PRD_002106
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 | 1.53Å | |
| 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 | 1.46Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | O4 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| 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 | 1.48Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| 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 | 1.76Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.34Å | 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 | 1.69Å | Aromatic |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| N4 | C19 | sing | 1.46Å | 1.49Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | C25 | sing | 1.53Å | 1.51Å | |
| O6 | C25 | sing | 1.43Å | 1.46Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | S2 | sing | 1.76Å | 1.55Å | Aromatic |
| C21 | C24 | doub | 1.33Å | 1.31Å | Aromatic |
| S2 | C22 | sing | 1.76Å | 1.57Å | Aromatic |
| C22 | C23 | doub | 1.33Å | 1.32Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.29Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.48Å | |
| C26 | O7 | doub | 1.21Å | 1.22Å | |
| C26 | N5 | sing | 1.35Å | 1.26Å | |
| N5 | C27 | sing | 1.46Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C31 | sing | 1.51Å | 1.61Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C31 | O8 | doub | 1.21Å | 1.26Å | |
| C31 | O9 | sing | 1.34Å | 1.24Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| O6 | H29 | sing | 0.97Å | 0.95Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.08Å | 1.08Å | |
| C23 | H33 | sing | 1.08Å | 1.08Å | |
| C24 | H34 | sing | 1.08Å | 1.08Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| O9 | H45 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.35Å | 1.27Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C13 | N4 | sing | 1.35Å | 1.34Å |
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° | 111.0° |
| 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° | 111.1° |
| C2 | C1 | C3 | 110.1° | 109.5° |
| C2 | C1 | H3 | 108.1° | 109.5° |
| C1 | C2 | O1 | 120.9° | 120.0° |
| C1 | C2 | N2 | 117.7° | 120.0° |
| C3 | C1 | H3 | 108.0° | 109.5° |
| C1 | C3 | C4 | 114.1° | 109.5° |
| C1 | C3 | H4 | 108.3° | 109.5° |
| C1 | C3 | H5 | 108.3° | 109.4° |
| O1 | C2 | N2 | 121.4° | 120.0° |
| C4 | C3 | H4 | 108.3° | 109.5° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C3 | C4 | C5 | 112.6° | 109.5° |
| C3 | C4 | H6 | 108.7° | 109.5° |
| C3 | C4 | H7 | 108.7° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C5 | C4 | H6 | 108.7° | 109.4° |
| C5 | C4 | H7 | 108.7° | 109.5° |
| C4 | C5 | O2 | 118.5° | 120.0° |
| C4 | C5 | O3 | 118.5° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| O2 | C5 | O3 | 123.0° | 120.0° |
| C5 | O3 | H8 | 109.5° | 117.0° |
| C6 | N2 | H9 | 118.2° | 120.0° |
| N2 | C6 | C7 | 111.2° | 109.5° |
| N2 | C6 | C8 | 111.5° | 109.5° |
| N2 | C6 | H10 | 108.9° | 109.5° |
| C6 | N2 | C2 | 123.7° | 120.0° |
| H9 | N2 | C2 | 118.2° | 120.0° |
| C7 | C6 | C8 | 109.1° | 109.5° |
| C7 | C6 | H10 | 108.1° | 109.5° |
| C6 | C7 | O4 | 120.8° | 120.0° |
| C6 | C7 | N3 | 116.2° | 120.0° |
| C8 | C6 | H10 | 107.9° | 109.5° |
| C6 | C8 | C9 | 110.4° | 109.5° |
| C6 | C8 | C10 | 110.5° | 109.5° |
| C6 | C8 | H11 | 108.3° | 109.4° |
| O4 | C7 | N3 | 123.0° | 120.0° |
| C9 | C8 | C10 | 110.7° | 109.5° |
| C9 | C8 | H11 | 108.4° | 109.5° |
| C8 | C9 | C11 | 113.8° | 109.4° |
| C8 | C9 | H12 | 108.4° | 109.4° |
| C8 | C9 | H13 | 108.4° | 109.5° |
| C10 | C8 | H11 | 108.5° | 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 | 108.4° | 109.5° |
| C11 | C9 | H13 | 108.4° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H16 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H19 | 109.4° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C12 | N3 | H20 | 119.1° | 120.0° |
| N3 | C12 | C13 | 108.4° | 109.5° |
| N3 | C12 | C14 | 114.3° | 109.4° |
| N3 | C12 | H21 | 109.8° | 109.5° |
| C12 | N3 | C7 | 121.7° | 120.0° |
| H20 | N3 | C7 | 119.2° | 119.9° |
| C13 | C12 | C14 | 105.5° | 109.5° |
| C13 | C12 | H21 | 109.1° | 109.5° |
| C12 | C13 | O5 | 120.3° | 120.0° |
| C12 | C13 | N4 | 116.4° | 120.0° |
| C14 | C12 | H21 | 109.5° | 109.5° |
| C12 | C14 | C15 | 114.7° | 109.5° |
| C12 | C14 | H22 | 108.2° | 109.5° |
| C12 | C14 | H23 | 108.2° | 109.5° |
| O5 | C13 | N4 | 123.1° | 120.0° |
| C15 | C14 | H22 | 108.2° | 109.5° |
| C15 | C14 | H23 | 108.1° | 109.5° |
| C14 | C15 | C16 | 126.2° | 125.2° |
| C14 | C15 | S1 | 124.8° | 125.2° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| C16 | C15 | S1 | 108.8° | 109.6° |
| C15 | C16 | C17 | 113.5° | 114.9° |
| C15 | C16 | H24 | 123.2° | 122.5° |
| C15 | S1 | C18 | 92.5° | 91.0° |
| C17 | C16 | H24 | 123.2° | 122.6° |
| C16 | C17 | C18 | 117.7° | 115.0° |
| C16 | C17 | H25 | 121.2° | 122.5° |
| C18 | C17 | H25 | 121.2° | 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 | C20 | 112.5° | 109.5° |
| N4 | C19 | C25 | 111.9° | 109.5° |
| C19 | N4 | H27 | 118.9° | 120.0° |
| N4 | C19 | H28 | 109.3° | 109.5° |
| C19 | N4 | C13 | 122.1° | 120.0° |
| C20 | C19 | C25 | 105.6° | 109.5° |
| C19 | C20 | C21 | 99.9° | 109.5° |
| C20 | C19 | H28 | 108.4° | 109.5° |
| C19 | C20 | H30 | 111.8° | 109.5° |
| C19 | C20 | H31 | 111.8° | 109.5° |
| C19 | C25 | O6 | 108.5° | 109.5° |
| C19 | C25 | C26 | 114.5° | 109.5° |
| C25 | C19 | H28 | 109.0° | 109.4° |
| C19 | C25 | H35 | 110.4° | 109.5° |
| O6 | C25 | C26 | 101.1° | 109.5° |
| C25 | O6 | H29 | 109.5° | 114.0° |
| O6 | C25 | H35 | 111.1° | 109.4° |
| C20 | C21 | S2 | 125.0° | 125.2° |
| C20 | C21 | C24 | 123.8° | 125.2° |
| C21 | C20 | H30 | 111.8° | 109.5° |
| C21 | C20 | H31 | 111.8° | 109.5° |
| S2 | C21 | C24 | 111.2° | 109.6° |
| C21 | S2 | C22 | 95.8° | 90.9° |
| C21 | C24 | C23 | 110.6° | 114.9° |
| C21 | C24 | H34 | 124.7° | 122.5° |
| S2 | C22 | C23 | 107.3° | 109.6° |
| S2 | C22 | H32 | 126.4° | 125.2° |
| C22 | C23 | C24 | 115.0° | 114.9° |
| C23 | C22 | H32 | 126.4° | 125.2° |
| C22 | C23 | H33 | 122.5° | 122.6° |
| C24 | C23 | H33 | 122.5° | 122.5° |
| C23 | C24 | H34 | 124.7° | 122.5° |
| C25 | C26 | O7 | 113.4° | 120.0° |
| C25 | C26 | N5 | 119.2° | 120.0° |
| C26 | C25 | H35 | 110.9° | 109.5° |
| O7 | C26 | N5 | 127.4° | 120.0° |
| C26 | N5 | C27 | 113.0° | 120.0° |
| C26 | N5 | H36 | 123.5° | 120.0° |
| N5 | C27 | C28 | 103.9° | 109.5° |
| N5 | C27 | C31 | 126.4° | 109.5° |
| C27 | N5 | H36 | 123.5° | 120.0° |
| N5 | C27 | H37 | 107.1° | 109.5° |
| C28 | C27 | C31 | 104.7° | 109.5° |
| C27 | C28 | C29 | 109.7° | 109.5° |
| C28 | C27 | H37 | 107.3° | 109.4° |
| C27 | C28 | H38 | 109.4° | 109.5° |
| C27 | C28 | H39 | 109.5° | 109.5° |
| C27 | C31 | O8 | 117.5° | 119.9° |
| C27 | C31 | O9 | 121.5° | 120.0° |
| C31 | C27 | H37 | 106.2° | 109.4° |
| C28 | C29 | C30 | 107.9° | 109.4° |
| C29 | C28 | H38 | 109.4° | 109.5° |
| C29 | C28 | H39 | 109.4° | 109.5° |
| C28 | C29 | H40 | 109.9° | 109.5° |
| C28 | C29 | H41 | 109.9° | 109.4° |
| C30 | C29 | H40 | 109.8° | 109.5° |
| C30 | C29 | H41 | 109.8° | 109.5° |
| C29 | C30 | H42 | 109.5° | 109.5° |
| C29 | C30 | H43 | 109.5° | 109.4° |
| C29 | C30 | H44 | 109.5° | 109.5° |
| O8 | C31 | O9 | 120.8° | 120.0° |
| C31 | O9 | H45 | 109.5° | 117.0° |
| H27 | N4 | C13 | 119.0° | 120.0° |
| H30 | C20 | H31 | 109.5° | 109.4° |
| H38 | C28 | H39 | 109.5° | 109.5° |
| H40 | C29 | H41 | 109.5° | 109.5° |
| H42 | C30 | H43 | 109.4° | 109.4° |
| H42 | C30 | H44 | 109.5° | 109.5° |
| H43 | C30 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 122.8° | 119.9° |
| N1 | C1 | C2 | H3 | 119.5° | 120.1° |
| N1 | C1 | C3 | H3 | 119.1° | 120.0° |
| N1 | C1 | C2 | O1 | 51.2° | 20.0° |
| N1 | C1 | C3 | C4 | 179.8° | 65.0° |
| N1 | C1 | C3 | H4 | 59.1° | 55.0° |
| N1 | C1 | C3 | H5 | 59.5° | 175.0° |
| N1 | C1 | C2 | N2 | 125.0° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 59.9° |
| H1 | N1 | C1 | C3 | 57.5° | 60.0° |
| H1 | N1 | C1 | H3 | 61.0° | 180.0° |
| H2 | N1 | C1 | C2 | 60.0° | 176.1° |
| H2 | N1 | C1 | C3 | 177.5° | 64.0° |
| H2 | N1 | C1 | H3 | 59.0° | 56.0° |
| C2 | C1 | C3 | H3 | 117.7° | 120.0° |
| C1 | C2 | O1 | N2 | 176.1° | 180.0° |
| C2 | C1 | C3 | C4 | 57.0° | 175.0° |
| C2 | C1 | C3 | H4 | 177.7° | 65.0° |
| C2 | C1 | C3 | H5 | 63.7° | 55.0° |
| C1 | C2 | N2 | C6 | 164.4° | 180.0° |
| C1 | C2 | N2 | H9 | 15.5° | 0.0° |
| C3 | C1 | C2 | O1 | 71.6° | 99.9° |
| C1 | C3 | C4 | H4 | 120.7° | 120.1° |
| C1 | C3 | C4 | H5 | 120.7° | 119.9° |
| C1 | C3 | H4 | H5 | 117.9° | 120.0° |
| C1 | C3 | C4 | C5 | 179.9° | 179.9° |
| C1 | C3 | C4 | H6 | 59.6° | 60.0° |
| C1 | C3 | C4 | H7 | 59.5° | 60.0° |
| C3 | C1 | C2 | N2 | 112.2° | 80.0° |
| H3 | C1 | C2 | O1 | 170.7° | 140.1° |
| H3 | C1 | C3 | C4 | 60.8° | 55.0° |
| H3 | C1 | C3 | H4 | 59.9° | 175.0° |
| H3 | C1 | C3 | H5 | 178.5° | 65.0° |
| H3 | C1 | C2 | N2 | 5.5° | 40.0° |
| O1 | C2 | N2 | C6 | 11.8° | 0.0° |
| O1 | C2 | N2 | H9 | 168.2° | 180.0° |
| C4 | C3 | H4 | H5 | 117.9° | 120.0° |
| C3 | C4 | C5 | H6 | 120.5° | 120.0° |
| C3 | C4 | C5 | H7 | 120.5° | 120.0° |
| C3 | C4 | H6 | H7 | 118.6° | 120.0° |
| C3 | C4 | C5 | O2 | 179.7° | 0.0° |
| C3 | C4 | C5 | O3 | 0.3° | 180.0° |
| H4 | C3 | C4 | C5 | 59.2° | 60.0° |
| H4 | C3 | C4 | H6 | 179.7° | 180.0° |
| H4 | C3 | C4 | H7 | 61.2° | 60.1° |
| H5 | C3 | C4 | C5 | 59.4° | 60.0° |
| H5 | C3 | C4 | H6 | 61.1° | 60.0° |
| H5 | C3 | C4 | H7 | 179.8° | 179.9° |
| C5 | C4 | H6 | H7 | 118.6° | 120.0° |
| C4 | C5 | O2 | O3 | 179.9° | 180.0° |
| C4 | C5 | O3 | H8 | 179.9° | 179.9° |
| H6 | C4 | C5 | O2 | 59.8° | 120.0° |
| H6 | C4 | C5 | O3 | 120.1° | 60.0° |
| H7 | C4 | C5 | O2 | 59.3° | 120.0° |
| H7 | C4 | C5 | O3 | 120.8° | 60.0° |
| O2 | C5 | O3 | H8 | 0.0° | 0.1° |
| C6 | N2 | H9 | C2 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 123.4° | 120.0° |
| N2 | C6 | C7 | H10 | 119.5° | 120.0° |
| N2 | C6 | C8 | H10 | 119.6° | 120.0° |
| N2 | C6 | C7 | O4 | 44.5° | 0.0° |
| N2 | C6 | C8 | C9 | 63.1° | 60.0° |
| N2 | C6 | C8 | C10 | 59.7° | 60.0° |
| N2 | C6 | C8 | H11 | 178.4° | 180.0° |
| N2 | C6 | C7 | N3 | 135.5° | 180.0° |
| H9 | N2 | C6 | C7 | 61.2° | 25.0° |
| H9 | N2 | C6 | C8 | 60.7° | 95.0° |
| H9 | N2 | C6 | H10 | 179.7° | 145.0° |
| C7 | C6 | C8 | H10 | 117.2° | 120.0° |
| C6 | C7 | O4 | N3 | 180.0° | 179.9° |
| C7 | C6 | C8 | C9 | 60.1° | 60.0° |
| C7 | C6 | C8 | C10 | 177.1° | 180.0° |
| C7 | C6 | C8 | H11 | 58.4° | 60.0° |
| C6 | C7 | N3 | C12 | 177.1° | 180.0° |
| C6 | C7 | N3 | H20 | 2.9° | 0.1° |
| C7 | C6 | N2 | C2 | 118.8° | 155.0° |
| C8 | C6 | C7 | O4 | 78.9° | 120.0° |
| C6 | C8 | C9 | C10 | 122.7° | 120.0° |
| C6 | C8 | C9 | H11 | 118.4° | 120.0° |
| C6 | C8 | C10 | H11 | 118.6° | 119.9° |
| C6 | C8 | C9 | C11 | 179.9° | 175.0° |
| C6 | C8 | C9 | H12 | 59.5° | 65.0° |
| C6 | C8 | C9 | H13 | 59.3° | 55.0° |
| 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 | 119.2° | 85.0° |
| C8 | C6 | C7 | N3 | 101.1° | 60.0° |
| H10 | C6 | C7 | O4 | 164.1° | 120.0° |
| H10 | C6 | C8 | C9 | 177.3° | 180.0° |
| H10 | C6 | C8 | C10 | 59.9° | 60.0° |
| H10 | C6 | C8 | H11 | 58.8° | 60.0° |
| H10 | C6 | N2 | C2 | 0.3° | 35.0° |
| H10 | C6 | C7 | N3 | 15.9° | 60.0° |
| O4 | C7 | N3 | C12 | 2.8° | 0.0° |
| O4 | C7 | N3 | H20 | 177.1° | 180.0° |
| C9 | C8 | C10 | H11 | 118.8° | 120.0° |
| C8 | C9 | C11 | H12 | 120.7° | 119.9° |
| C8 | C9 | C11 | H13 | 120.6° | 120.0° |
| C8 | C9 | H12 | H13 | 118.0° | 120.0° |
| C9 | C8 | C10 | H14 | 57.4° | 60.0° |
| C9 | C8 | C10 | H15 | 177.4° | 180.0° |
| C9 | C8 | C10 | H16 | 62.6° | 60.0° |
| C8 | C9 | C11 | H17 | 180.0° | 60.0° |
| C8 | C9 | C11 | H18 | 60.0° | 60.0° |
| C8 | C9 | C11 | H19 | 60.0° | 180.0° |
| C10 | C8 | C9 | C11 | 57.5° | 65.0° |
| C10 | C8 | C9 | H12 | 63.2° | 55.0° |
| C10 | C8 | C9 | H13 | 178.1° | 175.0° |
| 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 | 61.4° | 55.0° |
| H11 | C8 | C9 | H12 | 177.9° | 175.0° |
| H11 | C8 | C9 | H13 | 59.2° | 65.0° |
| H11 | C8 | C10 | H14 | 61.4° | 60.0° |
| H11 | C8 | C10 | H15 | 58.6° | 60.0° |
| H11 | C8 | C10 | H16 | 178.6° | 179.9° |
| C11 | C9 | H12 | H13 | 118.0° | 120.1° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H19 | 120.0° | 119.9° |
| C9 | C11 | H18 | H19 | 120.0° | 119.9° |
| H12 | C9 | C11 | H17 | 59.3° | 180.0° |
| H12 | C9 | C11 | H18 | 179.3° | 59.9° |
| H12 | C9 | C11 | H19 | 60.7° | 60.1° |
| H13 | C9 | C11 | H17 | 59.4° | 59.9° |
| H13 | C9 | C11 | H18 | 60.6° | 180.0° |
| H13 | C9 | C11 | H19 | 179.4° | 60.0° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| C12 | N3 | H20 | C7 | 180.0° | 180.0° |
| N3 | C12 | C13 | C14 | 122.8° | 120.0° |
| N3 | C12 | C13 | H21 | 119.6° | 120.0° |
| N3 | C12 | C14 | H21 | 123.6° | 120.0° |
| N3 | C12 | C13 | O5 | 125.6° | 0.0° |
| N3 | C12 | C14 | C15 | 47.4° | 65.0° |
| N3 | C12 | C14 | H22 | 73.3° | 55.0° |
| N3 | C12 | C14 | H23 | 168.2° | 175.0° |
| N3 | C12 | C13 | N4 | 58.8° | 180.0° |
| H20 | N3 | C12 | C13 | 46.4° | 25.0° |
| H20 | N3 | C12 | C14 | 71.0° | 95.0° |
| H20 | N3 | C12 | H21 | 165.5° | 145.0° |
| C13 | C12 | C14 | H21 | 117.3° | 120.0° |
| C12 | C13 | O5 | N4 | 175.3° | 180.0° |
| C13 | C12 | C14 | C15 | 166.5° | 175.0° |
| C13 | C12 | C14 | H22 | 45.7° | 65.0° |
| C13 | C12 | C14 | H23 | 72.8° | 55.0° |
| C12 | C13 | N4 | C19 | 178.9° | 180.0° |
| C12 | C13 | N4 | H27 | 1.0° | 0.0° |
| C13 | C12 | N3 | C7 | 133.6° | 155.0° |
| C14 | C12 | C13 | O5 | 2.7° | 120.0° |
| C12 | C14 | C15 | H22 | 120.8° | 120.0° |
| C12 | C14 | C15 | H23 | 120.8° | 120.0° |
| C12 | C14 | H22 | H23 | 117.7° | 120.0° |
| C12 | C14 | C15 | C16 | 64.4° | 90.0° |
| C12 | C14 | C15 | S1 | 121.7° | 90.3° |
| C14 | C12 | N3 | C7 | 109.0° | 85.0° |
| C14 | C12 | C13 | N4 | 178.3° | 60.0° |
| H21 | C12 | C13 | O5 | 114.8° | 120.0° |
| H21 | C12 | C14 | C15 | 76.2° | 55.0° |
| H21 | C12 | C14 | H22 | 163.0° | 175.0° |
| H21 | C12 | C14 | H23 | 44.5° | 65.0° |
| H21 | C12 | N3 | C7 | 14.5° | 35.0° |
| H21 | C12 | C13 | N4 | 60.8° | 60.0° |
| O5 | C13 | N4 | C19 | 5.6° | 0.0° |
| O5 | C13 | N4 | H27 | 174.5° | 180.0° |
| C15 | C14 | H22 | H23 | 117.6° | 120.0° |
| C14 | C15 | C16 | S1 | 174.7° | 179.7° |
| C14 | C15 | C16 | C17 | 178.2° | 180.0° |
| C14 | C15 | C16 | H24 | 1.8° | 0.0° |
| C14 | C15 | S1 | C18 | 177.9° | 179.9° |
| H22 | C14 | C15 | C16 | 56.3° | 30.0° |
| H22 | C14 | C15 | S1 | 117.5° | 149.7° |
| H23 | C14 | C15 | C16 | 174.8° | 150.0° |
| H23 | C14 | C15 | S1 | 1.0° | 29.7° |
| C15 | C16 | C17 | H24 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.4° | 0.0° |
| C15 | C16 | C17 | H25 | 177.6° | 180.0° |
| C16 | C15 | S1 | C18 | 3.1° | 0.3° |
| S1 | C15 | C16 | C17 | 3.6° | 0.2° |
| S1 | C15 | C16 | H24 | 176.5° | 179.8° |
| C15 | S1 | C18 | C17 | 1.8° | 0.3° |
| C15 | S1 | C18 | H26 | 178.2° | 180.0° |
| C16 | C17 | C18 | H25 | 180.0° | 180.0° |
| C16 | C17 | C18 | S1 | 0.1° | 0.3° |
| C16 | C17 | C18 | H26 | 179.9° | 180.0° |
| H24 | C16 | C17 | C18 | 177.7° | 180.0° |
| H24 | C16 | C17 | H25 | 2.3° | 0.0° |
| C17 | C18 | S1 | H26 | 180.0° | 179.7° |
| H25 | C17 | C18 | S1 | 179.8° | 179.8° |
| H25 | C17 | C18 | H26 | 0.2° | 0.1° |
| N4 | C19 | C20 | C25 | 122.3° | 120.0° |
| N4 | C19 | C20 | H28 | 121.0° | 120.0° |
| N4 | C19 | C25 | H28 | 121.0° | 120.0° |
| N4 | C19 | C25 | O6 | 80.9° | 60.0° |
| N4 | C19 | C20 | C21 | 75.3° | 65.0° |
| N4 | C19 | C25 | C26 | 31.1° | 60.0° |
| C19 | N4 | H27 | C13 | 180.0° | 180.0° |
| N4 | C19 | C20 | H30 | 43.1° | 55.1° |
| N4 | C19 | C20 | H31 | 166.3° | 175.0° |
| N4 | C19 | C25 | H35 | 157.1° | 180.0° |
| C20 | C19 | C25 | H28 | 116.3° | 120.0° |
| C20 | C19 | C25 | O6 | 41.8° | 60.0° |
| C19 | C20 | C21 | H30 | 118.4° | 120.0° |
| C19 | C20 | C21 | H31 | 118.4° | 120.0° |
| C19 | C20 | C21 | S2 | 106.3° | 90.0° |
| C19 | C20 | C21 | C24 | 71.2° | 89.7° |
| C20 | C19 | C25 | C26 | 153.8° | 180.0° |
| C20 | C19 | N4 | H27 | 24.8° | 95.0° |
| C19 | C20 | H30 | H31 | 124.5° | 120.0° |
| C20 | C19 | C25 | H35 | 80.2° | 59.9° |
| C20 | C19 | N4 | C13 | 155.2° | 85.0° |
| C19 | C25 | O6 | C26 | 120.7° | 120.1° |
| C19 | C25 | O6 | H35 | 121.6° | 120.0° |
| C25 | C19 | C20 | C21 | 162.4° | 175.0° |
| C19 | C25 | C26 | H35 | 125.8° | 120.1° |
| C19 | C25 | C26 | O7 | 91.0° | 115.0° |
| C19 | C25 | C26 | N5 | 90.4° | 65.0° |
| C25 | C19 | N4 | H27 | 93.9° | 25.0° |
| C19 | C25 | O6 | H29 | 108.0° | 60.0° |
| C25 | C19 | C20 | H30 | 79.2° | 65.0° |
| C25 | C19 | C20 | H31 | 44.0° | 54.9° |
| C25 | C19 | N4 | C13 | 86.1° | 155.0° |
| O6 | C25 | C26 | H35 | 117.9° | 119.9° |
| O6 | C25 | C26 | O7 | 25.4° | 5.1° |
| O6 | C25 | C26 | N5 | 153.3° | 175.0° |
| O6 | C25 | C19 | H28 | 158.1° | 179.9° |
| C20 | C21 | S2 | C24 | 177.7° | 179.7° |
| C20 | C21 | S2 | C22 | 177.3° | 179.9° |
| C20 | C21 | C24 | C23 | 179.2° | 179.9° |
| C21 | C20 | C19 | H28 | 45.7° | 55.0° |
| C21 | C20 | H30 | H31 | 124.5° | 120.0° |
| C20 | C21 | C24 | H34 | 0.8° | 0.1° |
| C21 | S2 | C22 | C23 | 2.1° | 0.1° |
| S2 | C21 | C24 | C23 | 1.5° | 0.4° |
| S2 | C21 | C20 | H30 | 12.1° | 150.0° |
| S2 | C21 | C20 | H31 | 135.3° | 30.0° |
| C21 | S2 | C22 | H32 | 177.9° | 180.0° |
| S2 | C21 | C24 | H34 | 178.5° | 179.8° |
| C24 | C21 | S2 | C22 | 0.4° | 0.2° |
| C21 | C24 | C23 | C22 | 3.2° | 0.5° |
| C21 | C24 | C23 | H34 | 180.0° | 179.8° |
| C24 | C21 | C20 | H30 | 170.4° | 30.3° |
| C24 | C21 | C20 | H31 | 47.2° | 150.3° |
| C21 | C24 | C23 | H33 | 176.8° | 179.8° |
| S2 | C22 | C23 | H32 | 180.0° | 179.9° |
| S2 | C22 | C23 | C24 | 3.4° | 0.3° |
| S2 | C22 | C23 | H33 | 176.6° | 180.0° |
| C22 | C23 | C24 | H33 | 180.0° | 179.7° |
| C22 | C23 | C24 | H34 | 176.8° | 179.7° |
| C24 | C23 | C22 | H32 | 176.6° | 179.8° |
| C25 | C26 | O7 | N5 | 178.5° | 179.9° |
| C25 | C26 | N5 | C27 | 170.0° | 180.0° |
| C26 | C25 | C19 | H28 | 89.9° | 60.0° |
| C26 | C25 | O6 | H29 | 12.7° | 60.1° |
| C25 | C26 | N5 | H36 | 10.0° | 0.0° |
| O7 | C26 | N5 | C27 | 8.4° | 0.0° |
| O7 | C26 | C25 | H35 | 143.2° | 125.0° |
| O7 | C26 | N5 | H36 | 171.6° | 180.0° |
| C26 | N5 | C27 | H36 | 180.0° | 180.0° |
| C26 | N5 | C27 | C28 | 59.4° | 155.0° |
| C26 | N5 | C27 | C31 | 61.1° | 85.0° |
| N5 | C26 | C25 | H35 | 35.4° | 55.1° |
| C26 | N5 | C27 | H37 | 172.7° | 35.0° |
| N5 | C27 | C28 | C31 | 134.2° | 120.1° |
| N5 | C27 | C28 | H37 | 113.2° | 120.0° |
| N5 | C27 | C31 | H37 | 126.5° | 120.0° |
| N5 | C27 | C28 | C29 | 140.5° | 65.0° |
| N5 | C27 | C31 | O8 | 144.8° | 0.1° |
| N5 | C27 | C31 | O9 | 40.0° | 180.0° |
| N5 | C27 | C28 | H38 | 20.5° | 55.0° |
| N5 | C27 | C28 | H39 | 99.4° | 175.0° |
| C28 | C27 | C31 | H37 | 113.3° | 119.9° |
| C27 | C28 | C29 | H38 | 120.0° | 120.0° |
| C27 | C28 | C29 | H39 | 120.1° | 120.0° |
| C27 | C28 | C29 | C30 | 72.0° | 180.0° |
| C28 | C27 | C31 | O8 | 95.1° | 120.0° |
| C28 | C27 | C31 | O9 | 80.1° | 60.0° |
| C28 | C27 | N5 | H36 | 120.7° | 25.0° |
| C27 | C28 | H38 | H39 | 119.9° | 120.0° |
| C27 | C28 | C29 | H40 | 168.3° | 60.0° |
| C27 | C28 | C29 | H41 | 47.8° | 60.0° |
| C31 | C27 | C28 | C29 | 85.3° | 175.0° |
| C27 | C31 | O8 | O9 | 175.2° | 179.9° |
| C31 | C27 | N5 | H36 | 118.9° | 95.0° |
| C31 | C27 | C28 | H38 | 154.7° | 65.0° |
| C31 | C27 | C28 | H39 | 34.8° | 54.9° |
| C27 | C31 | O9 | H45 | 175.1° | 180.0° |
| C28 | C29 | C30 | H40 | 119.8° | 120.0° |
| C28 | C29 | C30 | H41 | 119.8° | 120.0° |
| C29 | C28 | C27 | H37 | 27.3° | 55.0° |
| C29 | C28 | H38 | H39 | 119.9° | 120.0° |
| C28 | C29 | H40 | H41 | 120.8° | 120.0° |
| C28 | C29 | C30 | H42 | 180.0° | 60.1° |
| C28 | C29 | C30 | H43 | 60.0° | 180.0° |
| C28 | C29 | C30 | H44 | 60.0° | 60.0° |
| C30 | C29 | C28 | H38 | 48.0° | 60.0° |
| C30 | C29 | C28 | H39 | 167.9° | 60.0° |
| C30 | C29 | H40 | H41 | 120.7° | 120.1° |
| C29 | C30 | H42 | H43 | 120.0° | 119.9° |
| C29 | C30 | H42 | H44 | 120.0° | 120.0° |
| C29 | C30 | H43 | H44 | 120.0° | 120.0° |
| O8 | C31 | C27 | H37 | 18.3° | 120.1° |
| O8 | C31 | O9 | H45 | 0.0° | 0.0° |
| O9 | C31 | C27 | H37 | 166.5° | 60.0° |
| H27 | N4 | C19 | H28 | 145.3° | 145.0° |
| H28 | C19 | C20 | H30 | 164.1° | 175.1° |
| H28 | C19 | C20 | H31 | 72.7° | 65.0° |
| H28 | C19 | C25 | H35 | 36.1° | 60.0° |
| H28 | C19 | N4 | C13 | 34.7° | 35.0° |
| H29 | O6 | C25 | H35 | 130.4° | 180.0° |
| H32 | C22 | C23 | H33 | 3.4° | 0.1° |
| H33 | C23 | C24 | H34 | 3.2° | 0.0° |
| H36 | N5 | C27 | H37 | 7.3° | 145.0° |
| H37 | C27 | C28 | H38 | 92.7° | 175.0° |
| H37 | C27 | C28 | H39 | 147.3° | 65.0° |
| H38 | C28 | C29 | H40 | 71.7° | 180.0° |
| H38 | C28 | C29 | H41 | 167.8° | 60.0° |
| H39 | C28 | C29 | H40 | 48.2° | 60.0° |
| H39 | C28 | C29 | H41 | 72.3° | 180.0° |
| H40 | C29 | C30 | H42 | 60.2° | 59.9° |
| H40 | C29 | C30 | H43 | 179.8° | 60.0° |
| H40 | C29 | C30 | H44 | 59.8° | 180.0° |
| H41 | C29 | C30 | H42 | 60.2° | 180.0° |
| H41 | C29 | C30 | H43 | 59.8° | 60.1° |
| H41 | C29 | C30 | H44 | 179.8° | 59.9° |
| H42 | C30 | H43 | H44 | 120.0° | 120.1° |
