PRD_002103
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.25Å | |
| C5 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C6 | sing | 1.46Å | 1.42Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.20Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.50Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C11 | sing | 1.53Å | 1.50Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.46Å | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.67Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| N4 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C24 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | O6 | sing | 1.43Å | 1.43Å | |
| C25 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C26 | sing | 1.47Å | 1.51Å | |
| C26 | C30 | sing | 1.51Å | 1.54Å | |
| C26 | C27 | sing | 1.53Å | 1.57Å | |
| C27 | C28 | sing | 1.53Å | 1.57Å | |
| C28 | C29 | sing | 1.53Å | 1.60Å | |
| C30 | O7 | doub | 1.21Å | 1.25Å | |
| C30 | O8 | sing | 1.34Å | 1.23Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| O6 | H39 | sing | 0.97Å | 0.95Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| N5 | H42 | sing | 1.01Å | 1.00Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| O8 | H51 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | N3 | sing | 1.35Å | 1.31Å | |
| C13 | N4 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 110.9° |
| N1 | C1 | C2 | 111.2° | 109.5° |
| N1 | C1 | C3 | 110.5° | 109.4° |
| N1 | C1 | H3 | 108.9° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 110.1° | 109.5° |
| C2 | C1 | H3 | 108.0° | 109.5° |
| C1 | C2 | O1 | 120.8° | 120.0° |
| C1 | C2 | N2 | 116.2° | 120.0° |
| C3 | C1 | H3 | 108.0° | 109.5° |
| C1 | C3 | C4 | 114.1° | 109.4° |
| C1 | C3 | H4 | 108.3° | 109.5° |
| C1 | C3 | H5 | 108.3° | 109.4° |
| O1 | C2 | N2 | 123.0° | 120.0° |
| C4 | C3 | H4 | 108.3° | 109.5° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C3 | C4 | C5 | 112.6° | 109.4° |
| C3 | C4 | H6 | 108.7° | 109.5° |
| C3 | C4 | H7 | 108.7° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| C5 | C4 | H6 | 108.7° | 109.5° |
| C5 | C4 | H7 | 108.7° | 109.5° |
| C4 | C5 | O2 | 118.4° | 120.0° |
| C4 | C5 | O3 | 118.5° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| O2 | C5 | O3 | 123.1° | 120.0° |
| C5 | O3 | H8 | 109.5° | 117.0° |
| C6 | N2 | H9 | 119.1° | 120.0° |
| N2 | C6 | C7 | 110.4° | 109.5° |
| N2 | C6 | C8 | 109.5° | 109.5° |
| N2 | C6 | H10 | 109.3° | 109.5° |
| C6 | N2 | C2 | 121.7° | 120.1° |
| H9 | N2 | C2 | 119.2° | 120.0° |
| C7 | C6 | C8 | 111.5° | 109.5° |
| C7 | C6 | H10 | 108.0° | 109.5° |
| C6 | C7 | O4 | 121.3° | 120.0° |
| C6 | C7 | N3 | 115.2° | 120.0° |
| C8 | C6 | H10 | 108.0° | 109.5° |
| C6 | C8 | C9 | 109.8° | 109.4° |
| C6 | C8 | C10 | 110.8° | 109.5° |
| C6 | C8 | H11 | 109.9° | 109.5° |
| O4 | C7 | N3 | 123.4° | 120.0° |
| C9 | C8 | C10 | 106.0° | 109.5° |
| C9 | C8 | H11 | 110.1° | 109.5° |
| C8 | C9 | C11 | 113.1° | 109.4° |
| C8 | C9 | H12 | 108.6° | 109.5° |
| C8 | C9 | H13 | 108.6° | 109.5° |
| C10 | C8 | H11 | 110.2° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.4° | 109.5° |
| C8 | C10 | H16 | 109.5° | 109.5° |
| C11 | C9 | H12 | 108.5° | 109.4° |
| C11 | C9 | H13 | 108.5° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.4° |
| C9 | C11 | H18 | 109.5° | 109.4° |
| C9 | C11 | H19 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.4° | 109.6° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H17 | C11 | H18 | 109.4° | 109.4° |
| H17 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.6° |
| C12 | N3 | H20 | 116.7° | 120.0° |
| N3 | C12 | C13 | 105.8° | 109.5° |
| N3 | C12 | C14 | 112.5° | 109.5° |
| N3 | C12 | H21 | 110.8° | 109.5° |
| C12 | N3 | C7 | 126.5° | 120.0° |
| H20 | N3 | C7 | 116.7° | 120.0° |
| C13 | C12 | C14 | 108.4° | 109.5° |
| C13 | C12 | H21 | 109.6° | 109.5° |
| C12 | C13 | O5 | 121.6° | 120.0° |
| C12 | C13 | N4 | 114.1° | 120.0° |
| C14 | C12 | H21 | 109.7° | 109.4° |
| C12 | C14 | C15 | 111.3° | 109.5° |
| C12 | C14 | H22 | 109.0° | 109.5° |
| C12 | C14 | H23 | 109.0° | 109.5° |
| O5 | C13 | N4 | 124.3° | 120.0° |
| C15 | C14 | H22 | 109.0° | 109.4° |
| C15 | C14 | H23 | 109.0° | 109.5° |
| C14 | C15 | C16 | 127.0° | 125.2° |
| C14 | C15 | S1 | 122.5° | 125.2° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| C16 | C15 | S1 | 110.5° | 109.6° |
| C15 | C16 | C17 | 113.1° | 114.9° |
| C15 | C16 | H24 | 123.5° | 122.6° |
| C15 | S1 | C18 | 93.3° | 91.0° |
| C17 | C16 | H24 | 123.4° | 122.5° |
| C16 | C17 | C18 | 115.8° | 114.9° |
| C16 | C17 | H25 | 122.1° | 122.5° |
| C18 | C17 | H25 | 122.1° | 122.5° |
| C17 | C18 | S1 | 107.4° | 109.6° |
| C17 | C18 | H26 | 126.3° | 125.2° |
| S1 | C18 | H26 | 126.3° | 125.2° |
| N4 | C19 | C24 | 109.2° | 109.5° |
| N4 | C19 | C20 | 103.6° | 109.5° |
| C19 | N4 | H27 | 118.4° | 120.0° |
| N4 | C19 | H28 | 111.8° | 109.5° |
| C19 | N4 | C13 | 123.3° | 120.0° |
| C24 | C19 | C20 | 110.5° | 109.5° |
| C19 | C24 | C25 | 110.0° | 109.5° |
| C19 | C24 | O6 | 110.8° | 109.5° |
| C24 | C19 | H28 | 110.5° | 109.4° |
| C19 | C24 | H38 | 107.8° | 109.5° |
| C19 | C20 | C21 | 112.8° | 109.5° |
| C20 | C19 | H28 | 110.9° | 109.5° |
| C19 | C20 | H29 | 108.6° | 109.4° |
| C19 | C20 | H30 | 108.6° | 109.4° |
| C20 | C21 | C23 | 116.1° | 109.5° |
| C20 | C21 | C22 | 105.3° | 109.4° |
| C21 | C20 | H29 | 108.6° | 109.5° |
| C21 | C20 | H30 | 108.6° | 109.5° |
| C20 | C21 | H31 | 108.7° | 109.5° |
| C23 | C21 | C22 | 108.8° | 109.5° |
| C23 | C21 | H31 | 108.7° | 109.5° |
| C21 | C23 | H35 | 109.5° | 109.4° |
| C21 | C23 | H36 | 109.5° | 109.5° |
| C21 | C23 | H37 | 109.5° | 109.4° |
| C22 | C21 | H31 | 109.0° | 109.5° |
| C21 | C22 | H32 | 109.5° | 109.5° |
| C21 | C22 | H33 | 109.5° | 109.5° |
| C21 | C22 | H34 | 109.5° | 109.5° |
| C25 | C24 | O6 | 110.8° | 109.5° |
| C24 | C25 | N5 | 116.0° | 109.4° |
| C25 | C24 | H38 | 108.0° | 109.5° |
| C24 | C25 | H40 | 107.8° | 109.4° |
| C24 | C25 | H41 | 107.8° | 109.5° |
| O6 | C24 | H38 | 109.3° | 109.4° |
| C24 | O6 | H39 | 109.5° | 114.0° |
| C25 | N5 | C26 | 108.3° | 111.0° |
| N5 | C25 | H40 | 107.8° | 109.4° |
| N5 | C25 | H41 | 107.8° | 109.5° |
| C25 | N5 | H42 | 109.8° | 111.0° |
| N5 | C26 | C30 | 106.2° | 109.5° |
| N5 | C26 | C27 | 118.0° | 109.5° |
| C26 | N5 | H42 | 109.8° | 111.0° |
| N5 | C26 | H43 | 106.8° | 109.5° |
| C30 | C26 | C27 | 112.6° | 109.4° |
| C26 | C30 | O7 | 118.8° | 120.0° |
| C26 | C30 | O8 | 116.5° | 120.0° |
| C30 | C26 | H43 | 106.4° | 109.5° |
| C26 | C27 | C28 | 114.4° | 109.4° |
| C27 | C26 | H43 | 106.1° | 109.4° |
| C26 | C27 | H44 | 108.2° | 109.5° |
| C26 | C27 | H45 | 108.2° | 109.5° |
| C27 | C28 | C29 | 113.2° | 109.4° |
| C28 | C27 | H44 | 108.2° | 109.5° |
| C28 | C27 | H45 | 108.2° | 109.5° |
| C27 | C28 | H46 | 108.5° | 109.5° |
| C27 | C28 | H47 | 108.5° | 109.5° |
| C29 | C28 | H46 | 108.5° | 109.5° |
| C29 | C28 | H47 | 108.5° | 109.4° |
| C28 | C29 | H48 | 109.5° | 109.5° |
| C28 | C29 | H49 | 109.5° | 109.5° |
| C28 | C29 | H50 | 109.5° | 109.5° |
| O7 | C30 | O8 | 124.6° | 120.0° |
| C30 | O8 | H51 | 109.5° | 116.9° |
| H27 | N4 | C13 | 118.3° | 120.1° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H32 | C22 | H33 | 109.5° | 109.4° |
| H32 | C22 | H34 | 109.4° | 109.5° |
| H33 | C22 | H34 | 109.5° | 109.5° |
| H35 | C23 | H36 | 109.5° | 109.5° |
| H35 | C23 | H37 | 109.5° | 109.5° |
| H36 | C23 | H37 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.5° | 109.5° |
| H44 | C27 | H45 | 109.5° | 109.6° |
| H46 | C28 | H47 | 109.5° | 109.5° |
| H48 | C29 | H49 | 109.5° | 109.6° |
| H48 | C29 | H50 | 109.4° | 109.4° |
| H49 | C29 | H50 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 122.8° | 120.0° |
| N1 | C1 | C2 | H3 | 119.5° | 120.0° |
| N1 | C1 | C3 | H3 | 119.0° | 120.0° |
| N1 | C1 | C2 | O1 | 45.6° | 20.0° |
| N1 | C1 | C3 | C4 | 149.8° | 65.1° |
| N1 | C1 | C3 | H4 | 29.1° | 55.0° |
| N1 | C1 | C3 | H5 | 89.5° | 175.0° |
| N1 | C1 | C2 | N2 | 134.4° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 57.4° | 59.9° |
| H1 | N1 | C1 | H3 | 61.1° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.1° |
| H2 | N1 | C1 | C3 | 177.4° | 64.0° |
| H2 | N1 | C1 | H3 | 59.0° | 56.0° |
| C2 | C1 | C3 | H3 | 117.7° | 120.0° |
| C1 | C2 | O1 | N2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C4 | 87.0° | 175.0° |
| C2 | C1 | C3 | H4 | 152.3° | 65.0° |
| C2 | C1 | C3 | H5 | 33.7° | 55.0° |
| C1 | C2 | N2 | C6 | 180.0° | 180.0° |
| C1 | C2 | N2 | H9 | 0.0° | 0.0° |
| C3 | C1 | C2 | O1 | 77.2° | 100.0° |
| C1 | C3 | C4 | H4 | 120.7° | 120.0° |
| C1 | C3 | C4 | H5 | 120.7° | 119.9° |
| C1 | C3 | H4 | H5 | 117.9° | 120.0° |
| C1 | C3 | C4 | C5 | 175.4° | 180.0° |
| C1 | C3 | C4 | H6 | 55.0° | 60.0° |
| C1 | C3 | C4 | H7 | 64.1° | 60.1° |
| C3 | C1 | C2 | N2 | 102.8° | 80.0° |
| H3 | C1 | C2 | O1 | 165.1° | 140.0° |
| H3 | C1 | C3 | C4 | 30.8° | 55.0° |
| H3 | C1 | C3 | H4 | 89.9° | 175.0° |
| H3 | C1 | C3 | H5 | 151.5° | 65.0° |
| H3 | C1 | C2 | N2 | 14.9° | 40.0° |
| O1 | C2 | N2 | C6 | 0.1° | 0.0° |
| O1 | C2 | N2 | H9 | 179.9° | 180.0° |
| C4 | C3 | H4 | H5 | 117.9° | 120.0° |
| C3 | C4 | C5 | H6 | 120.5° | 120.0° |
| C3 | C4 | C5 | H7 | 120.5° | 119.9° |
| C3 | C4 | H6 | H7 | 118.6° | 120.0° |
| C3 | C4 | C5 | O2 | 36.4° | 0.1° |
| C3 | C4 | C5 | O3 | 143.6° | 180.0° |
| H4 | C3 | C4 | C5 | 63.9° | 60.0° |
| H4 | C3 | C4 | H6 | 175.7° | 180.0° |
| H4 | C3 | C4 | H7 | 56.6° | 59.9° |
| H5 | C3 | C4 | C5 | 54.7° | 60.0° |
| H5 | C3 | C4 | H6 | 65.7° | 60.0° |
| H5 | C3 | C4 | H7 | 175.2° | 180.0° |
| C5 | C4 | H6 | H7 | 118.5° | 120.0° |
| C4 | C5 | O2 | O3 | 180.0° | 180.0° |
| C4 | C5 | O3 | H8 | 179.9° | 180.0° |
| H6 | C4 | C5 | O2 | 156.9° | 119.9° |
| H6 | C4 | C5 | O3 | 23.1° | 60.0° |
| H7 | C4 | C5 | O2 | 84.0° | 120.0° |
| H7 | C4 | C5 | O3 | 95.9° | 60.1° |
| O2 | C5 | O3 | H8 | 0.0° | 0.0° |
| C6 | N2 | H9 | C2 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 122.0° | 120.0° |
| N2 | C6 | C7 | H10 | 119.5° | 120.0° |
| N2 | C6 | C8 | H10 | 118.9° | 120.0° |
| N2 | C6 | C7 | O4 | 23.3° | 0.0° |
| N2 | C6 | C8 | C9 | 52.2° | 60.0° |
| N2 | C6 | C8 | C10 | 64.5° | 60.0° |
| N2 | C6 | C8 | H11 | 173.5° | 180.0° |
| N2 | C6 | C7 | N3 | 155.3° | 179.9° |
| H9 | N2 | C6 | C7 | 47.9° | 25.0° |
| H9 | N2 | C6 | C8 | 75.2° | 95.0° |
| H9 | N2 | C6 | H10 | 166.7° | 145.0° |
| C7 | C6 | C8 | H10 | 118.6° | 120.0° |
| C6 | C7 | O4 | N3 | 178.4° | 179.9° |
| C7 | C6 | C8 | C9 | 70.3° | 60.0° |
| C7 | C6 | C8 | C10 | 172.9° | 180.0° |
| C7 | C6 | C8 | H11 | 50.9° | 60.0° |
| C6 | C7 | N3 | C12 | 178.2° | 180.0° |
| C6 | C7 | N3 | H20 | 1.8° | 0.0° |
| C7 | C6 | N2 | C2 | 132.1° | 155.0° |
| C8 | C6 | C7 | O4 | 98.7° | 120.0° |
| C6 | C8 | C9 | C10 | 119.8° | 120.0° |
| C6 | C8 | C9 | H11 | 121.1° | 120.0° |
| C6 | C8 | C10 | H11 | 121.8° | 120.0° |
| C6 | C8 | C9 | C11 | 178.9° | 175.0° |
| C6 | C8 | C9 | H12 | 58.3° | 65.1° |
| C6 | C8 | C9 | H13 | 60.6° | 55.1° |
| C6 | C8 | C10 | H14 | 180.0° | 180.0° |
| C6 | C8 | C10 | H15 | 60.0° | 60.0° |
| C6 | C8 | C10 | H16 | 60.0° | 60.0° |
| C8 | C6 | N2 | C2 | 104.8° | 85.0° |
| C8 | C6 | C7 | N3 | 82.8° | 60.0° |
| H10 | C6 | C7 | O4 | 142.8° | 120.0° |
| H10 | C6 | C8 | C9 | 171.1° | 180.0° |
| H10 | C6 | C8 | C10 | 54.4° | 60.0° |
| H10 | C6 | C8 | H11 | 67.6° | 60.0° |
| H10 | C6 | N2 | C2 | 13.3° | 35.0° |
| H10 | C6 | C7 | N3 | 35.8° | 59.9° |
| O4 | C7 | N3 | C12 | 0.3° | 0.1° |
| O4 | C7 | N3 | H20 | 179.7° | 180.0° |
| C9 | C8 | C10 | H11 | 119.1° | 120.0° |
| C8 | C9 | C11 | H12 | 120.6° | 119.9° |
| C8 | C9 | C11 | H13 | 120.6° | 120.0° |
| C8 | C9 | H12 | H13 | 118.3° | 120.1° |
| C9 | C8 | C10 | H14 | 60.9° | 60.0° |
| C9 | C8 | C10 | H15 | 179.0° | 180.0° |
| C9 | C8 | C10 | H16 | 59.1° | 60.0° |
| C8 | C9 | C11 | H17 | 180.0° | 180.0° |
| C8 | C9 | C11 | H18 | 60.0° | 60.1° |
| C8 | C9 | C11 | H19 | 60.0° | 60.0° |
| C10 | C8 | C9 | C11 | 59.1° | 65.0° |
| C10 | C8 | C9 | H12 | 61.5° | 54.9° |
| C10 | C8 | C9 | H13 | 179.7° | 175.1° |
| C8 | C10 | H14 | H15 | 120.0° | 120.0° |
| C8 | C10 | H14 | H16 | 120.0° | 120.0° |
| C8 | C10 | H15 | H16 | 120.0° | 120.0° |
| H11 | C8 | C9 | C11 | 60.0° | 55.0° |
| H11 | C8 | C9 | H12 | 179.4° | 175.0° |
| H11 | C8 | C9 | H13 | 60.5° | 64.9° |
| H11 | C8 | C10 | H14 | 58.2° | 60.0° |
| H11 | C8 | C10 | H15 | 61.8° | 60.0° |
| H11 | C8 | C10 | H16 | 178.2° | 180.0° |
| C11 | C9 | H12 | H13 | 118.3° | 120.0° |
| C9 | C11 | H17 | H18 | 120.0° | 119.9° |
| C9 | C11 | H17 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H19 | 120.0° | 120.0° |
| H12 | C9 | C11 | H17 | 59.4° | 60.1° |
| H12 | C9 | C11 | H18 | 179.4° | 180.0° |
| H12 | C9 | C11 | H19 | 60.6° | 59.9° |
| H13 | C9 | C11 | H17 | 59.4° | 60.0° |
| H13 | C9 | C11 | H18 | 60.6° | 59.9° |
| H13 | C9 | C11 | H19 | 179.4° | 180.0° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| C12 | N3 | H20 | C7 | 180.0° | 179.9° |
| N3 | C12 | C13 | C14 | 120.9° | 120.0° |
| N3 | C12 | C13 | H21 | 119.5° | 120.0° |
| N3 | C12 | C14 | H21 | 123.8° | 120.0° |
| N3 | C12 | C13 | O5 | 125.1° | 0.0° |
| N3 | C12 | C14 | C15 | 46.2° | 65.0° |
| N3 | C12 | C14 | H22 | 74.1° | 54.9° |
| N3 | C12 | C14 | H23 | 166.5° | 175.0° |
| N3 | C12 | C13 | N4 | 54.6° | 180.0° |
| H20 | N3 | C12 | C13 | 39.8° | 25.0° |
| H20 | N3 | C12 | C14 | 78.4° | 95.0° |
| H20 | N3 | C12 | H21 | 158.5° | 145.0° |
| C13 | C12 | C14 | H21 | 119.6° | 120.0° |
| C12 | C13 | O5 | N4 | 179.7° | 180.0° |
| C13 | C12 | C14 | C15 | 162.8° | 175.0° |
| C13 | C12 | C14 | H22 | 42.5° | 65.0° |
| C13 | C12 | C14 | H23 | 76.9° | 55.0° |
| C12 | C13 | N4 | C19 | 179.4° | 180.0° |
| C12 | C13 | N4 | H27 | 0.6° | 0.1° |
| C13 | C12 | N3 | C7 | 140.2° | 155.0° |
| C14 | C12 | C13 | O5 | 4.3° | 120.0° |
| C12 | C14 | C15 | H22 | 120.3° | 119.9° |
| C12 | C14 | C15 | H23 | 120.3° | 120.0° |
| C12 | C14 | H22 | H23 | 119.2° | 120.0° |
| C12 | C14 | C15 | C16 | 73.9° | 90.0° |
| C12 | C14 | C15 | S1 | 106.9° | 90.3° |
| C14 | C12 | N3 | C7 | 101.6° | 85.0° |
| C14 | C12 | C13 | N4 | 175.5° | 60.0° |
| H21 | C12 | C13 | O5 | 115.4° | 120.0° |
| H21 | C12 | C14 | C15 | 77.6° | 55.0° |
| H21 | C12 | C14 | H22 | 162.2° | 174.9° |
| H21 | C12 | C14 | H23 | 42.7° | 65.0° |
| H21 | C12 | N3 | C7 | 21.5° | 34.9° |
| H21 | C12 | C13 | N4 | 64.9° | 60.0° |
| O5 | C13 | N4 | C19 | 0.4° | 0.0° |
| O5 | C13 | N4 | H27 | 179.6° | 179.9° |
| C15 | C14 | H22 | H23 | 119.2° | 120.0° |
| C14 | C15 | C16 | S1 | 179.3° | 179.7° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C14 | C15 | C16 | H24 | 0.1° | 0.0° |
| C14 | C15 | S1 | C18 | 179.6° | 180.0° |
| H22 | C14 | C15 | C16 | 46.3° | 30.0° |
| H22 | C14 | C15 | S1 | 132.9° | 149.7° |
| H23 | C14 | C15 | C16 | 165.8° | 150.0° |
| H23 | C14 | C15 | S1 | 13.4° | 29.7° |
| C15 | C16 | C17 | H24 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C15 | C16 | C17 | H25 | 178.9° | 180.0° |
| C16 | C15 | S1 | C18 | 0.2° | 0.3° |
| S1 | C15 | C16 | C17 | 0.8° | 0.3° |
| S1 | C15 | C16 | H24 | 179.2° | 179.7° |
| C15 | S1 | C18 | C17 | 0.4° | 0.3° |
| C15 | S1 | C18 | H26 | 179.6° | 179.9° |
| C16 | C17 | C18 | H25 | 180.0° | 180.0° |
| C16 | C17 | C18 | S1 | 0.9° | 0.2° |
| C16 | C17 | C18 | H26 | 179.1° | 180.0° |
| H24 | C16 | C17 | C18 | 178.9° | 180.0° |
| H24 | C16 | C17 | H25 | 1.1° | 0.0° |
| C17 | C18 | S1 | H26 | 180.0° | 179.8° |
| H25 | C17 | C18 | S1 | 179.1° | 179.8° |
| H25 | C17 | C18 | H26 | 0.9° | 0.0° |
| N4 | C19 | C24 | C20 | 113.4° | 120.0° |
| N4 | C19 | C24 | H28 | 123.4° | 120.0° |
| N4 | C19 | C20 | H28 | 120.2° | 120.0° |
| N4 | C19 | C20 | C21 | 96.0° | 65.0° |
| N4 | C19 | C24 | C25 | 59.4° | 175.0° |
| N4 | C19 | C24 | O6 | 177.7° | 65.0° |
| C19 | N4 | H27 | C13 | 180.0° | 180.0° |
| N4 | C19 | C20 | H29 | 24.5° | 55.0° |
| N4 | C19 | C20 | H30 | 143.5° | 175.0° |
| N4 | C19 | C24 | H38 | 58.1° | 54.9° |
| C24 | C19 | C20 | H28 | 123.0° | 120.0° |
| C24 | C19 | C20 | C21 | 147.2° | 175.0° |
| C19 | C24 | C25 | O6 | 122.9° | 120.0° |
| C19 | C24 | C25 | H38 | 117.4° | 120.0° |
| C19 | C24 | O6 | H38 | 118.6° | 120.0° |
| C19 | C24 | C25 | N5 | 137.8° | 175.0° |
| C24 | C19 | N4 | H27 | 80.9° | 25.0° |
| C24 | C19 | C20 | H29 | 92.4° | 65.0° |
| C24 | C19 | C20 | H30 | 26.6° | 55.0° |
| C19 | C24 | O6 | H39 | 180.0° | 59.9° |
| C19 | C24 | C25 | H40 | 101.3° | 55.1° |
| C19 | C24 | C25 | H41 | 16.8° | 65.0° |
| C24 | C19 | N4 | C13 | 99.1° | 155.0° |
| C19 | C20 | C21 | H29 | 120.5° | 120.0° |
| C19 | C20 | C21 | H30 | 120.5° | 120.0° |
| C19 | C20 | C21 | C23 | 37.2° | 65.0° |
| C19 | C20 | C21 | C22 | 157.6° | 175.0° |
| C20 | C19 | C24 | C25 | 172.8° | 65.0° |
| C20 | C19 | C24 | O6 | 64.3° | 55.0° |
| C20 | C19 | N4 | H27 | 37.0° | 95.1° |
| C19 | C20 | H29 | H30 | 118.5° | 119.9° |
| C19 | C20 | C21 | H31 | 85.7° | 55.0° |
| C20 | C19 | C24 | H38 | 55.3° | 175.0° |
| C20 | C19 | N4 | C13 | 143.1° | 85.0° |
| C20 | C21 | C23 | C22 | 118.5° | 120.0° |
| C20 | C21 | C23 | H31 | 122.9° | 120.0° |
| C20 | C21 | C22 | H31 | 116.5° | 120.1° |
| C21 | C20 | C19 | H28 | 24.2° | 55.0° |
| C21 | C20 | H29 | H30 | 118.5° | 120.1° |
| C20 | C21 | C22 | H32 | 180.0° | 60.0° |
| C20 | C21 | C22 | H33 | 60.0° | 179.9° |
| C20 | C21 | C22 | H34 | 60.0° | 60.0° |
| C20 | C21 | C23 | H35 | 180.0° | 180.0° |
| C20 | C21 | C23 | H36 | 60.0° | 60.0° |
| C20 | C21 | C23 | H37 | 60.0° | 60.0° |
| C23 | C21 | C22 | H31 | 118.4° | 120.0° |
| C23 | C21 | C20 | H29 | 83.3° | 175.0° |
| C23 | C21 | C20 | H30 | 157.7° | 54.9° |
| C23 | C21 | C22 | H32 | 54.9° | 60.0° |
| C23 | C21 | C22 | H33 | 65.1° | 60.0° |
| C23 | C21 | C22 | H34 | 174.9° | 180.0° |
| C21 | C23 | H35 | H36 | 120.0° | 120.0° |
| C21 | C23 | H35 | H37 | 120.0° | 120.0° |
| C21 | C23 | H36 | H37 | 120.0° | 120.0° |
| C22 | C21 | C20 | H29 | 37.1° | 55.0° |
| C22 | C21 | C20 | H30 | 81.9° | 65.0° |
| C21 | C22 | H32 | H33 | 120.0° | 120.0° |
| C21 | C22 | H32 | H34 | 120.0° | 120.0° |
| C21 | C22 | H33 | H34 | 120.0° | 120.0° |
| C22 | C21 | C23 | H35 | 61.5° | 60.0° |
| C22 | C21 | C23 | H36 | 178.5° | 60.0° |
| C22 | C21 | C23 | H37 | 58.5° | 180.0° |
| C25 | C24 | O6 | H38 | 118.9° | 120.0° |
| C24 | C25 | N5 | H40 | 121.0° | 119.9° |
| C24 | C25 | N5 | H41 | 120.9° | 120.0° |
| C24 | C25 | N5 | C26 | 143.1° | 180.0° |
| C25 | C24 | C19 | H28 | 64.0° | 55.0° |
| C25 | C24 | O6 | H39 | 57.6° | 60.0° |
| C24 | C25 | H40 | H41 | 117.0° | 120.0° |
| C24 | C25 | N5 | H42 | 23.3° | 56.1° |
| O6 | C24 | C25 | N5 | 14.9° | 65.0° |
| O6 | C24 | C19 | H28 | 58.9° | 175.0° |
| O6 | C24 | C25 | H40 | 135.9° | 175.1° |
| O6 | C24 | C25 | H41 | 106.1° | 55.0° |
| C25 | N5 | C26 | H42 | 119.8° | 124.0° |
| C25 | N5 | C26 | C30 | 111.1° | 85.0° |
| C25 | N5 | C26 | C27 | 121.4° | 155.0° |
| N5 | C25 | C24 | H38 | 104.8° | 55.0° |
| N5 | C25 | H40 | H41 | 117.0° | 120.0° |
| C25 | N5 | C26 | H43 | 2.1° | 35.0° |
| N5 | C26 | C30 | C27 | 130.6° | 120.0° |
| N5 | C26 | C30 | H43 | 113.5° | 120.1° |
| N5 | C26 | C27 | H43 | 119.6° | 120.0° |
| N5 | C26 | C27 | C28 | 49.9° | 65.0° |
| N5 | C26 | C30 | O7 | 103.3° | 0.0° |
| N5 | C26 | C30 | O8 | 73.6° | 180.0° |
| C26 | N5 | C25 | H40 | 95.9° | 60.0° |
| C26 | N5 | C25 | H41 | 22.2° | 60.0° |
| N5 | C26 | C27 | H44 | 170.6° | 55.0° |
| N5 | C26 | C27 | H45 | 70.8° | 175.1° |
| C30 | C26 | C27 | H43 | 116.0° | 120.0° |
| C30 | C26 | C27 | C28 | 74.5° | 175.0° |
| C26 | C30 | O7 | O8 | 176.6° | 180.0° |
| C30 | C26 | N5 | H42 | 129.0° | 151.0° |
| C30 | C26 | C27 | H44 | 46.3° | 65.1° |
| C30 | C26 | C27 | H45 | 164.8° | 55.0° |
| C26 | C30 | O8 | H51 | 176.7° | 180.0° |
| C26 | C27 | C28 | H44 | 120.7° | 120.0° |
| C26 | C27 | C28 | H45 | 120.7° | 119.9° |
| C26 | C27 | C28 | C29 | 160.4° | 180.0° |
| C27 | C26 | C30 | O7 | 126.1° | 120.0° |
| C27 | C26 | C30 | O8 | 57.0° | 60.0° |
| C27 | C26 | N5 | H42 | 1.6° | 31.0° |
| C26 | C27 | H44 | H45 | 117.7° | 120.0° |
| C26 | C27 | C28 | H46 | 39.9° | 60.0° |
| C26 | C27 | C28 | H47 | 79.0° | 60.0° |
| C27 | C28 | C29 | H46 | 120.5° | 120.0° |
| C27 | C28 | C29 | H47 | 120.5° | 120.0° |
| C28 | C27 | C26 | H43 | 169.5° | 55.0° |
| C28 | C27 | H44 | H45 | 117.8° | 120.0° |
| C27 | C28 | H46 | H47 | 118.3° | 120.1° |
| C27 | C28 | C29 | H48 | 180.0° | 60.0° |
| C27 | C28 | C29 | H49 | 60.0° | 60.0° |
| C27 | C28 | C29 | H50 | 60.0° | 180.0° |
| C29 | C28 | C27 | H44 | 78.9° | 60.0° |
| C29 | C28 | C27 | H45 | 39.7° | 60.1° |
| C29 | C28 | H46 | H47 | 118.3° | 120.0° |
| C28 | C29 | H48 | H49 | 120.0° | 120.0° |
| C28 | C29 | H48 | H50 | 120.0° | 120.0° |
| C28 | C29 | H49 | H50 | 120.0° | 120.0° |
| O7 | C30 | C26 | H43 | 10.2° | 120.0° |
| O7 | C30 | O8 | H51 | 0.0° | 0.0° |
| O8 | C30 | C26 | H43 | 172.9° | 60.0° |
| H27 | N4 | C19 | H28 | 156.5° | 144.9° |
| H28 | C19 | C20 | H29 | 144.6° | 175.0° |
| H28 | C19 | C20 | H30 | 96.3° | 65.0° |
| H28 | C19 | C24 | H38 | 178.5° | 65.0° |
| H28 | C19 | N4 | C13 | 23.5° | 35.0° |
| H29 | C20 | C21 | H31 | 153.9° | 65.0° |
| H30 | C20 | C21 | H31 | 34.8° | 174.9° |
| H31 | C21 | C22 | H32 | 63.5° | 179.9° |
| H31 | C21 | C22 | H33 | 176.5° | 60.0° |
| H31 | C21 | C22 | H34 | 56.5° | 60.0° |
| H31 | C21 | C23 | H35 | 57.1° | 60.0° |
| H31 | C21 | C23 | H36 | 62.9° | 180.0° |
| H31 | C21 | C23 | H37 | 177.1° | 60.0° |
| H32 | C22 | H33 | H34 | 119.9° | 120.0° |
| H35 | C23 | H36 | H37 | 120.0° | 120.1° |
| H38 | C24 | O6 | H39 | 61.3° | 179.9° |
| H38 | C24 | C25 | H40 | 16.1° | 65.0° |
| H38 | C24 | C25 | H41 | 134.2° | 175.0° |
| H40 | C25 | N5 | H42 | 144.3° | 176.0° |
| H41 | C25 | N5 | H42 | 97.6° | 63.9° |
| H42 | N5 | C26 | H43 | 117.7° | 88.9° |
| H43 | C26 | C27 | H44 | 69.8° | 175.0° |
| H43 | C26 | C27 | H45 | 48.7° | 64.9° |
| H44 | C27 | C28 | H46 | 160.6° | 180.0° |
| H44 | C27 | C28 | H47 | 41.7° | 59.9° |
| H45 | C27 | C28 | H46 | 80.8° | 59.9° |
| H45 | C27 | C28 | H47 | 160.2° | 180.0° |
| H46 | C28 | C29 | H48 | 59.4° | 180.0° |
| H46 | C28 | C29 | H49 | 179.5° | 60.0° |
| H46 | C28 | C29 | H50 | 60.5° | 60.0° |
| H47 | C28 | C29 | H48 | 59.5° | 60.0° |
| H47 | C28 | C29 | H49 | 60.5° | 180.0° |
| H47 | C28 | C29 | H50 | 179.5° | 60.0° |
| H48 | C29 | H49 | H50 | 120.0° | 120.0° |
