PRD_002355
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 0.00Å | |
| N1 | H1 | sing | 1.01Å | 0.00Å | |
| N1 | H2 | sing | 1.01Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C1 | C3 | sing | 1.53Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | O1 | doub | 1.21Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | S1 | sing | 1.81Å | 0.00Å | |
| C4 | H6 | sing | 1.09Å | 0.00Å | |
| C4 | H7 | sing | 1.09Å | 0.00Å | |
| S1 | C5 | sing | 1.81Å | 0.00Å | |
| C5 | H8 | sing | 1.09Å | 0.00Å | |
| C5 | H9 | sing | 1.09Å | 0.00Å | |
| C5 | H10 | sing | 1.09Å | 0.00Å | |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | N3 | sing | 1.47Å | 1.45Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.37Å | 1.33Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | N4 | sing | 1.33Å | 1.36Å | |
| C11 | N5 | doub | 1.33Å | 1.32Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| N6 | C12 | sing | 1.46Å | 1.46Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.22Å | |
| C14 | O4 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| O4 | H27 | sing | 0.97Å | 0.95Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| N7 | C16 | sing | 1.47Å | 1.46Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.21Å | 1.23Å | |
| N8 | C18 | sing | 1.47Å | 1.45Å | |
| N8 | H34 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.21Å | 1.21Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | O7 | doub | 1.21Å | 1.23Å | |
| C21 | N9 | sing | 1.35Å | 1.34Å | |
| N9 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| N10 | C22 | sing | 1.46Å | 1.45Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | O8 | doub | 1.21Å | 1.23Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.51Å | 1.54Å | |
| O9 | C25 | doub | 1.21Å | 1.23Å | |
| C25 | N12 | sing | 1.35Å | 1.35Å | |
| N11 | C26 | sing | 1.47Å | 1.48Å | |
| N11 | H45 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | C27 | sing | 1.51Å | 1.51Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| O11 | C28 | doub | 1.21Å | 1.25Å | |
| C28 | O10 | sing | 1.34Å | 1.24Å | |
| O10 | H49 | sing | 0.97Å | 0.95Å | |
| N12 | H50 | sing | 0.97Å | 1.00Å | |
| P1 | O12 | doub | 1.48Å | 1.49Å | |
| P1 | O13 | sing | 1.61Å | 1.49Å | |
| P1 | O14 | sing | 1.61Å | 1.58Å | |
| O13 | H51 | sing | 0.97Å | 0.95Å | |
| O14 | C29 | sing | 1.43Å | 1.44Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | O15 | sing | 1.44Å | 1.44Å | |
| C30 | C31 | sing | 1.54Å | 1.51Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| O15 | C33 | sing | 1.44Å | 1.42Å | |
| C31 | O16 | sing | 1.43Å | 1.42Å | |
| C31 | C32 | sing | 1.55Å | 1.51Å | |
| C31 | H55 | sing | 1.09Å | 1.10Å | |
| O16 | H56 | sing | 0.97Å | 0.95Å | |
| C32 | O17 | sing | 1.43Å | 1.44Å | |
| C32 | C33 | sing | 1.55Å | 1.52Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| O17 | H58 | sing | 0.97Å | 0.95Å | |
| C33 | N13 | sing | 1.46Å | 1.48Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| N13 | C34 | sing | 1.36Å | 1.33Å | Aromatic |
| N13 | C38 | sing | 1.37Å | 1.33Å | Aromatic |
| C34 | N14 | doub | 1.30Å | 1.34Å | Aromatic |
| C34 | H60 | sing | 1.08Å | 1.08Å | |
| N14 | C35 | sing | 1.35Å | 1.34Å | Aromatic |
| C35 | C36 | sing | 1.41Å | 1.39Å | Aromatic |
| C35 | C38 | doub | 1.41Å | 1.38Å | Aromatic |
| C36 | N15 | sing | 1.38Å | 1.36Å | |
| C36 | N16 | doub | 1.33Å | 1.35Å | Aromatic |
| N15 | H61 | sing | 0.97Å | 1.00Å | |
| N15 | H62 | sing | 0.97Å | 1.00Å | |
| N16 | C37 | sing | 1.32Å | 1.35Å | Aromatic |
| C37 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
| C37 | H63 | sing | 1.08Å | 1.08Å | |
| N17 | C38 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.35Å | 52.19Å | |
| C7 | N6 | sing | 1.35Å | 1.33Å | |
| C13 | N7 | sing | 1.35Å | 1.33Å | |
| C17 | N8 | sing | 1.35Å | 1.33Å | |
| C19 | N10 | sing | 1.35Å | 1.33Å | |
| C23 | N11 | sing | 1.35Å | 1.34Å | |
| N12 | P1 | sing | 1.64Å | 1.71Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 90.0° | 111.0° |
| C1 | N1 | H2 | 90.0° | 111.0° |
| N1 | C1 | C2 | 90.0° | 109.4° |
| N1 | C1 | C3 | 90.0° | 109.5° |
| N1 | C1 | H3 | 90.0° | 109.4° |
| H1 | N1 | H2 | 90.0° | 111.0° |
| C2 | C1 | C3 | 90.0° | 109.5° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C1 | C2 | O1 | 90.0° | 120.0° |
| C1 | C2 | N2 | 90.0° | 120.0° |
| C3 | C1 | H3 | 90.0° | 109.5° |
| C1 | C3 | C4 | 90.0° | 109.5° |
| C1 | C3 | H4 | 90.0° | 109.5° |
| C1 | C3 | H5 | 90.0° | 109.5° |
| O1 | C2 | N2 | 90.0° | 120.0° |
| C4 | C3 | H4 | 90.0° | 109.5° |
| C4 | C3 | H5 | 90.0° | 109.5° |
| C3 | C4 | S1 | 90.0° | 109.4° |
| C3 | C4 | H6 | 90.0° | 109.5° |
| C3 | C4 | H7 | 90.0° | 109.5° |
| H4 | C3 | H5 | 90.0° | 109.5° |
| S1 | C4 | H6 | 90.0° | 109.5° |
| S1 | C4 | H7 | 90.0° | 109.5° |
| C4 | S1 | C5 | 90.0° | 103.0° |
| H6 | C4 | H7 | 90.0° | 109.5° |
| S1 | C5 | H8 | 90.0° | 109.5° |
| S1 | C5 | H9 | 90.0° | 109.5° |
| S1 | C5 | H10 | 90.0° | 109.5° |
| H8 | C5 | H9 | 90.0° | 109.4° |
| H8 | C5 | H10 | 90.0° | 109.4° |
| H9 | C5 | H10 | 90.0° | 109.4° |
| C6 | N2 | H11 | 128.1° | 120.0° |
| N2 | C6 | C7 | 108.8° | 109.5° |
| N2 | C6 | C8 | 113.0° | 109.5° |
| N2 | C6 | H12 | 109.4° | 109.4° |
| C6 | N2 | C2 | 103.7° | 120.1° |
| H11 | N2 | C2 | 128.1° | 120.0° |
| C7 | C6 | C8 | 108.2° | 109.5° |
| C7 | C6 | H12 | 108.8° | 109.4° |
| C6 | C7 | O2 | 118.9° | 120.0° |
| C6 | C7 | N6 | 118.4° | 120.0° |
| C8 | C6 | H12 | 108.4° | 109.5° |
| C6 | C8 | C9 | 113.1° | 109.5° |
| C6 | C8 | H13 | 108.6° | 109.5° |
| C6 | C8 | H14 | 108.5° | 109.4° |
| O2 | C7 | N6 | 122.7° | 120.0° |
| C9 | C8 | H13 | 108.5° | 109.5° |
| C9 | C8 | H14 | 108.5° | 109.5° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C8 | C9 | H15 | 109.1° | 109.5° |
| C8 | C9 | H16 | 109.1° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| C10 | C9 | H15 | 109.1° | 109.4° |
| C10 | C9 | H16 | 109.1° | 109.5° |
| C9 | C10 | N3 | 106.3° | 109.5° |
| C9 | C10 | H17 | 110.2° | 109.5° |
| C9 | C10 | H18 | 110.3° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| N3 | C10 | H17 | 110.3° | 109.4° |
| N3 | C10 | H18 | 110.2° | 109.5° |
| C10 | N3 | C11 | 126.9° | 120.0° |
| C10 | N3 | H19 | 116.5° | 119.9° |
| H17 | C10 | H18 | 109.5° | 109.4° |
| C11 | N3 | H19 | 116.6° | 120.0° |
| N3 | C11 | N4 | 123.8° | 120.0° |
| N3 | C11 | N5 | 117.6° | 120.0° |
| N4 | C11 | N5 | 118.6° | 120.0° |
| C11 | N4 | H20 | 120.0° | 120.1° |
| C11 | N4 | H21 | 120.0° | 120.0° |
| C11 | N5 | H22 | 120.0° | 120.0° |
| C11 | N5 | H23 | 120.0° | 120.0° |
| H20 | N4 | H21 | 120.0° | 120.0° |
| H22 | N5 | H23 | 120.0° | 120.0° |
| C12 | N6 | H24 | 119.9° | 120.0° |
| N6 | C12 | C13 | 111.0° | 109.5° |
| N6 | C12 | C14 | 112.4° | 109.5° |
| N6 | C12 | H25 | 108.6° | 109.5° |
| C12 | N6 | C7 | 120.3° | 120.0° |
| H24 | N6 | C7 | 119.9° | 120.0° |
| C13 | C12 | C14 | 109.0° | 109.5° |
| C13 | C12 | H25 | 108.0° | 109.5° |
| C12 | C13 | O3 | 121.0° | 120.0° |
| C12 | C13 | N7 | 115.4° | 120.0° |
| C14 | C12 | H25 | 107.7° | 109.5° |
| C12 | C14 | O4 | 110.9° | 109.4° |
| C12 | C14 | C15 | 112.2° | 109.5° |
| C12 | C14 | H26 | 107.7° | 109.5° |
| O3 | C13 | N7 | 123.6° | 120.0° |
| O4 | C14 | C15 | 109.2° | 109.4° |
| O4 | C14 | H26 | 109.0° | 109.5° |
| C14 | O4 | H27 | 109.5° | 114.0° |
| C15 | C14 | H26 | 107.8° | 109.5° |
| C14 | C15 | H28 | 109.5° | 109.5° |
| C14 | C15 | H29 | 109.5° | 109.5° |
| C14 | C15 | H30 | 109.5° | 109.4° |
| H28 | C15 | H29 | 109.4° | 109.5° |
| H28 | C15 | H30 | 109.5° | 109.4° |
| H29 | C15 | H30 | 109.5° | 109.5° |
| C16 | N7 | H31 | 114.9° | 119.9° |
| N7 | C16 | C17 | 118.4° | 109.5° |
| N7 | C16 | H32 | 107.2° | 109.5° |
| N7 | C16 | H33 | 107.2° | 109.4° |
| C16 | N7 | C13 | 130.1° | 120.0° |
| H31 | N7 | C13 | 114.9° | 120.1° |
| C17 | C16 | H32 | 107.2° | 109.5° |
| C17 | C16 | H33 | 107.2° | 109.5° |
| C16 | C17 | O5 | 125.3° | 120.0° |
| C16 | C17 | N8 | 109.9° | 120.0° |
| H32 | C16 | H33 | 109.5° | 109.5° |
| O5 | C17 | N8 | 124.8° | 120.0° |
| C18 | N8 | H34 | 116.2° | 120.0° |
| N8 | C18 | C19 | 109.4° | 109.4° |
| N8 | C18 | C20 | 101.2° | 109.5° |
| N8 | C18 | H35 | 112.0° | 109.4° |
| C18 | N8 | C17 | 127.6° | 120.0° |
| H34 | N8 | C17 | 116.2° | 120.0° |
| C19 | C18 | C20 | 112.0° | 109.5° |
| C19 | C18 | H35 | 111.1° | 109.5° |
| C18 | C19 | O6 | 121.5° | 120.0° |
| C18 | C19 | N10 | 116.4° | 120.0° |
| C20 | C18 | H35 | 110.7° | 109.5° |
| C18 | C20 | C21 | 109.1° | 109.5° |
| C18 | C20 | H36 | 109.6° | 109.4° |
| C18 | C20 | H37 | 109.6° | 109.4° |
| O6 | C19 | N10 | 122.0° | 120.0° |
| C21 | C20 | H36 | 109.6° | 109.5° |
| C21 | C20 | H37 | 109.5° | 109.5° |
| C20 | C21 | O7 | 121.1° | 120.0° |
| C20 | C21 | N9 | 117.2° | 120.0° |
| H36 | C20 | H37 | 109.4° | 109.5° |
| O7 | C21 | N9 | 121.7° | 119.9° |
| C21 | N9 | H38 | 120.0° | 120.0° |
| C21 | N9 | H39 | 120.0° | 120.1° |
| H38 | N9 | H39 | 120.0° | 120.0° |
| C22 | N10 | H40 | 121.4° | 120.0° |
| N10 | C22 | C23 | 114.9° | 109.5° |
| N10 | C22 | C24 | 106.6° | 109.5° |
| N10 | C22 | H41 | 109.5° | 109.5° |
| C22 | N10 | C19 | 117.1° | 120.0° |
| H40 | N10 | C19 | 121.4° | 120.0° |
| C23 | C22 | C24 | 108.3° | 109.5° |
| C23 | C22 | H41 | 108.7° | 109.4° |
| C22 | C23 | O8 | 122.1° | 120.0° |
| C22 | C23 | N11 | 113.7° | 120.0° |
| C24 | C22 | H41 | 108.5° | 109.5° |
| C22 | C24 | H42 | 109.5° | 109.5° |
| C22 | C24 | H43 | 109.5° | 109.5° |
| C22 | C24 | H44 | 109.5° | 109.5° |
| O8 | C23 | N11 | 124.2° | 120.0° |
| H42 | C24 | H43 | 109.5° | 109.5° |
| H42 | C24 | H44 | 109.4° | 109.4° |
| H43 | C24 | H44 | 109.4° | 109.4° |
| C26 | C25 | O9 | 120.7° | 120.0° |
| C26 | C25 | N12 | 114.6° | 120.0° |
| C25 | C26 | N11 | 101.1° | 109.4° |
| C25 | C26 | C27 | 114.5° | 109.5° |
| C25 | C26 | H46 | 109.9° | 109.5° |
| O9 | C25 | N12 | 124.7° | 120.0° |
| C25 | N12 | H50 | 118.3° | 120.0° |
| C25 | N12 | P1 | 123.3° | 120.0° |
| C26 | N11 | H45 | 117.9° | 119.9° |
| N11 | C26 | C27 | 109.9° | 109.5° |
| N11 | C26 | H46 | 110.8° | 109.4° |
| C26 | N11 | C23 | 124.3° | 120.0° |
| H45 | N11 | C23 | 117.8° | 120.0° |
| C27 | C26 | H46 | 110.3° | 109.5° |
| C26 | C27 | C28 | 111.2° | 109.5° |
| C26 | C27 | H47 | 109.0° | 109.5° |
| C26 | C27 | H48 | 109.0° | 109.5° |
| C28 | C27 | H47 | 109.1° | 109.4° |
| C28 | C27 | H48 | 109.0° | 109.5° |
| C27 | C28 | O11 | 118.2° | 120.0° |
| C27 | C28 | O10 | 117.9° | 120.0° |
| H47 | C27 | H48 | 109.5° | 109.4° |
| O11 | C28 | O10 | 124.0° | 120.0° |
| C28 | O10 | H49 | 109.5° | 117.0° |
| H50 | N12 | P1 | 118.4° | 120.1° |
| O12 | P1 | O13 | 120.0° | 109.5° |
| O12 | P1 | O14 | 111.1° | 109.4° |
| O12 | P1 | N12 | 112.4° | 109.5° |
| O13 | P1 | O14 | 106.4° | 109.5° |
| P1 | O13 | H51 | 109.5° | 114.0° |
| O13 | P1 | N12 | 103.4° | 109.5° |
| P1 | O14 | C29 | 119.2° | 123.0° |
| O14 | P1 | N12 | 101.7° | 109.5° |
| O14 | C29 | C30 | 107.9° | 109.5° |
| O14 | C29 | H52 | 109.8° | 109.5° |
| O14 | C29 | H53 | 109.8° | 109.4° |
| C30 | C29 | H52 | 109.9° | 109.5° |
| C30 | C29 | H53 | 109.9° | 109.4° |
| C29 | C30 | O15 | 112.0° | 109.8° |
| C29 | C30 | C31 | 113.5° | 109.9° |
| C29 | C30 | H54 | 109.3° | 109.9° |
| H52 | C29 | H53 | 109.5° | 109.4° |
| O15 | C30 | C31 | 102.3° | 107.3° |
| O15 | C30 | H54 | 110.4° | 109.8° |
| C30 | O15 | C33 | 109.4° | 106.9° |
| C31 | C30 | H54 | 109.3° | 110.1° |
| C30 | C31 | O16 | 113.2° | 110.5° |
| C30 | C31 | C32 | 100.8° | 104.2° |
| C30 | C31 | H55 | 108.7° | 110.5° |
| O15 | C33 | C32 | 106.2° | 103.5° |
| O15 | C33 | N13 | 108.6° | 110.6° |
| O15 | C33 | H59 | 108.3° | 110.6° |
| O16 | C31 | C32 | 115.1° | 110.5° |
| O16 | C31 | H55 | 109.9° | 110.4° |
| C31 | O16 | H56 | 109.5° | 114.0° |
| C32 | C31 | H55 | 108.7° | 110.6° |
| C31 | C32 | O17 | 111.5° | 110.9° |
| C31 | C32 | C33 | 99.9° | 102.1° |
| C31 | C32 | H57 | 112.1° | 110.9° |
| O17 | C32 | C33 | 107.1° | 110.9° |
| O17 | C32 | H57 | 113.3° | 110.8° |
| C32 | O17 | H58 | 109.5° | 114.0° |
| C33 | C32 | H57 | 112.1° | 111.0° |
| C32 | C33 | N13 | 118.7° | 110.6° |
| C32 | C33 | H59 | 107.2° | 110.6° |
| N13 | C33 | H59 | 107.6° | 110.7° |
| C33 | N13 | C34 | 126.0° | 126.2° |
| C33 | N13 | C38 | 125.9° | 126.3° |
| C34 | N13 | C38 | 108.0° | 107.5° |
| N13 | C34 | N14 | 109.5° | 109.9° |
| N13 | C34 | H60 | 125.2° | 125.0° |
| N13 | C38 | C35 | 107.7° | 106.0° |
| N13 | C38 | N17 | 130.2° | 134.9° |
| N14 | C34 | H60 | 125.3° | 125.0° |
| C34 | N14 | C35 | 107.7° | 109.5° |
| N14 | C35 | C36 | 134.3° | 134.7° |
| N14 | C35 | C38 | 107.1° | 107.2° |
| C36 | C35 | C38 | 118.6° | 118.2° |
| C35 | C36 | N15 | 120.0° | 120.8° |
| C35 | C36 | N16 | 118.0° | 118.4° |
| C35 | C38 | N17 | 122.1° | 119.1° |
| N15 | C36 | N16 | 122.0° | 120.7° |
| C36 | N15 | H61 | 109.5° | 120.0° |
| C36 | N15 | H62 | 109.5° | 120.1° |
| C36 | N16 | C37 | 121.7° | 121.2° |
| H61 | N15 | H62 | 109.5° | 119.9° |
| N16 | C37 | N17 | 121.6° | 122.5° |
| N16 | C37 | H63 | 119.2° | 118.7° |
| N17 | C37 | H63 | 119.2° | 118.8° |
| C37 | N17 | C38 | 117.9° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 90.0° | 124.0° |
| N1 | C1 | C2 | C3 | 90.0° | 120.0° |
| N1 | C1 | C2 | H3 | 90.0° | 120.0° |
| N1 | C1 | C3 | H3 | 90.0° | 120.0° |
| N1 | C1 | C2 | O1 | 90.0° | 20.0° |
| N1 | C1 | C3 | C4 | 90.0° | 65.0° |
| N1 | C1 | C3 | H4 | 90.0° | 175.0° |
| N1 | C1 | C3 | H5 | 90.0° | 55.0° |
| N1 | C1 | C2 | N2 | 90.0° | 160.0° |
| H1 | N1 | C1 | C2 | 90.0° | 60.0° |
| H1 | N1 | C1 | C3 | 90.0° | 60.0° |
| H1 | N1 | C1 | H3 | 90.0° | 180.0° |
| H2 | N1 | C1 | C2 | 90.0° | 64.0° |
| H2 | N1 | C1 | C3 | 90.0° | 176.0° |
| H2 | N1 | C1 | H3 | 90.0° | 56.0° |
| C2 | C1 | C3 | H3 | 90.0° | 120.1° |
| C1 | C2 | O1 | N2 | 90.0° | 180.0° |
| C2 | C1 | C3 | C4 | 90.0° | 175.0° |
| C2 | C1 | C3 | H4 | 90.0° | 55.1° |
| C2 | C1 | C3 | H5 | 90.0° | 65.0° |
| C1 | C2 | N2 | C6 | 90.0° | 180.0° |
| C1 | C2 | N2 | H11 | 90.0° | 0.0° |
| C3 | C1 | C2 | O1 | 90.0° | 99.9° |
| C1 | C3 | C4 | H4 | 90.0° | 120.0° |
| C1 | C3 | C4 | H5 | 90.0° | 120.0° |
| C1 | C3 | H4 | H5 | 90.0° | 120.0° |
| C1 | C3 | C4 | S1 | 90.0° | 180.0° |
| C1 | C3 | C4 | H6 | 90.0° | 60.0° |
| C1 | C3 | C4 | H7 | 90.0° | 60.0° |
| C3 | C1 | C2 | N2 | 90.0° | 80.0° |
| H3 | C1 | C2 | O1 | 90.0° | 140.0° |
| H3 | C1 | C3 | C4 | 90.0° | 54.9° |
| H3 | C1 | C3 | H4 | 90.0° | 65.0° |
| H3 | C1 | C3 | H5 | 90.0° | 174.9° |
| H3 | C1 | C2 | N2 | 90.0° | 40.0° |
| O1 | C2 | N2 | C6 | 90.0° | 0.0° |
| O1 | C2 | N2 | H11 | 90.0° | 180.0° |
| C4 | C3 | H4 | H5 | 90.0° | 120.0° |
| C3 | C4 | S1 | H6 | 90.0° | 120.0° |
| C3 | C4 | S1 | H7 | 90.0° | 120.0° |
| C3 | C4 | H6 | H7 | 90.0° | 120.0° |
| C3 | C4 | S1 | C5 | 90.0° | 180.0° |
| H4 | C3 | C4 | S1 | 90.0° | 60.0° |
| H4 | C3 | C4 | H6 | 90.0° | 180.0° |
| H4 | C3 | C4 | H7 | 90.0° | 60.0° |
| H5 | C3 | C4 | S1 | 90.0° | 60.0° |
| H5 | C3 | C4 | H6 | 90.0° | 60.0° |
| H5 | C3 | C4 | H7 | 90.0° | 180.0° |
| S1 | C4 | H6 | H7 | 90.0° | 120.0° |
| C4 | S1 | C5 | H8 | 90.0° | 180.0° |
| C4 | S1 | C5 | H9 | 90.0° | 60.0° |
| C4 | S1 | C5 | H10 | 90.0° | 60.0° |
| H6 | C4 | S1 | C5 | 90.0° | 60.0° |
| H7 | C4 | S1 | C5 | 90.0° | 60.0° |
| S1 | C5 | H8 | H9 | 90.0° | 120.1° |
| S1 | C5 | H8 | H10 | 90.0° | 120.1° |
| S1 | C5 | H9 | H10 | 90.0° | 120.0° |
| H8 | C5 | H9 | H10 | 90.0° | 119.9° |
| C6 | N2 | H11 | C2 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 123.2° | 120.0° |
| N2 | C6 | C7 | H12 | 119.2° | 119.9° |
| N2 | C6 | C8 | H12 | 121.5° | 120.0° |
| N2 | C6 | C7 | O2 | 27.4° | 0.0° |
| N2 | C6 | C8 | C9 | 49.5° | 65.0° |
| N2 | C6 | C8 | H13 | 71.1° | 55.0° |
| N2 | C6 | C8 | H14 | 170.0° | 175.0° |
| N2 | C6 | C7 | N6 | 153.3° | 180.0° |
| H11 | N2 | C6 | C7 | 160.2° | 25.0° |
| H11 | N2 | C6 | C8 | 79.5° | 95.0° |
| H11 | N2 | C6 | H12 | 41.4° | 145.0° |
| C7 | C6 | C8 | H12 | 117.9° | 120.0° |
| C6 | C7 | O2 | N6 | 179.3° | 180.0° |
| C7 | C6 | C8 | C9 | 170.1° | 175.0° |
| C7 | C6 | C8 | H13 | 49.5° | 65.0° |
| C7 | C6 | C8 | H14 | 69.4° | 55.0° |
| C6 | C7 | N6 | C12 | 179.3° | 180.0° |
| C6 | C7 | N6 | H24 | 0.8° | 0.1° |
| C7 | C6 | N2 | C2 | 19.8° | 155.0° |
| C8 | C6 | C7 | O2 | 95.8° | 120.0° |
| C6 | C8 | C9 | H13 | 120.6° | 120.0° |
| C6 | C8 | C9 | H14 | 120.5° | 120.0° |
| C6 | C8 | H13 | H14 | 118.3° | 120.0° |
| C6 | C8 | C9 | C10 | 151.4° | 180.0° |
| C6 | C8 | C9 | H15 | 88.4° | 60.0° |
| C6 | C8 | C9 | H16 | 31.2° | 60.0° |
| C8 | C6 | N2 | C2 | 100.5° | 85.0° |
| C8 | C6 | C7 | N6 | 83.5° | 60.0° |
| H12 | C6 | C7 | O2 | 146.6° | 120.0° |
| H12 | C6 | C8 | C9 | 72.0° | 55.0° |
| H12 | C6 | C8 | H13 | 167.4° | 175.0° |
| H12 | C6 | C8 | H14 | 48.5° | 65.0° |
| H12 | C6 | N2 | C2 | 138.6° | 35.0° |
| H12 | C6 | C7 | N6 | 34.0° | 60.1° |
| O2 | C7 | N6 | C12 | 0.0° | 0.0° |
| O2 | C7 | N6 | H24 | 179.9° | 180.0° |
| C9 | C8 | H13 | H14 | 118.3° | 120.0° |
| C8 | C9 | C10 | H15 | 120.2° | 120.0° |
| C8 | C9 | C10 | H16 | 120.2° | 120.0° |
| C8 | C9 | H15 | H16 | 119.3° | 120.1° |
| C8 | C9 | C10 | N3 | 80.6° | 180.0° |
| C8 | C9 | C10 | H17 | 159.9° | 60.0° |
| C8 | C9 | C10 | H18 | 39.0° | 60.0° |
| H13 | C8 | C9 | C10 | 30.8° | 60.0° |
| H13 | C8 | C9 | H15 | 151.1° | 180.0° |
| H13 | C8 | C9 | H16 | 89.4° | 60.0° |
| H14 | C8 | C9 | C10 | 88.0° | 60.0° |
| H14 | C8 | C9 | H15 | 32.2° | 59.9° |
| H14 | C8 | C9 | H16 | 151.7° | 180.0° |
| C10 | C9 | H15 | H16 | 119.3° | 120.0° |
| C9 | C10 | N3 | H17 | 119.5° | 120.0° |
| C9 | C10 | N3 | H18 | 119.5° | 120.1° |
| C9 | C10 | H17 | H18 | 121.5° | 120.0° |
| C9 | C10 | N3 | C11 | 172.2° | 180.0° |
| C9 | C10 | N3 | H19 | 7.8° | 0.1° |
| H15 | C9 | C10 | N3 | 39.7° | 60.0° |
| H15 | C9 | C10 | H17 | 79.8° | 180.0° |
| H15 | C9 | C10 | H18 | 159.2° | 60.0° |
| H16 | C9 | C10 | N3 | 159.2° | 60.0° |
| H16 | C9 | C10 | H17 | 39.7° | 60.0° |
| H16 | C9 | C10 | H18 | 81.3° | 180.0° |
| N3 | C10 | H17 | H18 | 121.4° | 120.0° |
| C10 | N3 | C11 | H19 | 180.0° | 180.0° |
| C10 | N3 | C11 | N4 | 0.7° | 0.0° |
| C10 | N3 | C11 | N5 | 179.7° | 180.0° |
| H17 | C10 | N3 | C11 | 68.3° | 60.0° |
| H17 | C10 | N3 | H19 | 111.7° | 120.0° |
| H18 | C10 | N3 | C11 | 52.7° | 59.9° |
| H18 | C10 | N3 | H19 | 127.3° | 120.0° |
| N3 | C11 | N4 | N5 | 179.6° | 180.0° |
| N3 | C11 | N4 | H20 | 179.6° | 0.0° |
| N3 | C11 | N4 | H21 | 0.4° | 179.9° |
| N3 | C11 | N5 | H22 | 179.6° | 180.0° |
| N3 | C11 | N5 | H23 | 0.4° | 0.0° |
| H19 | N3 | C11 | N4 | 179.3° | 180.0° |
| H19 | N3 | C11 | N5 | 0.3° | 0.0° |
| C11 | N4 | H20 | H21 | 180.0° | 179.9° |
| N4 | C11 | N5 | H22 | 0.0° | 0.0° |
| N4 | C11 | N5 | H23 | 180.0° | 180.0° |
| N5 | C11 | N4 | H20 | 0.0° | 179.9° |
| N5 | C11 | N4 | H21 | 180.0° | 0.0° |
| C11 | N5 | H22 | H23 | 180.0° | 180.0° |
| C12 | N6 | H24 | C7 | 180.0° | 180.0° |
| N6 | C12 | C13 | C14 | 124.3° | 120.0° |
| N6 | C12 | C13 | H25 | 118.9° | 120.0° |
| N6 | C12 | C14 | H25 | 119.6° | 120.0° |
| N6 | C12 | C13 | O3 | 152.6° | 0.0° |
| N6 | C12 | C14 | O4 | 31.6° | 65.0° |
| N6 | C12 | C14 | C15 | 90.8° | 55.0° |
| N6 | C12 | C14 | H26 | 150.8° | 175.0° |
| N6 | C12 | C13 | N7 | 27.1° | 180.0° |
| H24 | N6 | C12 | C13 | 104.7° | 25.0° |
| H24 | N6 | C12 | C14 | 17.7° | 95.0° |
| H24 | N6 | C12 | H25 | 136.7° | 145.0° |
| C13 | C12 | C14 | H25 | 116.9° | 120.0° |
| C12 | C13 | O3 | N7 | 179.7° | 180.0° |
| C13 | C12 | C14 | O4 | 91.9° | 55.0° |
| C13 | C12 | C14 | C15 | 145.7° | 175.0° |
| C13 | C12 | C14 | H26 | 27.3° | 65.0° |
| C12 | C13 | N7 | C16 | 178.0° | 180.0° |
| C12 | C13 | N7 | H31 | 2.0° | 0.1° |
| C13 | C12 | N6 | C7 | 75.3° | 155.0° |
| C14 | C12 | C13 | O3 | 83.1° | 120.0° |
| C12 | C14 | O4 | C15 | 124.1° | 120.0° |
| C12 | C14 | O4 | H26 | 118.4° | 120.0° |
| C12 | C14 | C15 | H26 | 118.4° | 120.0° |
| C12 | C14 | O4 | H27 | 180.0° | 180.0° |
| C12 | C14 | C15 | H28 | 180.0° | 59.9° |
| C12 | C14 | C15 | H29 | 60.0° | 180.0° |
| C12 | C14 | C15 | H30 | 60.0° | 60.0° |
| C14 | C12 | N6 | C7 | 162.3° | 84.9° |
| C14 | C12 | C13 | N7 | 97.2° | 60.0° |
| H25 | C12 | C13 | O3 | 33.7° | 120.0° |
| H25 | C12 | C14 | O4 | 151.2° | 175.0° |
| H25 | C12 | C14 | C15 | 28.8° | 65.0° |
| H25 | C12 | C14 | H26 | 89.6° | 55.0° |
| H25 | C12 | N6 | C7 | 43.2° | 35.0° |
| H25 | C12 | C13 | N7 | 146.1° | 60.0° |
| O3 | C13 | N7 | C16 | 2.2° | 0.0° |
| O3 | C13 | N7 | H31 | 177.8° | 180.0° |
| O4 | C14 | C15 | H26 | 118.2° | 120.0° |
| O4 | C14 | C15 | H28 | 56.7° | 60.0° |
| O4 | C14 | C15 | H29 | 176.6° | 60.1° |
| O4 | C14 | C15 | H30 | 63.4° | 179.9° |
| C15 | C14 | O4 | H27 | 55.8° | 60.0° |
| C14 | C15 | H28 | H29 | 120.0° | 120.1° |
| C14 | C15 | H28 | H30 | 120.0° | 119.9° |
| C14 | C15 | H29 | H30 | 120.0° | 120.0° |
| H26 | C14 | O4 | H27 | 61.6° | 60.0° |
| H26 | C14 | C15 | H28 | 61.6° | 180.0° |
| H26 | C14 | C15 | H29 | 58.4° | 59.9° |
| H26 | C14 | C15 | H30 | 178.4° | 60.0° |
| H28 | C15 | H29 | H30 | 120.0° | 120.0° |
| C16 | N7 | H31 | C13 | 180.0° | 179.9° |
| N7 | C16 | C17 | H32 | 121.3° | 120.0° |
| N7 | C16 | C17 | H33 | 121.3° | 120.0° |
| N7 | C16 | H32 | H33 | 116.0° | 120.0° |
| N7 | C16 | C17 | O5 | 16.8° | 0.1° |
| N7 | C16 | C17 | N8 | 164.3° | 180.0° |
| H31 | N7 | C16 | C17 | 113.3° | 0.1° |
| H31 | N7 | C16 | H32 | 125.4° | 120.0° |
| H31 | N7 | C16 | H33 | 8.0° | 120.1° |
| C17 | C16 | H32 | H33 | 115.9° | 120.0° |
| C16 | C17 | O5 | N8 | 178.8° | 179.9° |
| C16 | C17 | N8 | C18 | 179.9° | 175.1° |
| C16 | C17 | N8 | H34 | 0.1° | 4.8° |
| C17 | C16 | N7 | C13 | 66.7° | 180.0° |
| H32 | C16 | C17 | O5 | 138.1° | 120.0° |
| H32 | C16 | N7 | C13 | 54.6° | 59.9° |
| H32 | C16 | C17 | N8 | 43.0° | 60.0° |
| H33 | C16 | C17 | O5 | 104.5° | 120.0° |
| H33 | C16 | N7 | C13 | 172.1° | 60.0° |
| H33 | C16 | C17 | N8 | 74.5° | 60.0° |
| O5 | C17 | N8 | C18 | 1.0° | 4.9° |
| O5 | C17 | N8 | H34 | 179.0° | 175.1° |
| C18 | N8 | H34 | C17 | 180.0° | 180.0° |
| N8 | C18 | C19 | C20 | 111.4° | 120.0° |
| N8 | C18 | C19 | H35 | 124.2° | 119.9° |
| N8 | C18 | C20 | H35 | 118.9° | 119.9° |
| N8 | C18 | C19 | O6 | 159.4° | 0.0° |
| N8 | C18 | C20 | C21 | 23.4° | 65.3° |
| N8 | C18 | C20 | H36 | 96.6° | 54.6° |
| N8 | C18 | C20 | H37 | 143.4° | 174.7° |
| N8 | C18 | C19 | N10 | 22.1° | 180.0° |
| H34 | N8 | C18 | C19 | 71.8° | 98.4° |
| H34 | N8 | C18 | C20 | 46.6° | 21.6° |
| H34 | N8 | C18 | H35 | 164.6° | 141.6° |
| C19 | C18 | C20 | H35 | 124.6° | 120.1° |
| C18 | C19 | O6 | N10 | 178.3° | 180.0° |
| C19 | C18 | C20 | C21 | 139.9° | 174.7° |
| C19 | C18 | C20 | H36 | 19.9° | 65.4° |
| C19 | C18 | C20 | H37 | 100.2° | 54.7° |
| C18 | C19 | N10 | C22 | 178.6° | 180.0° |
| C18 | C19 | N10 | H40 | 1.4° | 0.1° |
| C19 | C18 | N8 | C17 | 108.2° | 81.5° |
| C20 | C18 | C19 | O6 | 48.0° | 120.0° |
| C18 | C20 | C21 | H36 | 120.0° | 120.0° |
| C18 | C20 | C21 | H37 | 120.0° | 120.0° |
| C18 | C20 | H36 | H37 | 120.2° | 120.0° |
| C18 | C20 | C21 | O7 | 106.6° | 5.5° |
| C18 | C20 | C21 | N9 | 73.0° | 174.5° |
| C20 | C18 | N8 | C17 | 133.4° | 158.4° |
| C20 | C18 | C19 | N10 | 133.5° | 60.0° |
| H35 | C18 | C19 | O6 | 76.4° | 120.0° |
| H35 | C18 | C20 | C21 | 95.5° | 54.6° |
| H35 | C18 | C20 | H36 | 144.5° | 174.6° |
| H35 | C18 | C20 | H37 | 24.4° | 65.4° |
| H35 | C18 | N8 | C17 | 15.4° | 38.4° |
| H35 | C18 | C19 | N10 | 102.0° | 60.1° |
| O6 | C19 | N10 | C22 | 3.0° | 0.0° |
| O6 | C19 | N10 | H40 | 177.0° | 180.0° |
| C21 | C20 | H36 | H37 | 120.1° | 120.1° |
| C20 | C21 | O7 | N9 | 179.6° | 180.0° |
| C20 | C21 | N9 | H38 | 179.6° | 0.0° |
| C20 | C21 | N9 | H39 | 0.4° | 180.0° |
| H36 | C20 | C21 | O7 | 13.3° | 125.5° |
| H36 | C20 | C21 | N9 | 167.0° | 54.5° |
| H37 | C20 | C21 | O7 | 133.4° | 114.5° |
| H37 | C20 | C21 | N9 | 47.0° | 65.6° |
| O7 | C21 | N9 | H38 | 0.0° | 180.0° |
| O7 | C21 | N9 | H39 | 180.0° | 0.0° |
| C21 | N9 | H38 | H39 | 180.0° | 180.0° |
| C22 | N10 | H40 | C19 | 180.0° | 179.9° |
| N10 | C22 | C23 | C24 | 119.1° | 120.0° |
| N10 | C22 | C23 | H41 | 123.1° | 120.0° |
| N10 | C22 | C24 | H41 | 117.9° | 120.0° |
| N10 | C22 | C23 | O8 | 21.6° | 0.1° |
| N10 | C22 | C24 | H42 | 180.0° | 180.0° |
| N10 | C22 | C24 | H43 | 60.0° | 60.0° |
| N10 | C22 | C24 | H44 | 60.0° | 60.0° |
| N10 | C22 | C23 | N11 | 157.9° | 180.0° |
| H40 | N10 | C22 | C23 | 103.7° | 25.1° |
| H40 | N10 | C22 | C24 | 16.3° | 95.0° |
| H40 | N10 | C22 | H41 | 133.6° | 145.0° |
| C23 | C22 | C24 | H41 | 117.9° | 120.0° |
| C22 | C23 | O8 | N11 | 179.5° | 179.9° |
| C23 | C22 | C24 | H42 | 55.8° | 60.0° |
| C23 | C22 | C24 | H43 | 175.8° | 180.0° |
| C23 | C22 | C24 | H44 | 64.2° | 60.0° |
| C22 | C23 | N11 | C26 | 172.6° | 175.2° |
| C22 | C23 | N11 | H45 | 7.3° | 4.8° |
| C23 | C22 | N10 | C19 | 76.3° | 155.0° |
| C24 | C22 | C23 | O8 | 97.5° | 120.0° |
| C22 | C24 | H42 | H43 | 120.0° | 120.0° |
| C22 | C24 | H42 | H44 | 120.0° | 120.0° |
| C22 | C24 | H43 | H44 | 120.0° | 120.0° |
| C24 | C22 | N10 | C19 | 163.7° | 85.0° |
| C24 | C22 | C23 | N11 | 83.0° | 60.0° |
| H41 | C22 | C23 | O8 | 144.8° | 120.0° |
| H41 | C22 | C24 | H42 | 62.1° | 60.0° |
| H41 | C22 | C24 | H43 | 57.9° | 60.1° |
| H41 | C22 | C24 | H44 | 177.9° | 180.0° |
| H41 | C22 | N10 | C19 | 46.5° | 35.1° |
| H41 | C22 | C23 | N11 | 34.8° | 60.0° |
| O8 | C23 | N11 | C26 | 7.8° | 4.9° |
| O8 | C23 | N11 | H45 | 172.2° | 175.2° |
| H42 | C24 | H43 | H44 | 119.9° | 120.0° |
| C26 | C25 | O9 | N12 | 176.4° | 180.0° |
| C25 | C26 | N11 | C27 | 121.4° | 120.0° |
| C25 | C26 | N11 | H46 | 116.5° | 120.0° |
| C25 | C26 | N11 | H45 | 71.8° | 66.6° |
| C25 | C26 | C27 | H46 | 124.6° | 120.0° |
| C25 | C26 | C27 | C28 | 176.5° | 174.1° |
| C25 | C26 | C27 | H47 | 56.2° | 65.9° |
| C25 | C26 | C27 | H48 | 63.2° | 54.1° |
| C26 | C25 | N12 | H50 | 10.7° | 0.0° |
| C25 | C26 | N11 | C23 | 108.2° | 113.4° |
| C26 | C25 | N12 | P1 | 169.3° | 180.0° |
| O9 | C25 | C26 | N11 | 85.7° | 0.0° |
| O9 | C25 | C26 | C27 | 32.4° | 120.0° |
| O9 | C25 | C26 | H46 | 157.2° | 120.0° |
| O9 | C25 | N12 | H50 | 172.7° | 180.0° |
| O9 | C25 | N12 | P1 | 7.3° | 0.0° |
| N12 | C25 | C26 | N11 | 91.0° | 180.0° |
| N12 | C25 | C26 | C27 | 150.9° | 60.0° |
| N12 | C25 | C26 | H46 | 26.1° | 60.0° |
| C25 | N12 | H50 | P1 | 180.0° | 180.0° |
| C25 | N12 | P1 | O12 | 47.6° | 180.0° |
| C25 | N12 | P1 | O13 | 83.2° | 60.0° |
| C25 | N12 | P1 | O14 | 166.5° | 60.0° |
| C26 | N11 | H45 | C23 | 180.0° | 180.0° |
| N11 | C26 | C27 | H46 | 122.4° | 120.0° |
| N11 | C26 | C27 | C28 | 63.5° | 65.9° |
| N11 | C26 | C27 | H47 | 56.8° | 54.1° |
| N11 | C26 | C27 | H48 | 176.2° | 174.1° |
| H45 | N11 | C26 | C27 | 49.6° | 53.4° |
| H45 | N11 | C26 | H46 | 171.7° | 173.4° |
| C26 | C27 | C28 | H47 | 120.3° | 120.0° |
| C26 | C27 | C28 | H48 | 120.2° | 120.1° |
| C26 | C27 | H47 | H48 | 119.2° | 120.0° |
| C26 | C27 | C28 | O11 | 127.8° | 4.4° |
| C26 | C27 | C28 | O10 | 51.6° | 175.6° |
| C27 | C26 | N11 | C23 | 130.4° | 126.5° |
| H46 | C26 | C27 | C28 | 58.8° | 54.1° |
| H46 | C26 | C27 | H47 | 179.1° | 174.1° |
| H46 | C26 | C27 | H48 | 61.4° | 66.0° |
| H46 | C26 | N11 | C23 | 8.3° | 6.5° |
| C28 | C27 | H47 | H48 | 119.2° | 120.0° |
| C27 | C28 | O11 | O10 | 179.4° | 180.0° |
| C27 | C28 | O10 | H49 | 179.4° | 180.0° |
| H47 | C27 | C28 | O11 | 7.5° | 115.6° |
| H47 | C27 | C28 | O10 | 171.9° | 64.3° |
| H48 | C27 | C28 | O11 | 112.0° | 124.4° |
| H48 | C27 | C28 | O10 | 68.6° | 55.6° |
| O11 | C28 | O10 | H49 | 0.0° | 0.0° |
| H50 | N12 | P1 | O12 | 132.4° | 0.0° |
| H50 | N12 | P1 | O13 | 96.8° | 120.0° |
| H50 | N12 | P1 | O14 | 13.5° | 120.0° |
| O12 | P1 | O13 | O14 | 127.1° | 120.0° |
| O12 | P1 | O13 | N12 | 126.1° | 120.0° |
| O12 | P1 | O14 | N12 | 119.8° | 120.0° |
| O12 | P1 | O13 | H51 | 0.0° | 180.0° |
| O12 | P1 | O14 | C29 | 33.6° | 45.0° |
| O13 | P1 | O14 | N12 | 108.0° | 120.0° |
| O13 | P1 | O14 | C29 | 165.9° | 165.0° |
| O14 | P1 | O13 | H51 | 127.2° | 60.0° |
| P1 | O14 | C29 | C30 | 179.9° | 180.0° |
| P1 | O14 | C29 | H52 | 60.2° | 59.9° |
| P1 | O14 | C29 | H53 | 60.3° | 60.0° |
| H51 | O13 | P1 | N12 | 126.1° | 60.1° |
| O14 | C29 | C30 | H52 | 119.7° | 120.1° |
| O14 | C29 | C30 | H53 | 119.7° | 120.0° |
| O14 | C29 | H52 | H53 | 120.7° | 120.0° |
| O14 | C29 | C30 | O15 | 61.2° | 66.5° |
| O14 | C29 | C30 | C31 | 53.9° | 175.7° |
| O14 | C29 | C30 | H54 | 176.2° | 54.5° |
| C29 | O14 | P1 | N12 | 86.1° | 74.9° |
| C30 | C29 | H52 | H53 | 120.7° | 120.0° |
| C29 | C30 | O15 | C31 | 121.8° | 119.4° |
| C29 | C30 | O15 | H54 | 121.9° | 120.9° |
| C29 | C30 | C31 | H54 | 122.2° | 121.1° |
| C29 | C30 | O15 | C33 | 146.3° | 145.9° |
| C29 | C30 | C31 | O16 | 72.9° | 119.9° |
| C29 | C30 | C31 | C32 | 163.6° | 121.4° |
| C29 | C30 | C31 | H55 | 49.5° | 2.6° |
| H52 | C29 | C30 | O15 | 179.0° | 53.6° |
| H52 | C29 | C30 | C31 | 65.8° | 64.2° |
| H52 | C29 | C30 | H54 | 56.5° | 174.5° |
| H53 | C29 | C30 | O15 | 58.5° | 173.6° |
| H53 | C29 | C30 | C31 | 173.7° | 55.8° |
| H53 | C29 | C30 | H54 | 64.1° | 65.5° |
| O15 | C30 | C31 | H54 | 117.0° | 119.5° |
| O15 | C30 | C31 | O16 | 166.3° | 120.7° |
| O15 | C30 | C31 | C32 | 42.8° | 2.0° |
| O15 | C30 | C31 | H55 | 71.3° | 116.8° |
| C30 | O15 | C33 | C32 | 3.7° | 40.1° |
| C30 | O15 | C33 | N13 | 124.9° | 158.6° |
| C30 | O15 | C33 | H59 | 118.5° | 78.4° |
| C31 | C30 | O15 | C33 | 24.5° | 26.5° |
| C30 | C31 | O16 | C32 | 115.2° | 114.8° |
| C30 | C31 | O16 | H55 | 121.7° | 122.5° |
| C30 | C31 | C32 | H55 | 114.1° | 118.7° |
| C30 | C31 | O16 | H56 | 180.0° | 180.0° |
| C30 | C31 | C32 | O17 | 68.9° | 139.1° |
| C30 | C31 | C32 | C33 | 44.0° | 20.9° |
| C30 | C31 | C32 | H57 | 162.9° | 97.4° |
| H54 | C30 | O15 | C33 | 91.8° | 93.1° |
| H54 | C30 | C31 | O16 | 49.3° | 1.3° |
| H54 | C30 | C31 | C32 | 74.1° | 117.5° |
| H54 | C30 | C31 | H55 | 171.7° | 123.7° |
| O15 | C33 | C32 | C31 | 30.2° | 37.0° |
| O15 | C33 | C32 | O17 | 86.0° | 155.2° |
| O15 | C33 | C32 | N13 | 122.5° | 118.5° |
| O15 | C33 | C32 | H59 | 115.6° | 118.5° |
| O15 | C33 | C32 | H57 | 149.1° | 81.2° |
| O15 | C33 | N13 | H59 | 117.0° | 122.9° |
| O15 | C33 | N13 | C34 | 14.2° | 23.6° |
| O15 | C33 | N13 | C38 | 161.3° | 156.7° |
| O16 | C31 | C32 | H55 | 123.7° | 122.6° |
| O16 | C31 | C32 | O17 | 53.2° | 20.4° |
| O16 | C31 | C32 | C33 | 166.2° | 97.8° |
| O16 | C31 | C32 | H57 | 75.0° | 143.9° |
| C32 | C31 | O16 | H56 | 64.9° | 65.2° |
| C31 | C32 | O17 | C33 | 108.3° | 112.7° |
| C31 | C32 | O17 | H57 | 127.6° | 123.6° |
| C31 | C32 | C33 | H57 | 118.9° | 118.2° |
| C31 | C32 | O17 | H58 | 180.0° | 61.5° |
| C31 | C32 | C33 | N13 | 92.2° | 155.6° |
| C31 | C32 | C33 | H59 | 145.8° | 81.4° |
| H55 | C31 | O16 | H56 | 58.3° | 57.5° |
| H55 | C31 | C32 | O17 | 177.0° | 102.2° |
| H55 | C31 | C32 | C33 | 70.1° | 139.6° |
| H55 | C31 | C32 | H57 | 48.8° | 21.4° |
| O17 | C32 | C33 | H57 | 124.8° | 123.6° |
| O17 | C32 | C33 | N13 | 151.5° | 86.3° |
| O17 | C32 | C33 | H59 | 29.6° | 36.7° |
| C33 | C32 | O17 | H58 | 71.7° | 174.2° |
| C32 | C33 | N13 | H59 | 121.7° | 123.0° |
| C32 | C33 | N13 | C34 | 107.1° | 90.5° |
| C32 | C33 | N13 | C38 | 77.5° | 89.1° |
| H57 | C32 | O17 | H58 | 52.4° | 62.1° |
| H57 | C32 | C33 | N13 | 26.7° | 37.3° |
| H57 | C32 | C33 | H59 | 95.3° | 160.3° |
| C33 | N13 | C34 | C38 | 176.1° | 179.7° |
| C33 | N13 | C34 | N14 | 175.8° | 179.9° |
| C33 | N13 | C34 | H60 | 4.2° | 0.1° |
| C33 | N13 | C38 | C35 | 176.3° | 179.9° |
| C33 | N13 | C38 | N17 | 4.2° | 0.9° |
| H59 | C33 | N13 | C34 | 131.2° | 146.6° |
| H59 | C33 | N13 | C38 | 44.3° | 33.8° |
| N13 | C34 | N14 | H60 | 180.0° | 180.0° |
| N13 | C34 | N14 | C35 | 0.7° | 0.0° |
| C34 | N13 | C38 | C35 | 0.1° | 0.4° |
| C34 | N13 | C38 | N17 | 179.6° | 179.5° |
| C38 | N13 | C34 | N14 | 0.4° | 0.3° |
| C38 | N13 | C34 | H60 | 179.6° | 179.8° |
| N13 | C38 | C35 | N14 | 0.5° | 0.5° |
| N13 | C38 | C35 | C36 | 180.0° | 179.8° |
| N13 | C38 | C35 | N17 | 179.6° | 179.2° |
| N13 | C38 | N17 | C37 | 179.2° | 179.5° |
| C34 | N14 | C35 | C36 | 179.9° | 179.9° |
| C34 | N14 | C35 | C38 | 0.8° | 0.3° |
| H60 | C34 | N14 | C35 | 179.3° | 179.9° |
| N14 | C35 | C36 | C38 | 179.2° | 179.6° |
| N14 | C35 | C36 | N15 | 0.2° | 0.1° |
| N14 | C35 | C36 | N16 | 179.8° | 179.9° |
| N14 | C35 | C38 | N17 | 179.9° | 179.7° |
| C35 | C36 | N15 | N16 | 180.0° | 180.0° |
| C35 | C36 | N15 | H61 | 180.0° | 0.0° |
| C35 | C36 | N15 | H62 | 60.0° | 180.0° |
| C35 | C36 | N16 | C37 | 1.5° | 0.0° |
| C36 | C35 | C38 | N17 | 0.5° | 0.6° |
| C38 | C35 | C36 | N15 | 179.5° | 179.7° |
| C38 | C35 | C36 | N16 | 0.5° | 0.3° |
| C35 | C38 | N17 | C37 | 1.4° | 0.6° |
| C36 | N15 | H61 | H62 | 120.0° | 180.0° |
| N15 | C36 | N16 | C37 | 178.5° | 180.0° |
| N16 | C36 | N15 | H61 | 0.0° | 180.0° |
| N16 | C36 | N15 | H62 | 120.0° | 0.0° |
| C36 | N16 | C37 | N17 | 2.5° | 0.0° |
| C36 | N16 | C37 | H63 | 177.4° | 180.0° |
| N16 | C37 | N17 | H63 | 180.0° | 179.9° |
| N16 | C37 | N17 | C38 | 2.4° | 0.3° |
| H63 | C37 | N17 | C38 | 177.6° | 179.6° |
