PRD_002490
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | S1 | sing | 1.81Å | 1.88Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | C4 | sing | 1.48Å | 1.51Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.61Å | |
| C4 | C10 | sing | 1.50Å | 1.60Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | C7 | sing | 1.53Å | 1.57Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | C8 | sing | 1.53Å | 1.57Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | N2 | sing | 1.46Å | 1.48Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.38Å | 1.42Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | N3 | doub | 1.30Å | 1.39Å | |
| C9 | N4 | sing | 1.37Å | 1.32Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| N5 | C11 | sing | 1.48Å | 1.48Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.50Å | 1.57Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.24Å | |
| N6 | C13 | sing | 1.48Å | 1.49Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.50Å | 1.59Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.21Å | 1.22Å | |
| C15 | C16 | sing | 1.51Å | 1.58Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.26Å | |
| C16 | O6 | sing | 1.34Å | 1.25Å | |
| O6 | H26 | sing | 0.97Å | 0.95Å | |
| N7 | C17 | sing | 1.48Å | 1.49Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.50Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.59Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | O7 | doub | 1.21Å | 1.24Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.34Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.47Å | 1.47Å | Aromatic |
| C21 | N8 | sing | 1.37Å | 1.41Å | Aromatic |
| C21 | H31 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.41Å | 1.43Å | Aromatic |
| C22 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| N8 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | H32 | sing | 0.97Å | 1.00Å | |
| C23 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C26 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H34 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | H35 | sing | 1.08Å | 1.08Å | |
| C27 | H36 | sing | 1.08Å | 1.08Å | |
| N9 | C28 | sing | 1.47Å | 1.48Å | |
| N9 | C32 | sing | 1.47Å | 1.47Å | |
| C28 | C29 | sing | 1.50Å | 1.52Å | |
| C28 | C30 | sing | 1.54Å | 1.55Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | O8 | doub | 1.21Å | 1.24Å | |
| C30 | C31 | sing | 1.54Å | 1.54Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.54Å | 1.54Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| N10 | C33 | sing | 1.48Å | 1.47Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.54Å | |
| C33 | C35 | sing | 1.53Å | 1.55Å | |
| C33 | H45 | sing | 1.09Å | 1.10Å | |
| C34 | O9 | doub | 1.21Å | 1.24Å | |
| C35 | S2 | sing | 1.81Å | 1.85Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| N11 | H48 | sing | 0.97Å | 1.00Å | |
| N11 | H49 | sing | 0.97Å | 1.00Å | |
| C2 | N1 | sing | 1.37Å | 1.44Å | |
| S1 | S2 | sing | 2.05Å | 2.13Å | |
| C10 | N5 | sing | 1.36Å | 1.41Å | |
| C12 | N6 | sing | 1.36Å | 1.39Å | |
| C14 | N7 | sing | 1.36Å | 1.42Å | |
| C18 | N9 | sing | 1.35Å | 1.44Å | |
| C29 | N10 | sing | 1.36Å | 1.40Å | |
| C34 | N11 | sing | 1.35Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 118.1° | 109.7° |
| C2 | C1 | H1 | 107.3° | 109.4° |
| C2 | C1 | H2 | 107.2° | 109.4° |
| C1 | C2 | O1 | 118.1° | 120.5° |
| C1 | C2 | N1 | 122.3° | 119.1° |
| C3 | C1 | H1 | 107.3° | 109.5° |
| C3 | C1 | H2 | 107.3° | 109.4° |
| C1 | C3 | S1 | 115.5° | 109.4° |
| C1 | C3 | H3 | 107.9° | 109.5° |
| C1 | C3 | H4 | 107.9° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C2 | N1 | 119.7° | 120.5° |
| S1 | C3 | H3 | 108.0° | 109.4° |
| S1 | C3 | H4 | 107.9° | 109.5° |
| C3 | S1 | S2 | 106.8° | 103.2° |
| H3 | C3 | H4 | 109.5° | 109.6° |
| C4 | N1 | H5 | 116.2° | 122.4° |
| N1 | C4 | C5 | 110.8° | 109.5° |
| N1 | C4 | C10 | 111.1° | 109.1° |
| N1 | C4 | H6 | 109.2° | 109.5° |
| C4 | N1 | C2 | 127.6° | 115.3° |
| H5 | N1 | C2 | 116.2° | 122.4° |
| C5 | C4 | C10 | 109.6° | 109.5° |
| C5 | C4 | H6 | 108.0° | 109.5° |
| C4 | C5 | C7 | 116.4° | 109.5° |
| C4 | C5 | H7 | 107.6° | 109.4° |
| C4 | C5 | H8 | 107.7° | 109.5° |
| C10 | C4 | H6 | 108.0° | 109.7° |
| C4 | C10 | O2 | 118.8° | 120.3° |
| C4 | C10 | N5 | 121.5° | 119.3° |
| C7 | C5 | H7 | 107.7° | 109.5° |
| C7 | C5 | H8 | 107.7° | 109.5° |
| C5 | C7 | C6 | 117.0° | 109.5° |
| C5 | C7 | H11 | 107.5° | 109.5° |
| C5 | C7 | H12 | 107.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C7 | C6 | C8 | 116.6° | 109.5° |
| C7 | C6 | H9 | 107.6° | 109.4° |
| C7 | C6 | H10 | 107.6° | 109.5° |
| C6 | C7 | H11 | 107.6° | 109.5° |
| C6 | C7 | H12 | 107.6° | 109.5° |
| C8 | C6 | H9 | 107.7° | 109.5° |
| C8 | C6 | H10 | 107.7° | 109.5° |
| C6 | C8 | N2 | 115.9° | 109.4° |
| C6 | C8 | H13 | 107.8° | 109.4° |
| C6 | C8 | H14 | 107.8° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| N2 | C8 | H13 | 107.8° | 109.5° |
| N2 | C8 | H14 | 107.9° | 109.6° |
| C8 | N2 | C9 | 124.7° | 120.0° |
| C8 | N2 | H15 | 117.6° | 120.0° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| C9 | N2 | H15 | 117.7° | 120.0° |
| N2 | C9 | N3 | 116.9° | 120.0° |
| N2 | C9 | N4 | 128.3° | 120.0° |
| N3 | C9 | N4 | 114.8° | 120.0° |
| C9 | N3 | H16 | 112.0° | 119.9° |
| C9 | N4 | H17 | 119.9° | 120.0° |
| C9 | N4 | H18 | 120.0° | 120.0° |
| H17 | N4 | H18 | 120.0° | 120.0° |
| O2 | C10 | N5 | 119.7° | 120.4° |
| C11 | N5 | H19 | 117.7° | 121.9° |
| N5 | C11 | C12 | 120.1° | 109.3° |
| N5 | C11 | H20 | 106.8° | 109.5° |
| N5 | C11 | H21 | 106.7° | 109.5° |
| C11 | N5 | C10 | 124.7° | 116.2° |
| H19 | N5 | C10 | 117.6° | 121.9° |
| C12 | C11 | H20 | 106.7° | 109.5° |
| C12 | C11 | H21 | 106.8° | 109.5° |
| C11 | C12 | O3 | 114.9° | 120.0° |
| C11 | C12 | N6 | 123.6° | 119.9° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| O3 | C12 | N6 | 121.5° | 120.0° |
| C13 | N6 | H22 | 118.6° | 122.8° |
| N6 | C13 | C14 | 109.8° | 109.4° |
| N6 | C13 | C15 | 112.8° | 109.5° |
| N6 | C13 | H23 | 108.9° | 109.5° |
| C13 | N6 | C12 | 123.0° | 114.5° |
| H22 | N6 | C12 | 118.5° | 122.7° |
| C14 | C13 | C15 | 109.5° | 109.5° |
| C14 | C13 | H23 | 107.6° | 109.5° |
| C13 | C14 | O4 | 120.3° | 120.2° |
| C13 | C14 | N7 | 121.5° | 119.6° |
| C15 | C13 | H23 | 108.1° | 109.5° |
| C13 | C15 | C16 | 114.6° | 109.5° |
| C13 | C15 | H24 | 108.2° | 109.5° |
| C13 | C15 | H25 | 108.2° | 109.5° |
| O4 | C14 | N7 | 118.1° | 120.2° |
| C16 | C15 | H24 | 108.1° | 109.5° |
| C16 | C15 | H25 | 108.2° | 109.5° |
| C15 | C16 | O5 | 117.7° | 120.0° |
| C15 | C16 | O6 | 117.2° | 120.0° |
| H24 | C15 | H25 | 109.4° | 109.5° |
| O5 | C16 | O6 | 125.1° | 120.0° |
| C16 | O6 | H26 | 109.5° | 117.0° |
| C17 | N7 | H27 | 115.7° | 122.0° |
| N7 | C17 | C18 | 104.4° | 109.3° |
| N7 | C17 | C19 | 113.9° | 109.5° |
| N7 | C17 | H28 | 108.3° | 109.5° |
| C17 | N7 | C14 | 128.5° | 116.1° |
| H27 | N7 | C14 | 115.8° | 121.9° |
| C18 | C17 | C19 | 114.9° | 109.5° |
| C18 | C17 | H28 | 107.9° | 109.5° |
| C17 | C18 | O7 | 115.8° | 119.2° |
| C17 | C18 | N9 | 127.9° | 121.4° |
| C19 | C17 | H28 | 107.2° | 109.5° |
| C17 | C19 | C20 | 120.9° | 109.5° |
| C17 | C19 | H29 | 106.5° | 109.4° |
| C17 | C19 | H30 | 106.6° | 109.5° |
| O7 | C18 | N9 | 116.2° | 119.3° |
| C20 | C19 | H29 | 106.5° | 109.5° |
| C20 | C19 | H30 | 106.6° | 109.5° |
| C19 | C20 | C21 | 124.9° | 126.5° |
| C19 | C20 | C22 | 130.6° | 126.5° |
| H29 | C19 | H30 | 109.4° | 109.4° |
| C21 | C20 | C22 | 104.5° | 107.0° |
| C20 | C21 | N8 | 111.5° | 109.9° |
| C20 | C21 | H31 | 124.2° | 125.0° |
| C20 | C22 | C23 | 108.7° | 106.0° |
| C20 | C22 | C24 | 135.3° | 134.0° |
| N8 | C21 | H31 | 124.3° | 125.0° |
| C21 | N8 | C23 | 108.2° | 109.9° |
| C21 | N8 | H32 | 126.0° | 125.0° |
| C23 | C22 | C24 | 116.0° | 119.9° |
| C22 | C23 | N8 | 107.1° | 107.2° |
| C22 | C23 | C25 | 123.3° | 119.3° |
| C22 | C24 | C26 | 121.4° | 119.8° |
| C22 | C24 | H33 | 119.3° | 120.1° |
| C23 | N8 | H32 | 125.8° | 125.1° |
| N8 | C23 | C25 | 129.6° | 133.5° |
| C23 | C25 | C27 | 118.2° | 119.8° |
| C23 | C25 | H34 | 120.9° | 120.2° |
| C26 | C24 | H33 | 119.3° | 120.1° |
| C24 | C26 | C27 | 121.1° | 120.5° |
| C24 | C26 | H35 | 119.4° | 119.7° |
| C27 | C25 | H34 | 120.9° | 120.1° |
| C25 | C27 | C26 | 120.0° | 120.7° |
| C25 | C27 | H36 | 120.0° | 119.7° |
| C27 | C26 | H35 | 119.5° | 119.8° |
| C26 | C27 | H36 | 120.0° | 119.6° |
| C28 | N9 | C32 | 112.0° | 108.7° |
| N9 | C28 | C29 | 112.7° | 108.8° |
| N9 | C28 | C30 | 106.2° | 107.2° |
| N9 | C28 | H37 | 109.9° | 109.8° |
| C28 | N9 | C18 | 125.7° | 124.6° |
| N9 | C32 | C31 | 107.3° | 107.7° |
| N9 | C32 | H42 | 110.0° | 109.8° |
| N9 | C32 | H43 | 110.0° | 109.8° |
| C32 | N9 | C18 | 122.3° | 126.7° |
| C29 | C28 | C30 | 109.9° | 111.0° |
| C29 | C28 | H37 | 109.2° | 110.8° |
| C28 | C29 | O8 | 124.4° | 119.0° |
| C28 | C29 | N10 | 123.2° | 122.1° |
| C30 | C28 | H37 | 108.9° | 109.4° |
| C28 | C30 | C31 | 107.3° | 104.6° |
| C28 | C30 | H38 | 110.0° | 110.4° |
| C28 | C30 | H39 | 110.0° | 110.4° |
| O8 | C29 | N10 | 112.4° | 118.9° |
| C31 | C30 | H38 | 110.0° | 110.4° |
| C31 | C30 | H39 | 110.0° | 110.4° |
| C30 | C31 | C32 | 106.4° | 106.5° |
| C30 | C31 | H40 | 110.2° | 110.0° |
| C30 | C31 | H41 | 110.2° | 110.1° |
| H38 | C30 | H39 | 109.5° | 110.5° |
| C32 | C31 | H40 | 110.2° | 110.1° |
| C32 | C31 | H41 | 110.3° | 110.1° |
| C31 | C32 | H42 | 110.0° | 109.9° |
| C31 | C32 | H43 | 110.0° | 109.9° |
| H40 | C31 | H41 | 109.5° | 109.9° |
| H42 | C32 | H43 | 109.5° | 109.8° |
| C33 | N10 | H44 | 121.7° | 122.2° |
| N10 | C33 | C34 | 111.4° | 109.4° |
| N10 | C33 | C35 | 110.8° | 110.0° |
| N10 | C33 | H45 | 108.2° | 109.4° |
| C33 | N10 | C29 | 116.6° | 115.6° |
| H44 | N10 | C29 | 121.7° | 122.2° |
| C34 | C33 | C35 | 111.7° | 109.4° |
| C34 | C33 | H45 | 107.2° | 109.4° |
| C33 | C34 | O9 | 121.0° | 120.0° |
| C33 | C34 | N11 | 121.0° | 120.0° |
| C35 | C33 | H45 | 107.3° | 109.3° |
| C33 | C35 | S2 | 116.2° | 109.3° |
| C33 | C35 | H46 | 107.8° | 109.5° |
| C33 | C35 | H47 | 107.7° | 109.5° |
| O9 | C34 | N11 | 118.0° | 120.0° |
| S2 | C35 | H46 | 107.7° | 109.5° |
| S2 | C35 | H47 | 107.7° | 109.5° |
| C35 | S2 | S1 | 107.8° | 103.1° |
| H46 | C35 | H47 | 109.5° | 109.5° |
| H48 | N11 | H49 | 120.0° | 120.0° |
| H48 | N11 | C34 | 120.0° | 120.0° |
| H49 | N11 | C34 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 121.3° | 120.1° |
| C2 | C1 | C3 | H2 | 121.2° | 120.0° |
| C2 | C1 | H1 | H2 | 116.0° | 119.9° |
| C1 | C2 | O1 | N1 | 179.5° | 180.0° |
| C2 | C1 | C3 | S1 | 79.9° | 78.0° |
| C2 | C1 | C3 | H3 | 159.2° | 162.1° |
| C2 | C1 | C3 | H4 | 41.0° | 41.9° |
| C1 | C2 | N1 | C4 | 179.8° | 179.3° |
| C1 | C2 | N1 | H5 | 0.1° | 0.8° |
| C3 | C1 | H1 | H2 | 116.1° | 119.9° |
| C3 | C1 | C2 | O1 | 103.1° | 75.1° |
| C1 | C3 | S1 | H3 | 120.9° | 120.0° |
| C1 | C3 | S1 | H4 | 120.9° | 120.0° |
| C1 | C3 | H3 | H4 | 117.2° | 120.1° |
| C3 | C1 | C2 | N1 | 76.4° | 104.9° |
| C1 | C3 | S1 | S2 | 88.0° | 134.5° |
| H1 | C1 | C2 | O1 | 18.2° | 45.0° |
| H1 | C1 | C3 | S1 | 41.4° | 42.0° |
| H1 | C1 | C3 | H3 | 79.5° | 77.9° |
| H1 | C1 | C3 | H4 | 162.2° | 162.0° |
| H1 | C1 | C2 | N1 | 162.3° | 135.0° |
| H2 | C1 | C2 | O1 | 135.7° | 164.9° |
| H2 | C1 | C3 | S1 | 158.9° | 162.0° |
| H2 | C1 | C3 | H3 | 38.0° | 42.0° |
| H2 | C1 | C3 | H4 | 80.2° | 78.1° |
| H2 | C1 | C2 | N1 | 44.8° | 15.1° |
| O1 | C2 | N1 | C4 | 0.4° | 0.7° |
| O1 | C2 | N1 | H5 | 179.6° | 179.2° |
| S1 | C3 | H3 | H4 | 117.3° | 120.0° |
| C3 | S1 | S2 | C35 | 38.1° | 131.4° |
| H3 | C3 | S1 | S2 | 32.8° | 14.5° |
| H4 | C3 | S1 | S2 | 151.1° | 105.5° |
| C4 | N1 | H5 | C2 | 180.0° | 179.9° |
| N1 | C4 | C5 | C10 | 123.0° | 119.6° |
| N1 | C4 | C5 | H6 | 119.5° | 120.1° |
| N1 | C4 | C10 | H6 | 119.8° | 119.9° |
| N1 | C4 | C5 | C7 | 177.6° | 66.8° |
| N1 | C4 | C5 | H7 | 61.5° | 53.2° |
| N1 | C4 | C5 | H8 | 56.5° | 173.2° |
| N1 | C4 | C10 | O2 | 138.4° | 31.4° |
| N1 | C4 | C10 | N5 | 40.7° | 148.7° |
| H5 | N1 | C4 | C5 | 23.5° | 175.3° |
| H5 | N1 | C4 | C10 | 145.7° | 64.8° |
| H5 | N1 | C4 | H6 | 95.3° | 55.2° |
| C5 | C4 | C10 | H6 | 117.4° | 120.2° |
| C4 | C5 | C7 | H7 | 120.9° | 120.0° |
| C4 | C5 | C7 | H8 | 121.0° | 120.0° |
| C4 | C5 | H7 | H8 | 116.8° | 119.9° |
| C4 | C5 | C7 | C6 | 169.4° | 173.7° |
| C4 | C5 | C7 | H11 | 69.6° | 66.3° |
| C4 | C5 | C7 | H12 | 48.3° | 53.7° |
| C5 | C4 | C10 | O2 | 98.7° | 151.3° |
| C5 | C4 | N1 | C2 | 156.5° | 4.8° |
| C5 | C4 | C10 | N5 | 82.1° | 28.8° |
| C10 | C4 | C5 | C7 | 54.5° | 173.6° |
| C10 | C4 | C5 | H7 | 175.5° | 66.4° |
| C10 | C4 | C5 | H8 | 66.5° | 53.6° |
| C4 | C10 | O2 | N5 | 179.2° | 179.9° |
| C4 | C10 | N5 | C11 | 179.2° | 179.4° |
| C4 | C10 | N5 | H19 | 0.8° | 0.5° |
| C10 | C4 | N1 | C2 | 34.3° | 115.1° |
| H6 | C4 | C5 | C7 | 62.9° | 53.3° |
| H6 | C4 | C5 | H7 | 58.1° | 173.3° |
| H6 | C4 | C5 | H8 | 176.1° | 66.7° |
| H6 | C4 | C10 | O2 | 18.7° | 88.5° |
| H6 | C4 | N1 | C2 | 84.7° | 124.9° |
| H6 | C4 | C10 | N5 | 160.5° | 91.4° |
| C7 | C5 | H7 | H8 | 116.9° | 120.0° |
| C5 | C7 | C6 | H11 | 121.0° | 120.0° |
| C5 | C7 | C6 | H12 | 121.1° | 120.0° |
| C5 | C7 | C6 | C8 | 64.4° | 180.0° |
| C5 | C7 | C6 | H9 | 56.7° | 60.0° |
| C5 | C7 | C6 | H10 | 174.6° | 60.0° |
| C5 | C7 | H11 | H12 | 116.6° | 120.0° |
| H7 | C5 | C7 | C6 | 48.4° | 53.7° |
| H7 | C5 | C7 | H11 | 169.5° | 173.7° |
| H7 | C5 | C7 | H12 | 72.7° | 66.3° |
| H8 | C5 | C7 | C6 | 69.6° | 66.3° |
| H8 | C5 | C7 | H11 | 51.5° | 53.7° |
| H8 | C5 | C7 | H12 | 169.3° | 173.7° |
| C7 | C6 | C8 | H9 | 121.1° | 120.0° |
| C7 | C6 | C8 | H10 | 121.0° | 120.0° |
| C7 | C6 | H9 | H10 | 116.7° | 120.0° |
| C6 | C7 | H11 | H12 | 116.7° | 120.0° |
| C7 | C6 | C8 | N2 | 98.3° | 180.0° |
| C7 | C6 | C8 | H13 | 22.6° | 60.0° |
| C7 | C6 | C8 | H14 | 140.7° | 59.9° |
| C8 | C6 | H9 | H10 | 116.9° | 120.0° |
| C8 | C6 | C7 | H11 | 174.6° | 60.0° |
| C8 | C6 | C7 | H12 | 56.7° | 60.0° |
| C6 | C8 | N2 | H13 | 120.9° | 119.9° |
| C6 | C8 | N2 | H14 | 120.9° | 120.0° |
| C6 | C8 | H13 | H14 | 117.0° | 120.0° |
| C6 | C8 | N2 | C9 | 93.3° | 180.0° |
| C6 | C8 | N2 | H15 | 86.8° | 0.1° |
| H9 | C6 | C7 | H11 | 64.3° | 180.0° |
| H9 | C6 | C7 | H12 | 177.8° | 60.0° |
| H9 | C6 | C8 | N2 | 140.6° | 60.1° |
| H9 | C6 | C8 | H13 | 98.5° | 180.0° |
| H9 | C6 | C8 | H14 | 19.7° | 60.0° |
| H10 | C6 | C7 | H11 | 53.6° | 60.0° |
| H10 | C6 | C7 | H12 | 64.4° | 180.0° |
| H10 | C6 | C8 | N2 | 22.6° | 60.0° |
| H10 | C6 | C8 | H13 | 143.5° | 60.0° |
| H10 | C6 | C8 | H14 | 98.3° | 179.9° |
| N2 | C8 | H13 | H14 | 117.1° | 120.1° |
| C8 | N2 | C9 | H15 | 179.9° | 179.9° |
| C8 | N2 | C9 | N3 | 179.9° | 0.1° |
| C8 | N2 | C9 | N4 | 0.1° | 180.0° |
| H13 | C8 | N2 | C9 | 145.8° | 60.1° |
| H13 | C8 | N2 | H15 | 34.1° | 120.0° |
| H14 | C8 | N2 | C9 | 27.6° | 60.0° |
| H14 | C8 | N2 | H15 | 152.3° | 119.9° |
| N2 | C9 | N3 | N4 | 180.0° | 180.0° |
| N2 | C9 | N3 | H16 | 180.0° | 180.0° |
| N2 | C9 | N4 | H17 | 180.0° | 0.0° |
| N2 | C9 | N4 | H18 | 0.0° | 180.0° |
| H15 | N2 | C9 | N3 | 0.2° | 180.0° |
| H15 | N2 | C9 | N4 | 179.9° | 0.1° |
| N3 | C9 | N4 | H17 | 0.0° | 180.0° |
| N3 | C9 | N4 | H18 | 179.9° | 0.0° |
| N4 | C9 | N3 | H16 | 0.0° | 0.1° |
| C9 | N4 | H17 | H18 | 179.9° | 180.0° |
| O2 | C10 | N5 | C11 | 0.0° | 0.7° |
| O2 | C10 | N5 | H19 | 180.0° | 179.4° |
| C11 | N5 | H19 | C10 | 180.0° | 179.9° |
| N5 | C11 | C12 | H20 | 121.5° | 120.0° |
| N5 | C11 | C12 | H21 | 121.5° | 119.9° |
| N5 | C11 | H20 | H21 | 115.2° | 120.1° |
| N5 | C11 | C12 | O3 | 18.6° | 44.8° |
| N5 | C11 | C12 | N6 | 161.4° | 135.2° |
| H19 | N5 | C11 | C12 | 61.9° | 44.5° |
| H19 | N5 | C11 | H20 | 176.6° | 164.4° |
| H19 | N5 | C11 | H21 | 59.6° | 75.4° |
| C12 | C11 | H20 | H21 | 115.2° | 120.1° |
| C11 | C12 | O3 | N6 | 180.0° | 180.0° |
| C11 | C12 | N6 | C13 | 179.9° | 179.5° |
| C11 | C12 | N6 | H22 | 0.1° | 0.5° |
| C12 | C11 | N5 | C10 | 118.1° | 135.5° |
| H20 | C11 | C12 | O3 | 102.9° | 164.8° |
| H20 | C11 | N5 | C10 | 3.5° | 15.5° |
| H20 | C11 | C12 | N6 | 77.1° | 15.3° |
| H21 | C11 | C12 | O3 | 140.1° | 75.1° |
| H21 | C11 | N5 | C10 | 120.4° | 104.6° |
| H21 | C11 | C12 | N6 | 39.9° | 104.9° |
| O3 | C12 | N6 | C13 | 0.0° | 0.5° |
| O3 | C12 | N6 | H22 | 179.9° | 179.5° |
| C13 | N6 | H22 | C12 | 179.9° | 180.0° |
| N6 | C13 | C14 | C15 | 124.3° | 120.0° |
| N6 | C13 | C14 | H23 | 118.4° | 120.0° |
| N6 | C13 | C15 | H23 | 120.5° | 120.1° |
| N6 | C13 | C14 | O4 | 110.0° | 55.4° |
| N6 | C13 | C15 | C16 | 178.6° | 51.6° |
| N6 | C13 | C15 | H24 | 60.7° | 171.6° |
| N6 | C13 | C15 | H25 | 57.8° | 68.4° |
| N6 | C13 | C14 | N7 | 69.9° | 124.7° |
| H22 | N6 | C13 | C14 | 103.5° | 26.8° |
| H22 | N6 | C13 | C15 | 18.9° | 146.7° |
| H22 | N6 | C13 | H23 | 138.9° | 93.2° |
| C14 | C13 | C15 | H23 | 116.9° | 120.0° |
| C13 | C14 | O4 | N7 | 179.9° | 180.0° |
| C14 | C13 | C15 | C16 | 56.0° | 68.3° |
| C14 | C13 | C15 | H24 | 176.7° | 51.7° |
| C14 | C13 | C15 | H25 | 64.8° | 171.7° |
| C13 | C14 | N7 | C17 | 179.6° | 177.1° |
| C13 | C14 | N7 | H27 | 0.5° | 2.8° |
| C14 | C13 | N6 | C12 | 76.6° | 153.2° |
| C15 | C13 | C14 | O4 | 14.3° | 175.4° |
| C13 | C15 | C16 | H24 | 120.8° | 120.0° |
| C13 | C15 | C16 | H25 | 120.8° | 120.0° |
| C13 | C15 | H24 | H25 | 117.7° | 120.0° |
| C13 | C15 | C16 | O5 | 160.6° | 3.9° |
| C13 | C15 | C16 | O6 | 19.2° | 176.1° |
| C15 | C13 | N6 | C12 | 161.0° | 33.3° |
| C15 | C13 | C14 | N7 | 165.8° | 4.7° |
| H23 | C13 | C14 | O4 | 131.6° | 64.6° |
| H23 | C13 | C15 | C16 | 60.9° | 171.6° |
| H23 | C13 | C15 | H24 | 59.8° | 68.4° |
| H23 | C13 | C15 | H25 | 178.3° | 51.6° |
| H23 | C13 | N6 | C12 | 41.0° | 86.8° |
| H23 | C13 | C14 | N7 | 48.6° | 115.4° |
| O4 | C14 | N7 | C17 | 0.6° | 2.8° |
| O4 | C14 | N7 | H27 | 179.4° | 177.2° |
| C16 | C15 | H24 | H25 | 117.6° | 120.0° |
| C15 | C16 | O5 | O6 | 179.7° | 180.0° |
| C15 | C16 | O6 | H26 | 179.7° | 180.0° |
| H24 | C15 | C16 | O5 | 78.6° | 123.9° |
| H24 | C15 | C16 | O6 | 101.6° | 56.1° |
| H25 | C15 | C16 | O5 | 39.8° | 116.1° |
| H25 | C15 | C16 | O6 | 139.9° | 63.9° |
| O5 | C16 | O6 | H26 | 0.0° | 0.0° |
| C17 | N7 | H27 | C14 | 179.9° | 180.0° |
| N7 | C17 | C18 | C19 | 125.5° | 120.0° |
| N7 | C17 | C18 | H28 | 115.1° | 120.0° |
| N7 | C17 | C19 | H28 | 119.8° | 120.1° |
| N7 | C17 | C18 | O7 | 32.6° | 42.7° |
| N7 | C17 | C19 | C20 | 49.2° | 55.7° |
| N7 | C17 | C19 | H29 | 170.7° | 64.3° |
| N7 | C17 | C19 | H30 | 72.5° | 175.7° |
| N7 | C17 | C18 | N9 | 146.7° | 137.3° |
| H27 | N7 | C17 | C18 | 32.6° | 65.6° |
| H27 | N7 | C17 | C19 | 93.5° | 54.4° |
| H27 | N7 | C17 | H28 | 147.4° | 174.5° |
| C18 | C17 | C19 | H28 | 119.8° | 120.1° |
| C17 | C18 | O7 | N9 | 179.3° | 180.0° |
| C18 | C17 | C19 | C20 | 71.2° | 175.5° |
| C18 | C17 | C19 | H29 | 50.3° | 55.5° |
| C18 | C17 | C19 | H30 | 167.1° | 64.5° |
| C17 | C18 | N9 | C28 | 179.6° | 176.8° |
| C17 | C18 | N9 | C32 | 0.9° | 3.5° |
| C18 | C17 | N7 | C14 | 147.5° | 114.5° |
| C19 | C17 | C18 | O7 | 92.9° | 162.6° |
| C17 | C19 | C20 | H29 | 121.6° | 120.0° |
| C17 | C19 | C20 | H30 | 121.7° | 120.0° |
| C17 | C19 | H29 | H30 | 114.8° | 120.0° |
| C17 | C19 | C20 | C21 | 83.7° | 95.0° |
| C17 | C19 | C20 | C22 | 96.7° | 84.7° |
| C19 | C17 | N7 | C14 | 86.5° | 125.6° |
| C19 | C17 | C18 | N9 | 87.9° | 17.4° |
| H28 | C17 | C18 | O7 | 147.7° | 77.3° |
| H28 | C17 | C19 | C20 | 168.9° | 64.4° |
| H28 | C17 | C19 | H29 | 69.5° | 175.5° |
| H28 | C17 | C19 | H30 | 47.3° | 55.6° |
| H28 | C17 | N7 | C14 | 32.7° | 5.4° |
| H28 | C17 | C18 | N9 | 31.6° | 102.7° |
| O7 | C18 | N9 | C28 | 1.2° | 3.2° |
| O7 | C18 | N9 | C32 | 179.9° | 176.6° |
| C20 | C19 | H29 | H30 | 114.9° | 120.0° |
| C19 | C20 | C21 | C22 | 179.7° | 179.7° |
| C19 | C20 | C21 | N8 | 179.8° | 180.0° |
| C19 | C20 | C21 | H31 | 0.2° | 0.1° |
| C19 | C20 | C22 | C23 | 179.7° | 180.0° |
| C19 | C20 | C22 | C24 | 0.2° | 0.0° |
| H29 | C19 | C20 | C21 | 37.9° | 145.0° |
| H29 | C19 | C20 | C22 | 141.8° | 35.3° |
| H30 | C19 | C20 | C21 | 154.6° | 25.1° |
| H30 | C19 | C20 | C22 | 25.0° | 155.3° |
| C20 | C21 | N8 | H31 | 180.0° | 179.9° |
| C21 | C20 | C22 | C23 | 0.1° | 0.2° |
| C21 | C20 | C22 | C24 | 179.9° | 179.7° |
| C20 | C21 | N8 | C23 | 0.2° | 0.2° |
| C20 | C21 | N8 | H32 | 179.8° | 180.0° |
| C22 | C20 | C21 | N8 | 0.1° | 0.3° |
| C22 | C20 | C21 | H31 | 179.9° | 179.8° |
| C20 | C22 | C23 | C24 | 179.9° | 180.0° |
| C20 | C22 | C23 | N8 | 0.1° | 0.1° |
| C20 | C22 | C23 | C25 | 180.0° | 180.0° |
| C20 | C22 | C24 | C26 | 180.0° | 179.9° |
| C20 | C22 | C24 | H33 | 0.0° | 0.0° |
| C21 | N8 | C23 | C22 | 0.1° | 0.0° |
| C21 | N8 | C23 | H32 | 180.0° | 179.9° |
| C21 | N8 | C23 | C25 | 179.9° | 179.8° |
| H31 | C21 | N8 | C23 | 179.8° | 179.9° |
| H31 | C21 | N8 | H32 | 0.2° | 0.0° |
| C22 | C23 | N8 | C25 | 179.9° | 179.9° |
| C22 | C23 | N8 | H32 | 179.9° | 179.9° |
| C23 | C22 | C24 | C26 | 0.1° | 0.1° |
| C23 | C22 | C24 | H33 | 179.9° | 180.0° |
| C22 | C23 | C25 | C27 | 0.0° | 0.0° |
| C22 | C23 | C25 | H34 | 180.0° | 180.0° |
| C24 | C22 | C23 | N8 | 180.0° | 179.8° |
| C24 | C22 | C23 | C25 | 0.1° | 0.0° |
| C22 | C24 | C26 | H33 | 179.9° | 179.9° |
| C22 | C24 | C26 | C27 | 0.0° | 0.1° |
| C22 | C24 | C26 | H35 | 180.0° | 180.0° |
| N8 | C23 | C25 | C27 | 179.9° | 179.8° |
| N8 | C23 | C25 | H34 | 0.1° | 0.2° |
| H32 | N8 | C23 | C25 | 0.1° | 0.0° |
| C23 | C25 | C27 | H34 | 180.0° | 180.0° |
| C23 | C25 | C27 | C26 | 0.1° | 0.1° |
| C23 | C25 | C27 | H36 | 179.8° | 180.0° |
| C24 | C26 | C27 | C25 | 0.1° | 0.1° |
| C24 | C26 | C27 | H35 | 180.0° | 179.9° |
| C24 | C26 | C27 | H36 | 179.8° | 180.0° |
| H33 | C24 | C26 | C27 | 180.0° | 180.0° |
| H33 | C24 | C26 | H35 | 0.0° | 0.1° |
| C25 | C27 | C26 | H36 | 179.9° | 179.9° |
| C25 | C27 | C26 | H35 | 179.9° | 180.0° |
| H34 | C25 | C27 | C26 | 179.9° | 179.9° |
| H34 | C25 | C27 | H36 | 0.1° | 0.0° |
| H35 | C26 | C27 | H36 | 0.2° | 0.1° |
| C28 | N9 | C32 | C18 | 178.9° | 179.8° |
| N9 | C28 | C29 | C30 | 118.2° | 117.6° |
| N9 | C28 | C29 | H37 | 122.4° | 120.7° |
| N9 | C28 | C30 | H37 | 118.3° | 118.9° |
| N9 | C28 | C29 | O8 | 9.6° | 17.7° |
| N9 | C28 | C30 | C31 | 4.0° | 21.9° |
| N9 | C28 | C30 | H38 | 115.7° | 96.9° |
| N9 | C28 | C30 | H39 | 123.6° | 140.7° |
| C28 | N9 | C32 | C31 | 7.4° | 15.4° |
| C28 | N9 | C32 | H42 | 127.0° | 104.2° |
| C28 | N9 | C32 | H43 | 112.2° | 134.9° |
| N9 | C28 | C29 | N10 | 169.9° | 162.2° |
| C32 | N9 | C28 | C29 | 118.2° | 143.5° |
| C32 | N9 | C28 | C30 | 2.1° | 23.5° |
| C32 | N9 | C28 | H37 | 119.8° | 95.1° |
| N9 | C32 | C31 | C30 | 9.6° | 1.2° |
| N9 | C32 | C31 | H42 | 119.7° | 119.5° |
| N9 | C32 | C31 | H43 | 119.7° | 119.5° |
| N9 | C32 | C31 | H40 | 129.0° | 118.0° |
| N9 | C32 | C31 | H41 | 110.0° | 120.6° |
| N9 | C32 | H42 | H43 | 121.1° | 120.8° |
| C29 | C28 | C30 | H37 | 119.6° | 122.5° |
| C28 | C29 | O8 | N10 | 179.6° | 180.0° |
| C29 | C28 | C30 | C31 | 126.1° | 140.5° |
| C29 | C28 | C30 | H38 | 6.4° | 21.7° |
| C29 | C28 | C30 | H39 | 114.3° | 100.7° |
| C28 | C29 | N10 | C33 | 179.6° | 160.2° |
| C28 | C29 | N10 | H44 | 0.4° | 19.7° |
| C29 | C28 | N9 | C18 | 60.6° | 36.7° |
| C30 | C28 | C29 | O8 | 108.6° | 99.9° |
| C28 | C30 | C31 | H38 | 119.7° | 118.8° |
| C28 | C30 | C31 | H39 | 119.7° | 118.8° |
| C28 | C30 | H38 | H39 | 121.0° | 122.3° |
| C28 | C30 | C31 | C32 | 8.3° | 12.4° |
| C28 | C30 | C31 | H40 | 127.8° | 131.7° |
| C28 | C30 | C31 | H41 | 111.3° | 107.0° |
| C30 | C28 | N9 | C18 | 179.0° | 156.7° |
| C30 | C28 | C29 | N10 | 71.9° | 80.1° |
| H37 | C28 | C29 | O8 | 132.0° | 138.4° |
| H37 | C28 | C30 | C31 | 114.3° | 97.0° |
| H37 | C28 | C30 | H38 | 126.0° | 144.2° |
| H37 | C28 | C30 | H39 | 5.4° | 21.8° |
| H37 | C28 | N9 | C18 | 61.4° | 84.7° |
| H37 | C28 | C29 | N10 | 47.5° | 41.5° |
| O8 | C29 | N10 | C33 | 0.0° | 19.8° |
| O8 | C29 | N10 | H44 | 180.0° | 160.3° |
| C31 | C30 | H38 | H39 | 121.0° | 122.5° |
| C30 | C31 | C32 | H40 | 119.4° | 119.3° |
| C30 | C31 | C32 | H41 | 119.6° | 119.3° |
| C30 | C31 | H40 | H41 | 121.4° | 121.4° |
| C30 | C31 | C32 | H42 | 129.2° | 118.3° |
| C30 | C31 | C32 | H43 | 110.1° | 120.7° |
| H38 | C30 | C31 | C32 | 111.4° | 106.4° |
| H38 | C30 | C31 | H40 | 8.1° | 13.0° |
| H38 | C30 | C31 | H41 | 129.0° | 134.3° |
| H39 | C30 | C31 | C32 | 128.0° | 131.2° |
| H39 | C30 | C31 | H40 | 112.6° | 109.5° |
| H39 | C30 | C31 | H41 | 8.4° | 11.8° |
| C32 | C31 | H40 | H41 | 121.5° | 121.5° |
| C31 | C32 | H42 | H43 | 121.0° | 121.0° |
| C31 | C32 | N9 | C18 | 173.7° | 164.8° |
| H40 | C31 | C32 | H42 | 111.3° | 122.4° |
| H40 | C31 | C32 | H43 | 9.4° | 1.5° |
| H41 | C31 | C32 | H42 | 9.7° | 1.0° |
| H41 | C31 | C32 | H43 | 130.3° | 119.9° |
| H42 | C32 | N9 | C18 | 54.1° | 75.6° |
| H43 | C32 | N9 | C18 | 66.6° | 45.3° |
| C33 | N10 | H44 | C29 | 180.0° | 179.9° |
| N10 | C33 | C34 | C35 | 124.5° | 120.5° |
| N10 | C33 | C34 | H45 | 118.2° | 119.8° |
| N10 | C33 | C35 | H45 | 117.9° | 120.2° |
| N10 | C33 | C34 | O9 | 66.2° | 69.5° |
| N10 | C33 | C35 | S2 | 36.8° | 155.0° |
| N10 | C33 | C35 | H46 | 84.2° | 35.0° |
| N10 | C33 | C35 | H47 | 157.8° | 85.1° |
| N10 | C33 | C34 | N11 | 113.5° | 110.4° |
| H44 | N10 | C33 | C34 | 82.7° | 160.8° |
| H44 | N10 | C33 | C35 | 42.3° | 40.6° |
| H44 | N10 | C33 | H45 | 159.6° | 79.5° |
| C34 | C33 | C35 | H45 | 117.2° | 119.7° |
| C33 | C34 | O9 | N11 | 179.8° | 179.9° |
| C34 | C33 | C35 | S2 | 161.7° | 84.9° |
| C34 | C33 | C35 | H46 | 40.7° | 155.1° |
| C34 | C33 | C35 | H47 | 77.4° | 35.0° |
| C33 | C34 | N11 | H48 | 179.8° | 5.0° |
| C33 | C34 | N11 | H49 | 0.2° | 175.0° |
| C34 | C33 | N10 | C29 | 97.3° | 19.3° |
| C35 | C33 | C34 | O9 | 58.3° | 51.0° |
| C33 | C35 | S2 | H46 | 121.0° | 120.0° |
| C33 | C35 | S2 | H47 | 120.9° | 119.9° |
| C33 | C35 | H46 | H47 | 117.0° | 120.1° |
| C33 | C35 | S2 | S1 | 109.6° | 56.4° |
| C35 | C33 | N10 | C29 | 137.7° | 139.4° |
| C35 | C33 | C34 | N11 | 122.0° | 129.1° |
| H45 | C33 | C34 | O9 | 175.5° | 170.7° |
| H45 | C33 | C35 | S2 | 81.1° | 34.8° |
| H45 | C33 | C35 | H46 | 158.0° | 85.1° |
| H45 | C33 | C35 | H47 | 39.9° | 154.8° |
| H45 | C33 | N10 | C29 | 20.4° | 100.5° |
| H45 | C33 | C34 | N11 | 4.7° | 9.4° |
| O9 | C34 | N11 | H48 | 0.1° | 175.1° |
| O9 | C34 | N11 | H49 | 180.0° | 4.9° |
| S2 | C35 | H46 | H47 | 116.9° | 120.1° |
| H46 | C35 | S2 | S1 | 129.4° | 176.4° |
| H47 | C35 | S2 | S1 | 11.4° | 63.5° |
| H48 | N11 | H49 | C34 | 180.0° | 180.0° |
