.0° | 109.5° |
| C9 | N1 | C10 | 125.9° | 120.0° |
| C9 | N1 | H3 | 117.1° | 120.0° |
| N1 | C9 | H11 | 103.0° | 109.4° |
| N1 | C9 | H12 | 103.0° | 109.5° |
| N1 | C10 | N2 | 121.2° | 120.0° |
| N1 | C10 | N3 | 118.9° | 120.0° |
| C10 | N1 | H3 | 117.0° | 120.0° |
| N2 | C10 | N3 | 120.0° | 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° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| C11 | N4 | H13 | 118.8° | 120.0° |
| N4 | C11 | C12 | 110.4° | 109.5° |
| N4 | C11 | C13 | 107.9° | 109.5° |
| N4 | C11 | H14 | 109.3° | 109.5° |
| C11 | N4 | C4 | 122.5° | 120.0° |
| H13 | N4 | C4 | 118.7° | 120.0° |
| C12 | C11 | C13 | 112.4° | 109.5° |
| C12 | C11 | H14 | 108.4° | 109.5° |
| C11 | C12 | O2 | 120.4° | 120.0° |
| C11 | C12 | N8 | 116.4° | 120.0° |
| C13 | C11 | H14 | 108.4° | 109.5° |
| C11 | C13 | C14 | 112.7° | 109.5° |
| C11 | C13 | H15 | 108.7° | 109.5° |
| C11 | C13 | H16 | 108.7° | 109.5° |
| O2 | C12 | N8 | 123.3° | 120.0° |
| C14 | C13 | H15 | 108.7° | 109.5° |
| C14 | C13 | H16 | 108.7° | 109.4° |
| C13 | C14 | C15 | 110.2° | 109.5° |
| C13 | C14 | H17 | 109.3° | 109.5° |
| C13 | C14 | H18 | 109.3° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| C15 | C14 | H17 | 109.3° | 109.4° |
| C15 | C14 | H18 | 109.3° | 109.4° |
| C14 | C15 | N5 | 114.6° | 109.5° |
| C14 | C15 | H19 | 108.2° | 109.5° |
| C14 | C15 | H20 | 108.2° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| N5 | C15 | H19 | 108.1° | 109.5° |
| N5 | C15 | H20 | 108.1° | 109.4° |
| C15 | N5 | C16 | 124.0° | 120.0° |
| C15 | N5 | H21 | 118.0° | 119.9° |
| H19 | C15 | H20 | 109.5° | 109.4° |
| C16 | N5 | H21 | 118.0° | 120.0° |
| N5 | C16 | N6 | 120.7° | 120.0° |
| N5 | C16 | N7 | 119.8° | 120.0° |
| N6 | C16 | N7 | 119.5° | 120.0° |
| C16 | N6 | H22 | 120.0° | 120.0° |
| 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° | 119.9° |
| H24 | N7 | H25 | 120.0° | 120.0° |
| C17 | N8 | H26 | 118.1° | 120.0° |
| N8 | C17 | C18 | 109.1° | 109.5° |
| N8 | C17 | C22 | 115.5° | 109.5° |
| N8 | C17 | H27 | 109.3° | 109.5° |
| C17 | N8 | C12 | 123.7° | 120.0° |
| H26 | N8 | C12 | 118.2° | 120.1° |
| C18 | C17 | C22 | 109.9° | 109.5° |
| C18 | C17 | H27 | 106.1° | 109.5° |
| C17 | C18 | C19 | 110.8° | 109.5° |
| C17 | C18 | C20 | 109.7° | 109.5° |
| C17 | C18 | C21 | 110.8° | 109.5° |
| C22 | C17 | H27 | 106.6° | 109.4° |
| C17 | C22 | O3 | 121.4° | 120.0° |
| C17 | C22 | N9 | 114.8° | 120.0° |
| C19 | C18 | C20 | 108.4° | 109.4° |
| C19 | C18 | C21 | 109.8° | 109.4° |
| C18 | C19 | H28 | 109.5° | 109.4° |
| C18 | C19 | H29 | 109.5° | 109.5° |
| C18 | C19 | H30 | 109.5° | 109.4° |
| C20 | C18 | C21 | 107.2° | 109.5° |
| C18 | C20 | H31 | 109.5° | 109.4° |
| C18 | C20 | H32 | 109.5° | 109.5° |
| C18 | C20 | H33 | 109.5° | 109.4° |
| C18 | C21 | H34 | 109.5° | 109.5° |
| C18 | C21 | H35 | 109.5° | 109.5° |
| C18 | C21 | H36 | 109.5° | 109.4° |
| H28 | C19 | H29 | 109.4° | 109.5° |
| H28 | C19 | H30 | 109.5° | 109.4° |
| H29 | C19 | H30 | 109.5° | 109.5° |
| H31 | C20 | H32 | 109.5° | 109.5° |
| H31 | C20 | H33 | 109.4° | 109.5° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| H34 | C21 | H35 | 109.5° | 109.5° |
| H34 | C21 | H36 | 109.5° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.5° |
| O3 | C22 | N9 | 123.8° | 120.0° |
| C23 | N9 | H37 | 119.5° | 120.0° |
| N9 | C23 | C24 | 103.5° | 109.5° |
| N9 | C23 | C25 | 111.5° | 109.5° |
| N9 | C23 | H38 | 111.3° | 109.5° |
| C23 | N9 | C22 | 121.1° | 120.0° |
| H37 | N9 | C22 | 119.4° | 120.0° |
| C24 | C23 | C25 | 109.4° | 109.4° |
| C24 | C23 | H38 | 110.4° | 109.5° |
| C23 | C24 | O4 | 120.5° | 120.0° |
| C23 | C24 | N13 | 116.7° | 120.0° |
| C25 | C23 | H38 | 110.4° | 109.4° |
| C23 | C25 | C26 | 115.2° | 109.4° |
| C23 | C25 | H39 | 108.0° | 109.5° |
| C23 | C25 | H40 | 108.0° | 109.5° |
| O4 | C24 | N13 | 122.7° | 120.0° |
| C26 | C25 | H39 | 108.0° | 109.4° |
| C26 | C25 | H40 | 108.0° | 109.5° |
| C25 | C26 | C27 | 109.8° | 109.5° |
| C25 | C26 | H41 | 109.4° | 109.5° |
| C25 | C26 | H42 | 109.4° | 109.5° |
| H39 | C25 | H40 | 109.4° | 109.5° |
| C27 | C26 | H41 | 109.4° | 109.4° |
| C27 | C26 | H42 | 109.4° | 109.5° |
| C26 | C27 | N10 | 113.1° | 109.5° |
| C26 | C27 | H43 | 108.6° | 109.4° |
| C26 | C27 | H44 | 108.5° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.4° |
| N10 | C27 | H43 | 108.5° | 109.4° |
| N10 | C27 | H44 | 108.6° | 109.5° |
| C27 | N10 | C28 | 124.2° | 120.0° |
| C27 | N10 | H45 | 117.9° | 120.0° |
| H43 | C27 | H44 | 109.5° | 109.5° |
| C28 | N10 | H45 | 117.9° | 120.0° |
| N10 | C28 | N11 | 120.2° | 120.0° |
| N10 | C28 | N12 | 119.9° | 120.0° |
| N11 | C28 | N12 | 119.9° | 120.0° |
| C28 | N11 | H46 | 120.0° | 120.0° |
| C28 | N11 | H47 | 120.0° | 119.9° |
| C28 | N12 | H48 | 120.0° | 120.0° |
| C28 | N12 | H49 | 120.0° | 120.0° |
| H46 | N11 | H47 | 120.0° | 120.1° |
| H48 | N12 | H49 | 120.0° | 120.1° |
| C29 | N13 | H50 | 118.7° | 120.0° |
| N13 | C29 | C30 | 108.9° | 109.5° |
| N13 | C29 | H51 | 109.6° | 109.5° |
| N13 | C29 | H52 | 109.6° | 109.5° |
| C29 | N13 | C24 | 122.6° | 120.0° |
| H50 | N13 | C24 | 118.7° | 120.0° |
| C30 | C29 | H51 | 109.6° | 109.5° |
| C30 | C29 | H52 | 109.6° | 109.5° |
| C29 | C30 | C36 | 120.9° | 119.9° |
| C29 | C30 | C31 | 120.2° | 119.9° |
| H51 | C29 | H52 | 109.5° | 109.4° |
| C36 | C30 | C31 | 118.6° | 120.3° |
| C30 | C36 | C35 | 120.2° | 120.1° |
| C30 | C36 | H59 | 119.9° | 119.9° |
| C30 | C31 | C32 | 121.0° | 120.1° |
| C30 | C31 | H53 | 119.4° | 120.0° |
| C32 | C31 | H53 | 119.5° | 119.9° |
| C31 | C32 | C33 | 120.9° | 119.9° |
| C31 | C32 | H54 | 119.5° | 120.1° |
| C33 | C32 | H54 | 119.5° | 120.0° |
| C32 | C33 | C35 | 118.7° | 119.7° |
| C32 | C33 | C34 | 120.4° | 120.2° |
| C35 | C33 | C34 | 120.9° | 120.2° |
| C33 | C35 | C36 | 120.5° | 119.9° |
| C33 | C35 | H58 | 119.8° | 120.1° |
| C33 | C34 | N14 | 117.2° | 120.0° |
| C33 | C34 | N15 | 121.9° | 120.0° |
| N14 | C34 | N15 | 120.9° | 120.0° |
| C34 | N14 | H55 | 112.0° | 120.0° |
| C34 | N15 | H56 | 120.0° | 120.0° |
| C34 | N15 | H57 | 120.0° | 120.0° |
| H56 | N15 | H57 | 120.0° | 120.0° |
| C36 | C35 | H58 | 119.7° | 120.1° |
| C35 | C36 | H59 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C5 | C7 | H7 | 180.0° | 179.6° |
| C5 | C3 | C8 | H2 | 180.0° | 179.9° |
| C3 | C5 | C7 | C6 | 172.4° | 179.7° |
| C3 | C5 | C7 | C2 | 0.9° | 0.3° |
| C5 | C3 | C8 | C1 | 1.0° | 0.1° |
| C5 | C3 | C8 | H10 | 179.0° | 180.0° |
| C7 | C5 | C3 | C8 | 0.0° | 0.4° |
| C5 | C7 | C6 | C2 | 173.2° | 180.0° |
| C5 | C7 | C6 | C4 | 79.4° | 90.0° |
| C5 | C7 | C2 | C1 | 0.8° | 0.0° |
| C5 | C7 | C2 | H1 | 179.1° | 180.0° |
| C7 | C5 | C3 | H2 | 180.0° | 179.7° |
| C5 | C7 | C6 | H8 | 160.1° | 30.0° |
| C5 | C7 | C6 | H9 | 41.2° | 150.0° |
| C3 | C8 | C1 | H10 | 180.0° | 179.9° |
| C3 | C8 | C1 | C2 | 1.1° | 0.2° |
| C3 | C8 | C1 | C9 | 178.2° | 180.0° |
| C8 | C3 | C5 | H7 | 179.9° | 180.0° |
| C7 | C6 | C4 | H8 | 120.5° | 120.0° |
| C7 | C6 | C4 | H9 | 120.5° | 120.0° |
| C7 | C6 | C4 | O1 | 92.5° | 0.0° |
| C6 | C7 | C2 | C1 | 172.4° | 180.0° |
| C6 | C7 | C2 | H1 | 7.6° | 0.1° |
| C6 | C7 | C5 | H7 | 7.5° | 0.1° |
| C7 | C6 | H8 | H9 | 118.4° | 120.0° |
| C7 | C6 | C4 | N4 | 84.5° | 180.0° |
| C4 | C6 | C7 | C2 | 93.8° | 90.0° |
| C6 | C4 | O1 | N4 | 176.6° | 180.0° |
| C4 | C6 | H8 | H9 | 118.4° | 120.0° |
| C6 | C4 | N4 | C11 | 179.1° | 180.0° |
| C6 | C4 | N4 | H13 | 0.8° | 0.0° |
| C7 | C2 | C1 | C8 | 0.1° | 0.3° |
| C7 | C2 | C1 | H1 | 180.0° | 180.0° |
| C7 | C2 | C1 | C9 | 3.2° | 180.0° |
| C2 | C7 | C5 | H7 | 179.1° | 180.0° |
| C2 | C7 | C6 | H8 | 26.7° | 150.0° |
| C2 | C7 | C6 | H9 | 145.6° | 30.0° |
| C8 | C1 | C2 | C9 | 3.1° | 179.7° |
| C8 | C1 | C9 | N1 | 53.5° | 90.3° |
| C8 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | C8 | C3 | H2 | 179.0° | 180.0° |
| C8 | C1 | C9 | H11 | 69.6° | 29.7° |
| C8 | C1 | C9 | H12 | 176.6° | 149.7° |
| O1 | C4 | C6 | H8 | 147.0° | 120.0° |
| O1 | C4 | C6 | H9 | 28.0° | 120.0° |
| O1 | C4 | N4 | C11 | 2.2° | 0.0° |
| O1 | C4 | N4 | H13 | 177.8° | 180.0° |
| C2 | C1 | C9 | N1 | 48.3° | 90.0° |
| C2 | C1 | C8 | H10 | 178.9° | 179.6° |
| C2 | C1 | C9 | H11 | 74.8° | 150.0° |
| C2 | C1 | C9 | H12 | 171.4° | 30.0° |
| C1 | C9 | N1 | H11 | 123.1° | 120.0° |
| C1 | C9 | N1 | H12 | 123.1° | 120.0° |
| C1 | C9 | N1 | C10 | 50.2° | 180.0° |
| C9 | C1 | C2 | H1 | 176.8° | 0.0° |
| C1 | C9 | N1 | H3 | 129.8° | 0.0° |
| C9 | C1 | C8 | H10 | 1.8° | 0.1° |
| C1 | C9 | H11 | H12 | 109.0° | 120.0° |
| C9 | N1 | C10 | H3 | 180.0° | 180.0° |
| C9 | N1 | C10 | N2 | 0.7° | 0.1° |
| C9 | N1 | C10 | N3 | 179.9° | 180.0° |
| N1 | C9 | H11 | H12 | 109.0° | 120.0° |
| N1 | C10 | N2 | N3 | 179.2° | 179.9° |
| N1 | C10 | N2 | H4 | 179.2° | 180.0° |
| N1 | C10 | N3 | H5 | 179.2° | 0.1° |
| N1 | C10 | N3 | H6 | 0.8° | 180.0° |
| C10 | N1 | C9 | H11 | 173.3° | 60.1° |
| C10 | N1 | C9 | H12 | 72.9° | 59.9° |
| N2 | C10 | N1 | H3 | 179.3° | 180.0° |
| N2 | C10 | N3 | H5 | 0.0° | 180.0° |
| N2 | C10 | N3 | H6 | 180.0° | 0.1° |
| N3 | C10 | N1 | H3 | 0.1° | 0.1° |
| N3 | C10 | N2 | H4 | 0.0° | 0.1° |
| C10 | N3 | H5 | H6 | 180.0° | 180.0° |
| H2 | C3 | C5 | H7 | 0.1° | 0.1° |
| H2 | C3 | C8 | H10 | 1.0° | 0.1° |
| H3 | N1 | C9 | H11 | 6.7° | 120.0° |
| H3 | N1 | C9 | H12 | 107.1° | 120.0° |
| H8 | C6 | C4 | N4 | 36.0° | 60.0° |
| H9 | C6 | C4 | N4 | 155.0° | 60.0° |
| C11 | N4 | H13 | C4 | 180.0° | 180.0° |
| N4 | C11 | C12 | C13 | 120.5° | 120.0° |
| N4 | C11 | C12 | H14 | 119.7° | 120.0° |
| N4 | C11 | C13 | H14 | 118.2° | 120.0° |
| N4 | C11 | C12 | O2 | 50.7° | 0.0° |
| N4 | C11 | C13 | C14 | 56.4° | 65.0° |
| N4 | C11 | C13 | H15 | 64.1° | 55.0° |
| N4 | C11 | C13 | H16 | 176.9° | 175.0° |
| N4 | C11 | C12 | N8 | 129.4° | 180.0° |
| H13 | N4 | C11 | C12 | 61.2° | 25.0° |
| H13 | N4 | C11 | C13 | 62.0° | 95.0° |
| H13 | N4 | C11 | H14 | 179.7° | 145.0° |
| C12 | C11 | C13 | H14 | 119.8° | 120.0° |
| C11 | C12 | O2 | N8 | 179.9° | 180.0° |
| C12 | C11 | C13 | C14 | 178.4° | 175.0° |
| C12 | C11 | C13 | H15 | 57.9° | 65.0° |
| C12 | C11 | C13 | H16 | 61.1° | 55.0° |
| C11 | C12 | N8 | C17 | 179.0° | 180.0° |
| C11 | C12 | N8 | H26 | 1.0° | 0.1° |
| C12 | C11 | N4 | C4 | 118.8° | 155.0° |
| C13 | C11 | C12 | O2 | 69.8° | 120.0° |
| C11 | C13 | C14 | H15 | 120.5° | 120.0° |
| C11 | C13 | C14 | H16 | 120.5° | 120.0° |
| C11 | C13 | H15 | H16 | 118.5° | 120.0° |
| C11 | C13 | C14 | C15 | 66.2° | 180.0° |
| C11 | C13 | C14 | H17 | 53.9° | 60.0° |
| C11 | C13 | C14 | H18 | 173.7° | 60.0° |
| C13 | C11 | N4 | C4 | 118.0° | 85.0° |
| C13 | C11 | C12 | N8 | 110.1° | 60.0° |
| H14 | C11 | C12 | O2 | 170.4° | 120.0° |
| H14 | C11 | C13 | C14 | 61.9° | 55.0° |
| H14 | C11 | C13 | H15 | 177.7° | 175.0° |
| H14 | C11 | C13 | H16 | 58.6° | 65.0° |
| H14 | C11 | N4 | C4 | 0.3° | 35.0° |
| H14 | C11 | C12 | N8 | 9.7° | 60.0° |
| O2 | C12 | N8 | C17 | 1.1° | 0.0° |
| O2 | C12 | N8 | H26 | 178.9° | 179.9° |
| C14 | C13 | H15 | H16 | 118.6° | 120.0° |
| C13 | C14 | C15 | H17 | 120.1° | 120.0° |
| C13 | C14 | C15 | H18 | 120.1° | 120.0° |
| C13 | C14 | H17 | H18 | 119.7° | 120.1° |
| C13 | C14 | C15 | N5 | 179.4° | 180.0° |
| C13 | C14 | C15 | H19 | 59.9° | 60.0° |
| C13 | C14 | C15 | H20 | 58.6° | 60.0° |
| H15 | C13 | C14 | C15 | 173.4° | 60.0° |
| H15 | C13 | C14 | H17 | 66.5° | 179.9° |
| H15 | C13 | C14 | H18 | 53.3° | 60.0° |
| H16 | C13 | C14 | C15 | 54.3° | 60.0° |
| H16 | C13 | C14 | H17 | 174.4° | 60.0° |
| H16 | C13 | C14 | H18 | 65.8° | 180.0° |
| C15 | C14 | H17 | H18 | 119.7° | 119.9° |
| C14 | C15 | N5 | H19 | 120.8° | 120.0° |
| C14 | C15 | N5 | H20 | 120.8° | 120.0° |
| C14 | C15 | H19 | H20 | 117.7° | 120.0° |
| C14 | C15 | N5 | C16 | 103.4° | 180.0° |
| C14 | C15 | N5 | H21 | 76.6° | 0.0° |
| H17 | C14 | C15 | N5 | 59.3° | 60.0° |
| H17 | C14 | C15 | H19 | 180.0° | 180.0° |
| H17 | C14 | C15 | H20 | 61.5° | 60.0° |
| H18 | C14 | C15 | N5 | 60.5° | 60.0° |
| H18 | C14 | C15 | H19 | 60.2° | 60.0° |
| H18 | C14 | C15 | H20 | 178.7° | 180.0° |
| N5 | C15 | H19 | H20 | 117.6° | 119.9° |
| C15 | N5 | C16 | H21 | 180.0° | 180.0° |
| C15 | N5 | C16 | N6 | 179.2° | 0.0° |
| C15 | N5 | C16 | N7 | 1.3° | 180.0° |
| H19 | C15 | N5 | C16 | 135.8° | 60.0° |
| H19 | C15 | N5 | H21 | 44.2° | 120.0° |
| H20 | C15 | N5 | C16 | 17.3° | 60.0° |
| H20 | C15 | N5 | H21 | 162.7° | 120.0° |
| N5 | C16 | N6 | N7 | 179.5° | 179.9° |
| N5 | C16 | N6 | H22 | 179.5° | 0.1° |
| N5 | C16 | N6 | H23 | 0.5° | 180.0° |
| N5 | C16 | N7 | H24 | 179.5° | 0.1° |
| N5 | C16 | N7 | H25 | 0.5° | 180.0° |
| H21 | N5 | C16 | N6 | 0.7° | 180.0° |
| H21 | N5 | C16 | N7 | 178.7° | 0.0° |
| C16 | N6 | H22 | H23 | 180.0° | 179.9° |
| N6 | C16 | N7 | H24 | 0.0° | 180.0° |
| N6 | C16 | N7 | H25 | 180.0° | 0.1° |
| 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° | 179.9° |
| N8 | C17 | C18 | C22 | 127.6° | 120.0° |
| N8 | C17 | C18 | H27 | 117.6° | 120.0° |
| N8 | C17 | C22 | H27 | 121.5° | 120.0° |
| N8 | C17 | C18 | C19 | 169.8° | 66.2° |
| N8 | C17 | C18 | C20 | 50.2° | 173.8° |
| N8 | C17 | C18 | C21 | 68.0° | 53.8° |
| N8 | C17 | C22 | O3 | 32.3° | 13.2° |
| N8 | C17 | C22 | N9 | 148.3° | 166.9° |
| H26 | N8 | C17 | C18 | 64.7° | 95.1° |
| H26 | N8 | C17 | C22 | 59.6° | 24.9° |
| H26 | N8 | C17 | H27 | 179.7° | 144.9° |
| C18 | C17 | C22 | H27 | 114.5° | 120.0° |
| C17 | C18 | C19 | C20 | 120.4° | 120.0° |
| C17 | C18 | C19 | C21 | 122.7° | 120.0° |
| C17 | C18 | C20 | C21 | 120.4° | 120.0° |
| C17 | C18 | C19 | H28 | 180.0° | 60.0° |
| C17 | C18 | C19 | H29 | 60.0° | 180.0° |
| C17 | C18 | C19 | H30 | 60.0° | 59.9° |
| C17 | C18 | C20 | H31 | 180.0° | 67.7° |
| C17 | C18 | C20 | H32 | 60.0° | 172.3° |
| C17 | C18 | C20 | H33 | 60.0° | 52.2° |
| C17 | C18 | C21 | H34 | 180.0° | 59.9° |
| C17 | C18 | C21 | H35 | 60.0° | 180.0° |
| C17 | C18 | C21 | H36 | 60.0° | 60.0° |
| C18 | C17 | C22 | O3 | 91.7° | 106.8° |
| C18 | C17 | N8 | C12 | 115.2° | 85.0° |
| C18 | C17 | C22 | N9 | 87.7° | 73.2° |
| C22 | C17 | C18 | C19 | 62.6° | 53.8° |
| C22 | C17 | C18 | C20 | 177.8° | 66.2° |
| C22 | C17 | C18 | C21 | 59.6° | 173.8° |
| C17 | C22 | O3 | N9 | 179.3° | 179.9° |
| C17 | C22 | N9 | C23 | 179.2° | 176.4° |
| C17 | C22 | N9 | H37 | 0.8° | 3.7° |
| C22 | C17 | N8 | C12 | 120.4° | 155.0° |
| H27 | C17 | C18 | C19 | 52.2° | 173.8° |
| H27 | C17 | C18 | C20 | 67.4° | 53.8° |
| H27 | C17 | C18 | C21 | 174.4° | 66.2° |
| H27 | C17 | C22 | O3 | 153.8° | 133.2° |
| H27 | C17 | N8 | C12 | 0.3° | 35.0° |
| H27 | C17 | C22 | N9 | 26.8° | 46.8° |
| C19 | C18 | C20 | C21 | 118.5° | 119.9° |
| C18 | C19 | H28 | H29 | 120.0° | 120.0° |
| C18 | C19 | H28 | H30 | 120.0° | 119.9° |
| C18 | C19 | H29 | H30 | 120.0° | 120.0° |
| C19 | C18 | C20 | H31 | 58.9° | 172.3° |
| C19 | C18 | C20 | H32 | 61.1° | 52.2° |
| C19 | C18 | C20 | H33 | 178.9° | 67.8° |
| C19 | C18 | C21 | H34 | 57.2° | 60.1° |
| C19 | C18 | C21 | H35 | 177.3° | 60.0° |
| C19 | C18 | C21 | H36 | 62.7° | 180.0° |
| C20 | C18 | C19 | H28 | 59.6° | 60.1° |
| C20 | C18 | C19 | H29 | 179.5° | 59.9° |
| C20 | C18 | C19 | H30 | 60.5° | 180.0° |
| C18 | C20 | H31 | H32 | 120.0° | 120.0° |
| C18 | C20 | H31 | H33 | 120.0° | 119.9° |
| C18 | C20 | H32 | H33 | 120.0° | 120.0° |
| C20 | C18 | C21 | H34 | 60.3° | 180.0° |
| C20 | C18 | C21 | H35 | 59.7° | 60.0° |
| C20 | C18 | C21 | H36 | 179.7° | 60.0° |
| C21 | C18 | C19 | H28 | 57.3° | 180.0° |
| C21 | C18 | C19 | H29 | 62.7° | 60.0° |
| C21 | C18 | C19 | H30 | 177.3° | 60.1° |
| C21 | C18 | C20 | H31 | 59.6° | 52.3° |
| C21 | C18 | C20 | H32 | 179.6° | 67.7° |
| C21 | C18 | C20 | H33 | 60.4° | 172.3° |
| C18 | C21 | H34 | H35 | 120.0° | 120.0° |
| C18 | C21 | H34 | H36 | 120.0° | 119.9° |
| C18 | C21 | H35 | H36 | 120.0° | 119.9° |
| H28 | C19 | H29 | H30 | 120.0° | 120.0° |
| H31 | C20 | H32 | H33 | 120.0° | 120.0° |
| H34 | C21 | H35 | H36 | 120.0° | 120.1° |
| O3 | C22 | N9 | C23 | 0.1° | 3.5° |
| O3 | C22 | N9 | H37 | 179.9° | 176.4° |
| C23 | N9 | H37 | C22 | 180.0° | 179.9° |
| N9 | C23 | C24 | C25 | 119.0° | 120.0° |
| N9 | C23 | C24 | H38 | 119.2° | 120.1° |
| N9 | C23 | C25 | H38 | 124.3° | 120.1° |
| N9 | C23 | C24 | O4 | 46.8° | 0.1° |
| N9 | C23 | C25 | C26 | 69.6° | 65.0° |
| N9 | C23 | C25 | H39 | 51.3° | 55.0° |
| N9 | C23 | C25 | H40 | 169.6° | 175.0° |
| N9 | C23 | C24 | N13 | 133.2° | 180.0° |
| H37 | N9 | C23 | C24 | 113.1° | 25.0° |
| H37 | N9 | C23 | C25 | 4.5° | 94.9° |
| H37 | N9 | C23 | H38 | 128.3° | 145.0° |
| C24 | C23 | C25 | H38 | 121.7° | 119.9° |
| C23 | C24 | O4 | N13 | 179.9° | 179.9° |
| C24 | C23 | C25 | C26 | 176.5° | 175.0° |
| C24 | C23 | C25 | H39 | 62.6° | 65.0° |
| C24 | C23 | C25 | H40 | 55.6° | 55.0° |
| C23 | C24 | N13 | C29 | 179.2° | 179.9° |
| C23 | C24 | N13 | H50 | 0.8° | 0.1° |
| C24 | C23 | N9 | C22 | 66.9° | 155.1° |
| C25 | C23 | C24 | O4 | 72.3° | 120.1° |
| C23 | C25 | C26 | H39 | 120.9° | 120.0° |
| C23 | C25 | C26 | H40 | 120.8° | 120.0° |
| C23 | C25 | H39 | H40 | 117.3° | 120.0° |
| C23 | C25 | C26 | C27 | 174.2° | 180.0° |
| C23 | C25 | C26 | H41 | 65.7° | 60.0° |
| C23 | C25 | C26 | H42 | 54.2° | 60.0° |
| C25 | C23 | N9 | C22 | 175.6° | 85.0° |
| C25 | C23 | C24 | N13 | 107.8° | 60.0° |
| H38 | C23 | C24 | O4 | 166.0° | 120.0° |
| H38 | C23 | C25 | C26 | 54.8° | 55.1° |
| H38 | C23 | C25 | H39 | 175.6° | 175.0° |
| H38 | C23 | C25 | H40 | 66.1° | 65.0° |
| H38 | C23 | N9 | C22 | 51.7° | 35.0° |
| H38 | C23 | C24 | N13 | 14.0° | 59.9° |
| O4 | C24 | N13 | C29 | 0.7° | 0.0° |
| O4 | C24 | N13 | H50 | 179.3° | 180.0° |
| C26 | C25 | H39 | H40 | 117.4° | 120.0° |
| C25 | C26 | C27 | H41 | 120.1° | 120.0° |
| C25 | C26 | C27 | H42 | 120.0° | 120.1° |
| C25 | C26 | H41 | H42 | 119.9° | 120.0° |
| C25 | C26 | C27 | N10 | 179.2° | 180.0° |
| C25 | C26 | C27 | H43 | 58.6° | 60.0° |
| C25 | C26 | C27 | H44 | 60.3° | 59.9° |
| H39 | C25 | C26 | C27 | 53.4° | 60.0° |
| H39 | C25 | C26 | H41 | 173.4° | 180.0° |
| H39 | C25 | C26 | H42 | 66.7° | 60.0° |
| H40 | C25 | C26 | C27 | 64.9° | 60.0° |
| H40 | C25 | C26 | H41 | 55.1° | 60.0° |
| H40 | C25 | C26 | H42 | 175.0° | 180.0° |
| C27 | C26 | H41 | H42 | 119.8° | 120.0° |
| C26 | C27 | N10 | H43 | 120.6° | 120.0° |
| C26 | C27 | N10 | H44 | 120.5° | 120.0° |
| C26 | C27 | H43 | H44 | 118.3° | 120.0° |
| C26 | C27 | N10 | C28 | 67.9° | 180.0° |
| C26 | C27 | N10 | H45 | 112.0° | 0.1° |
| H41 | C26 | C27 | N10 | 60.8° | 60.0° |
| H41 | C26 | C27 | H43 | 178.7° | 179.9° |
| H41 | C26 | C27 | H44 | 59.8° | 60.1° |
| H42 | C26 | C27 | N10 | 59.1° | 59.9° |
| H42 | C26 | C27 | H43 | 61.4° | 60.0° |
| H42 | C26 | C27 | H44 | 179.7° | 180.0° |
| N10 | C27 | H43 | H44 | 118.3° | 120.0° |
| C27 | N10 | C28 | H45 | 180.0° | 179.9° |
| C27 | N10 | C28 | N11 | 0.5° | 0.1° |
| C27 | N10 | C28 | N12 | 177.7° | 180.0° |
| H43 | C27 | N10 | C28 | 52.6° | 60.1° |
| H43 | C27 | N10 | H45 | 127.4° | 120.1° |
| H44 | C27 | N10 | C28 | 171.5° | 59.9° |
| H44 | C27 | N10 | H45 | 8.5° | 119.9° |
| N10 | C28 | N11 | N12 | 178.2° | 179.9° |
| N10 | C28 | N11 | H46 | 178.2° | 0.1° |
| N10 | C28 | N11 | H47 | 1.8° | 180.0° |
| N10 | C28 | N12 | H48 | 178.2° | 180.0° |
| N10 | C28 | N12 | H49 | 1.8° | 0.1° |
| H45 | N10 | C28 | N11 | 179.5° | 180.0° |
| H45 | N10 | C28 | N12 | 2.3° | 0.1° |
| C28 | N11 | H46 | H47 | 180.0° | 179.9° |
| N11 | C28 | N12 | H48 | 0.0° | 0.1° |
| N11 | C28 | N12 | H49 | 180.0° | 180.0° |
| N12 | C28 | N11 | H46 | 0.0° | 180.0° |
| N12 | C28 | N11 | H47 | 180.0° | 0.1° |
| C28 | N12 | H48 | H49 | 180.0° | 179.9° |
| C29 | N13 | H50 | C24 | 180.0° | 180.0° |
| N13 | C29 | C30 | H51 | 119.9° | 120.0° |
| N13 | C29 | C30 | H52 | 119.9° | 120.1° |
| N13 | C29 | H51 | H52 | 120.3° | 120.0° |
| N13 | C29 | C30 | C36 | 86.9° | 89.9° |
| N13 | C29 | C30 | C31 | 87.3° | 89.7° |
| H50 | N13 | C29 | C30 | 79.7° | 0.0° |
| H50 | N13 | C29 | H51 | 40.2° | 120.0° |
| H50 | N13 | C29 | H52 | 160.4° | 120.0° |
| C30 | C29 | H51 | H52 | 120.2° | 120.0° |
| C29 | C30 | C36 | C31 | 174.3° | 179.6° |
| C29 | C30 | C31 | C32 | 173.4° | 180.0° |
| C29 | C30 | C31 | H53 | 6.6° | 0.1° |
| C29 | C30 | C36 | C35 | 173.5° | 179.7° |
| C29 | C30 | C36 | H59 | 6.5° | 0.1° |
| C30 | C29 | N13 | C24 | 100.3° | 180.0° |
| H51 | C29 | C30 | C36 | 153.2° | 30.1° |
| H51 | C29 | C30 | C31 | 32.6° | 150.3° |
| H51 | C29 | N13 | C24 | 139.8° | 60.0° |
| H52 | C29 | C30 | C36 | 33.0° | 150.0° |
| H52 | C29 | C30 | C31 | 152.8° | 30.4° |
| H52 | C29 | N13 | C24 | 19.6° | 60.0° |
| C36 | C30 | C31 | C32 | 0.9° | 0.4° |
| C36 | C30 | C31 | H53 | 179.1° | 179.7° |
| C30 | C36 | C35 | C33 | 0.2° | 0.6° |
| C30 | C36 | C35 | H59 | 180.0° | 179.6° |
| C30 | C36 | C35 | H58 | 179.8° | 179.7° |
| C30 | C31 | C32 | H53 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.4° | 0.1° |
| C30 | C31 | C32 | H54 | 179.6° | 179.9° |
| C31 | C30 | C36 | C35 | 0.8° | 0.7° |
| C31 | C30 | C36 | H59 | 179.2° | 179.7° |
| C31 | C32 | C33 | H54 | 180.0° | 180.0° |
| C31 | C32 | C33 | C35 | 0.3° | 0.1° |
| C31 | C32 | C33 | C34 | 179.9° | 180.0° |
| H53 | C31 | C32 | C33 | 179.6° | 180.0° |
| H53 | C31 | C32 | H54 | 0.4° | 0.1° |
| C32 | C33 | C35 | C34 | 179.6° | 180.0° |
| C32 | C33 | C34 | N14 | 19.8° | 0.0° |
| C32 | C33 | C34 | N15 | 159.6° | 180.0° |
| C32 | C33 | C35 | C36 | 0.4° | 0.3° |
| C32 | C33 | C35 | H58 | 179.6° | 180.0° |
| H54 | C32 | C33 | C35 | 179.7° | 180.0° |
| H54 | C32 | C33 | C34 | 0.1° | 0.0° |
| C35 | C33 | C34 | N14 | 159.9° | 180.0° |
| C35 | C33 | C34 | N15 | 20.7° | 0.0° |
| C33 | C35 | C36 | H58 | 180.0° | 179.7° |
| C33 | C35 | C36 | H59 | 179.8° | 179.7° |
| C33 | C34 | N14 | N15 | 179.4° | 180.0° |
| C33 | C34 | N14 | H55 | 179.4° | 180.0° |
| C33 | C34 | N15 | H56 | 179.4° | 0.1° |
| C33 | C34 | N15 | H57 | 0.6° | 180.0° |
| C34 | C33 | C35 | C36 | 180.0° | 179.7° |
| C34 | C33 | C35 | H58 | 0.0° | 0.0° |
| N14 | C34 | N15 | H56 | 0.0° | 180.0° |
| N14 | C34 | N15 | H57 | 180.0° | 0.1° |
| N15 | C34 | N14 | H55 | 0.0° | 0.0° |
| C34 | N15 | H56 | H57 | 180.0° | 179.9° |
| H58 | C35 | C36 | H59 | 0.2° | 0.0° |
