PRD_002107
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 | 1.51Å | |
| 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 | 1.46Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | O5 | doub | 1.21Å | 1.25Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C18 | H26 | sing | 1.08Å | 1.08Å | |
| C19 | C23 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.33Å | 1.39Å | Aromatic |
| C20 | S2 | sing | 1.76Å | 1.72Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | doub | 1.33Å | 1.40Å | Aromatic |
| N4 | C23 | sing | 1.46Å | 1.48Å | |
| C23 | C25 | sing | 1.53Å | 1.52Å | |
| S2 | C24 | sing | 1.76Å | 1.73Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | O6 | sing | 1.43Å | 1.43Å | |
| C26 | N5 | sing | 1.47Å | 1.43Å | |
| N5 | C27 | sing | 1.47Å | 1.45Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C31 | sing | 1.51Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C31 | O7 | doub | 1.21Å | 1.25Å | |
| C31 | O8 | sing | 1.34Å | 1.25Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.08Å | 1.08Å | |
| C22 | H30 | sing | 1.08Å | 1.08Å | |
| N4 | H31 | sing | 0.97Å | 1.00Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| O6 | H35 | sing | 0.97Å | 0.95Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| N5 | H38 | sing | 1.01Å | 1.00Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å | |
| O8 | H47 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.35Å | 1.32Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C13 | N4 | sing | 1.35Å | 1.27Å |
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° | 109.5° |
| N1 | C1 | H3 | 108.9° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 110.1° | 109.5° |
| C2 | C1 | H3 | 108.1° | 109.5° |
| C1 | C2 | O1 | 120.8° | 120.0° |
| C1 | C2 | N2 | 119.4° | 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° | 109.5° |
| O1 | C2 | N2 | 119.8° | 120.0° |
| C4 | C3 | H4 | 108.3° | 109.4° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C3 | C4 | C5 | 112.6° | 109.5° |
| C3 | C4 | H6 | 108.7° | 109.4° |
| C3 | C4 | H7 | 108.7° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| C5 | C4 | H6 | 108.7° | 109.5° |
| 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 | 120.8° | 120.0° |
| N2 | C6 | C7 | 108.4° | 109.5° |
| N2 | C6 | C8 | 111.6° | 109.5° |
| N2 | C6 | H10 | 109.7° | 109.5° |
| C6 | N2 | C2 | 118.5° | 120.0° |
| H9 | N2 | C2 | 120.8° | 120.0° |
| C7 | C6 | C8 | 109.3° | 109.5° |
| C7 | C6 | H10 | 109.1° | 109.5° |
| C6 | C7 | O4 | 118.9° | 120.0° |
| C6 | C7 | N3 | 119.8° | 120.0° |
| C8 | C6 | H10 | 108.7° | 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 | 121.3° | 120.0° |
| C9 | C8 | C10 | 110.7° | 109.5° |
| C9 | C8 | H11 | 108.4° | 109.5° |
| C8 | C9 | C11 | 113.8° | 109.5° |
| C8 | C9 | H12 | 108.4° | 109.5° |
| C8 | C9 | H13 | 108.4° | 109.5° |
| C10 | C8 | H11 | 108.5° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.4° |
| C8 | C10 | H15 | 109.4° | 109.4° |
| 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° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| H14 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C12 | N3 | H20 | 123.7° | 120.0° |
| N3 | C12 | C13 | 116.1° | 109.5° |
| N3 | C12 | C14 | 108.9° | 109.5° |
| N3 | C12 | H21 | 106.7° | 109.5° |
| C12 | N3 | C7 | 112.5° | 120.0° |
| H20 | N3 | C7 | 123.7° | 120.0° |
| C13 | C12 | C14 | 112.2° | 109.4° |
| C13 | C12 | H21 | 106.3° | 109.5° |
| C12 | C13 | O5 | 120.1° | 120.0° |
| C12 | C13 | N4 | 123.5° | 120.0° |
| C14 | C12 | H21 | 106.1° | 109.4° |
| C12 | C14 | C15 | 112.5° | 109.5° |
| C12 | C14 | H22 | 108.7° | 109.5° |
| C12 | C14 | H23 | 108.7° | 109.5° |
| O5 | C13 | N4 | 107.7° | 120.0° |
| C15 | C14 | H22 | 108.7° | 109.4° |
| C15 | C14 | H23 | 108.7° | 109.4° |
| C14 | C15 | C16 | 136.7° | 125.2° |
| C14 | C15 | S1 | 115.0° | 125.2° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| C16 | C15 | S1 | 108.3° | 109.6° |
| C15 | C16 | C17 | 113.2° | 114.9° |
| C15 | C16 | H24 | 123.4° | 122.6° |
| C15 | S1 | C18 | 96.2° | 91.0° |
| C17 | C16 | H24 | 123.4° | 122.5° |
| C16 | C17 | C18 | 116.3° | 114.9° |
| C16 | C17 | H25 | 121.8° | 122.5° |
| C18 | C17 | H25 | 121.8° | 122.6° |
| C17 | C18 | S1 | 105.9° | 109.6° |
| C17 | C18 | H26 | 127.1° | 125.2° |
| S1 | C18 | H26 | 127.1° | 125.2° |
| C23 | C19 | C20 | 109.5° | 109.5° |
| C19 | C23 | N4 | 109.5° | 109.4° |
| C19 | C23 | C25 | 111.0° | 109.5° |
| C23 | C19 | H27 | 109.5° | 109.4° |
| C23 | C19 | H28 | 109.5° | 109.5° |
| C19 | C23 | H32 | 108.7° | 109.4° |
| C19 | C20 | C21 | 134.5° | 125.2° |
| C19 | C20 | S2 | 116.5° | 125.2° |
| C20 | C19 | H27 | 109.5° | 109.5° |
| C20 | C19 | H28 | 109.5° | 109.5° |
| C21 | C20 | S2 | 109.1° | 109.5° |
| C20 | C21 | C22 | 112.9° | 114.9° |
| C20 | C21 | H29 | 123.5° | 122.5° |
| C20 | S2 | C24 | 95.3° | 91.0° |
| C21 | C22 | C24 | 115.9° | 115.0° |
| C22 | C21 | H29 | 123.6° | 122.6° |
| C21 | C22 | H30 | 122.0° | 122.5° |
| C22 | C24 | S2 | 106.9° | 109.6° |
| C24 | C22 | H30 | 122.1° | 122.5° |
| C22 | C24 | H33 | 126.6° | 125.2° |
| N4 | C23 | C25 | 109.5° | 109.5° |
| C23 | N4 | H31 | 114.2° | 120.0° |
| N4 | C23 | H32 | 109.3° | 109.5° |
| C23 | N4 | C13 | 131.6° | 120.0° |
| C23 | C25 | C26 | 111.1° | 109.5° |
| C23 | C25 | O6 | 109.5° | 109.5° |
| C25 | C23 | H32 | 108.7° | 109.5° |
| C23 | C25 | H34 | 108.6° | 109.4° |
| S2 | C24 | H33 | 126.6° | 125.2° |
| C26 | C25 | O6 | 109.4° | 109.5° |
| C25 | C26 | N5 | 142.2° | 109.5° |
| C26 | C25 | H34 | 108.5° | 109.4° |
| C25 | C26 | H36 | 100.8° | 109.5° |
| C25 | C26 | H37 | 100.8° | 109.4° |
| O6 | C25 | H34 | 109.7° | 109.5° |
| C25 | O6 | H35 | 109.5° | 114.0° |
| C26 | N5 | C27 | 149.7° | 111.0° |
| N5 | C26 | H36 | 100.8° | 109.5° |
| N5 | C26 | H37 | 100.8° | 109.5° |
| C26 | N5 | H38 | 98.7° | 111.0° |
| N5 | C27 | C28 | 109.4° | 109.5° |
| N5 | C27 | C31 | 109.6° | 109.5° |
| C27 | N5 | H38 | 98.7° | 111.0° |
| N5 | C27 | H39 | 110.0° | 109.4° |
| C28 | C27 | C31 | 109.5° | 109.5° |
| C27 | C28 | C29 | 111.0° | 109.5° |
| C28 | C27 | H39 | 109.0° | 109.5° |
| C27 | C28 | H40 | 109.1° | 109.4° |
| C27 | C28 | H41 | 109.1° | 109.4° |
| C27 | C31 | O7 | 118.5° | 120.0° |
| C27 | C31 | O8 | 118.5° | 120.1° |
| C31 | C27 | H39 | 109.3° | 109.5° |
| C28 | C29 | C30 | 111.1° | 109.5° |
| C29 | C28 | H40 | 109.1° | 109.5° |
| C29 | C28 | H41 | 109.1° | 109.5° |
| C28 | C29 | H42 | 109.0° | 109.4° |
| C28 | C29 | H43 | 109.1° | 109.5° |
| C30 | C29 | H42 | 109.1° | 109.5° |
| C30 | C29 | H43 | 109.0° | 109.5° |
| C29 | C30 | H44 | 109.5° | 109.5° |
| C29 | C30 | H45 | 109.4° | 109.5° |
| C29 | C30 | H46 | 109.4° | 109.5° |
| O7 | C31 | O8 | 123.0° | 120.0° |
| C31 | O8 | H47 | 109.5° | 117.1° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| H31 | N4 | C13 | 114.2° | 120.0° |
| H36 | C26 | H37 | 109.4° | 109.5° |
| H40 | C28 | H41 | 109.5° | 109.5° |
| H42 | C29 | H43 | 109.5° | 109.5° |
| H44 | C30 | H45 | 109.5° | 109.5° |
| H44 | C30 | H46 | 109.5° | 109.4° |
| H45 | C30 | H46 | 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° | 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 | 9.0° | 20.0° |
| N1 | C1 | C3 | C4 | 59.9° | 65.0° |
| N1 | C1 | C3 | H4 | 60.7° | 55.0° |
| N1 | C1 | C3 | H5 | 179.4° | 175.0° |
| N1 | C1 | C2 | N2 | 173.7° | 160.0° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 57.4° | 60.0° |
| H1 | N1 | C1 | H3 | 61.0° | 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 | 117.8° | 120.0° |
| C1 | C2 | O1 | N2 | 177.3° | 180.0° |
| C2 | C1 | C3 | C4 | 176.8° | 175.0° |
| C2 | C1 | C3 | H4 | 62.5° | 65.0° |
| C2 | C1 | C3 | H5 | 56.2° | 55.0° |
| C1 | C2 | N2 | C6 | 162.5° | 175.7° |
| C1 | C2 | N2 | H9 | 17.5° | 4.3° |
| C3 | C1 | C2 | O1 | 131.8° | 100.0° |
| C1 | C3 | C4 | H4 | 120.7° | 120.0° |
| C1 | C3 | C4 | H5 | 120.7° | 120.0° |
| C1 | C3 | H4 | H5 | 117.9° | 120.0° |
| C1 | C3 | C4 | C5 | 180.0° | 180.0° |
| C1 | C3 | C4 | H6 | 59.6° | 60.0° |
| C1 | C3 | C4 | H7 | 59.5° | 59.9° |
| C3 | C1 | C2 | N2 | 50.9° | 80.0° |
| H3 | C1 | C2 | O1 | 110.5° | 140.0° |
| H3 | C1 | C3 | C4 | 59.0° | 55.0° |
| H3 | C1 | C3 | H4 | 179.7° | 175.0° |
| H3 | C1 | C3 | H5 | 61.6° | 65.0° |
| H3 | C1 | C2 | N2 | 66.8° | 40.0° |
| O1 | C2 | N2 | C6 | 20.2° | 4.3° |
| O1 | C2 | N2 | H9 | 159.8° | 175.7° |
| 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° | 119.9° |
| C3 | C4 | C5 | O2 | 0.2° | 0.0° |
| C3 | C4 | C5 | O3 | 179.8° | 180.0° |
| H4 | C3 | C4 | C5 | 59.3° | 60.0° |
| H4 | C3 | C4 | H6 | 179.7° | 180.0° |
| H4 | C3 | C4 | H7 | 61.2° | 60.0° |
| H5 | C3 | C4 | C5 | 59.4° | 60.0° |
| H5 | C3 | C4 | H6 | 61.1° | 60.0° |
| H5 | C3 | C4 | H7 | 179.9° | 180.0° |
| C5 | C4 | H6 | H7 | 118.6° | 120.1° |
| C4 | C5 | O2 | O3 | 180.0° | 180.0° |
| C4 | C5 | O3 | H8 | 180.0° | 180.0° |
| H6 | C4 | C5 | O2 | 120.2° | 120.0° |
| H6 | C4 | C5 | O3 | 59.7° | 60.0° |
| H7 | C4 | C5 | O2 | 120.7° | 120.0° |
| H7 | C4 | C5 | O3 | 59.3° | 60.0° |
| O2 | C5 | O3 | H8 | 0.0° | 0.0° |
| C6 | N2 | H9 | C2 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 121.8° | 120.0° |
| N2 | C6 | C7 | H10 | 119.4° | 120.0° |
| N2 | C6 | C8 | H10 | 121.1° | 120.0° |
| N2 | C6 | C7 | O4 | 42.8° | 3.7° |
| N2 | C6 | C8 | C9 | 54.5° | 53.1° |
| N2 | C6 | C8 | C10 | 68.3° | 67.0° |
| N2 | C6 | C8 | H11 | 173.1° | 173.1° |
| N2 | C6 | C7 | N3 | 137.1° | 176.3° |
| H9 | N2 | C6 | C7 | 45.9° | 37.0° |
| H9 | N2 | C6 | C8 | 74.5° | 83.0° |
| H9 | N2 | C6 | H10 | 165.0° | 157.0° |
| C7 | C6 | C8 | H10 | 119.0° | 120.0° |
| C6 | C7 | O4 | N3 | 179.9° | 180.0° |
| C7 | C6 | C8 | C9 | 65.4° | 66.9° |
| C7 | C6 | C8 | C10 | 171.8° | 173.1° |
| C7 | C6 | C8 | H11 | 53.2° | 53.1° |
| C6 | C7 | N3 | C12 | 176.1° | 176.0° |
| C6 | C7 | N3 | H20 | 3.8° | 4.0° |
| C7 | C6 | N2 | C2 | 134.1° | 143.0° |
| C8 | C6 | C7 | O4 | 79.1° | 116.3° |
| C6 | C8 | C9 | C10 | 122.7° | 120.0° |
| C6 | C8 | C9 | H11 | 118.4° | 120.0° |
| C6 | C8 | C10 | H11 | 118.5° | 119.9° |
| C6 | C8 | C9 | C11 | 166.0° | 67.4° |
| C6 | C8 | C9 | H12 | 45.3° | 172.6° |
| C6 | C8 | C9 | H13 | 73.4° | 52.6° |
| C6 | C8 | C10 | H14 | 180.0° | 66.0° |
| C6 | C8 | C10 | H15 | 60.0° | 174.1° |
| C6 | C8 | C10 | H16 | 60.0° | 54.1° |
| C8 | C6 | N2 | C2 | 105.5° | 97.0° |
| C8 | C6 | C7 | N3 | 101.0° | 63.8° |
| H10 | C6 | C7 | O4 | 162.2° | 123.7° |
| H10 | C6 | C8 | C9 | 175.6° | 173.1° |
| H10 | C6 | C8 | C10 | 52.8° | 53.0° |
| H10 | C6 | C8 | H11 | 65.9° | 66.9° |
| H10 | C6 | N2 | C2 | 15.0° | 23.0° |
| H10 | C6 | C7 | N3 | 17.7° | 56.3° |
| O4 | C7 | N3 | C12 | 3.8° | 3.9° |
| O4 | C7 | N3 | H20 | 176.2° | 176.0° |
| C9 | C8 | C10 | H11 | 118.9° | 120.0° |
| C8 | C9 | C11 | H12 | 120.7° | 120.0° |
| C8 | C9 | C11 | H13 | 120.6° | 120.0° |
| C8 | C9 | H12 | H13 | 118.0° | 120.0° |
| C9 | C8 | C10 | H14 | 57.4° | 54.1° |
| C9 | C8 | C10 | H15 | 177.4° | 65.8° |
| C9 | C8 | C10 | H16 | 62.6° | 174.1° |
| C8 | C9 | C11 | H17 | 180.0° | 162.3° |
| C8 | C9 | C11 | H18 | 60.0° | 77.7° |
| C8 | C9 | C11 | H19 | 60.0° | 42.2° |
| C10 | C8 | C9 | C11 | 43.3° | 172.6° |
| C10 | C8 | C9 | H12 | 77.3° | 52.6° |
| C10 | C8 | C9 | H13 | 163.9° | 67.4° |
| C8 | C10 | H14 | H15 | 120.0° | 119.9° |
| C8 | C10 | H14 | H16 | 120.0° | 120.0° |
| C8 | C10 | H15 | H16 | 119.9° | 120.0° |
| H11 | C8 | C9 | C11 | 75.6° | 52.6° |
| H11 | C8 | C9 | H12 | 163.8° | 67.4° |
| H11 | C8 | C9 | H13 | 45.0° | 172.6° |
| H11 | C8 | C10 | H14 | 61.5° | 174.1° |
| H11 | C8 | C10 | H15 | 58.6° | 54.2° |
| H11 | C8 | C10 | H16 | 178.5° | 65.9° |
| C11 | C9 | H12 | H13 | 118.0° | 120.0° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H19 | 120.0° | 120.0° |
| C9 | C11 | H18 | H19 | 120.0° | 120.0° |
| H12 | C9 | C11 | H17 | 59.4° | 42.3° |
| H12 | C9 | C11 | H18 | 179.3° | 162.3° |
| H12 | C9 | C11 | H19 | 60.7° | 77.7° |
| H13 | C9 | C11 | H17 | 59.3° | 77.7° |
| H13 | C9 | C11 | H18 | 60.6° | 42.3° |
| H13 | C9 | C11 | H19 | 179.4° | 162.3° |
| H14 | C10 | H15 | H16 | 120.0° | 120.1° |
| H17 | C11 | H18 | H19 | 120.0° | 120.1° |
| C12 | N3 | H20 | C7 | 180.0° | 179.9° |
| N3 | C12 | C13 | C14 | 126.1° | 120.0° |
| N3 | C12 | C13 | H21 | 118.4° | 120.1° |
| N3 | C12 | C14 | H21 | 114.5° | 120.0° |
| N3 | C12 | C13 | O5 | 144.1° | 0.0° |
| N3 | C12 | C14 | C15 | 74.0° | 65.0° |
| N3 | C12 | C14 | H22 | 46.5° | 54.9° |
| N3 | C12 | C14 | H23 | 165.6° | 175.0° |
| N3 | C12 | C13 | N4 | 0.3° | 180.0° |
| H20 | N3 | C12 | C13 | 69.7° | 25.0° |
| H20 | N3 | C12 | C14 | 58.1° | 95.0° |
| H20 | N3 | C12 | H21 | 172.1° | 145.0° |
| C13 | C12 | C14 | H21 | 115.6° | 120.0° |
| C12 | C13 | O5 | N4 | 148.9° | 179.9° |
| C13 | C12 | C14 | C15 | 156.1° | 175.0° |
| C13 | C12 | C14 | H22 | 83.4° | 65.1° |
| C13 | C12 | C14 | H23 | 35.7° | 55.0° |
| C12 | C13 | N4 | C23 | 167.3° | 180.0° |
| C12 | C13 | N4 | H31 | 12.7° | 0.1° |
| C13 | C12 | N3 | C7 | 110.3° | 155.0° |
| C14 | C12 | C13 | O5 | 89.9° | 120.0° |
| C12 | C14 | C15 | H22 | 120.5° | 120.0° |
| C12 | C14 | C15 | H23 | 120.4° | 120.0° |
| C12 | C14 | H22 | H23 | 118.6° | 120.1° |
| C12 | C14 | C15 | C16 | 62.9° | 90.0° |
| C12 | C14 | C15 | S1 | 117.8° | 90.3° |
| C14 | C12 | N3 | C7 | 121.9° | 85.0° |
| C14 | C12 | C13 | N4 | 126.4° | 60.0° |
| H21 | C12 | C13 | O5 | 25.7° | 120.0° |
| H21 | C12 | C14 | C15 | 40.5° | 55.0° |
| H21 | C12 | C14 | H22 | 160.9° | 175.0° |
| H21 | C12 | C14 | H23 | 80.0° | 64.9° |
| H21 | C12 | N3 | C7 | 7.9° | 34.9° |
| H21 | C12 | C13 | N4 | 118.1° | 59.9° |
| O5 | C13 | N4 | C23 | 45.1° | 0.1° |
| O5 | C13 | N4 | H31 | 134.9° | 180.0° |
| C15 | C14 | H22 | H23 | 118.7° | 120.0° |
| C14 | C15 | C16 | S1 | 179.3° | 179.8° |
| C14 | C15 | C16 | C17 | 178.7° | 180.0° |
| C14 | C15 | C16 | H24 | 1.3° | 0.0° |
| C14 | C15 | S1 | C18 | 179.3° | 179.9° |
| H22 | C14 | C15 | C16 | 57.5° | 30.0° |
| H22 | C14 | C15 | S1 | 121.8° | 149.7° |
| H23 | C14 | C15 | C16 | 176.7° | 150.0° |
| H23 | C14 | C15 | S1 | 2.6° | 29.7° |
| C15 | C16 | C17 | H24 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | H25 | 179.1° | 180.0° |
| C16 | C15 | S1 | C18 | 0.2° | 0.3° |
| S1 | C15 | C16 | C17 | 0.6° | 0.2° |
| S1 | C15 | C16 | H24 | 179.4° | 179.8° |
| C15 | S1 | C18 | C17 | 0.3° | 0.3° |
| C15 | S1 | C18 | H26 | 179.6° | 179.9° |
| C16 | C17 | C18 | H25 | 180.0° | 180.0° |
| C16 | C17 | C18 | S1 | 0.8° | 0.2° |
| C16 | C17 | C18 | H26 | 179.2° | 180.0° |
| H24 | C16 | C17 | C18 | 179.1° | 180.0° |
| H24 | C16 | C17 | H25 | 0.9° | 0.0° |
| C17 | C18 | S1 | H26 | 180.0° | 179.8° |
| H25 | C17 | C18 | S1 | 179.2° | 179.8° |
| H25 | C17 | C18 | H26 | 0.8° | 0.0° |
| C23 | C19 | C20 | H27 | 120.0° | 120.0° |
| C23 | C19 | C20 | H28 | 120.0° | 120.0° |
| C23 | C19 | C20 | C21 | 36.8° | 90.0° |
| C23 | C19 | C20 | S2 | 143.3° | 90.3° |
| C19 | C23 | N4 | C25 | 122.0° | 120.0° |
| C19 | C23 | N4 | H32 | 119.0° | 119.9° |
| C19 | C23 | C25 | H32 | 119.6° | 120.0° |
| C19 | C23 | C25 | C26 | 153.6° | 65.0° |
| C19 | C23 | C25 | O6 | 32.7° | 55.0° |
| C23 | C19 | H27 | H28 | 120.0° | 120.0° |
| C19 | C23 | N4 | H31 | 11.3° | 95.1° |
| C19 | C23 | C25 | H34 | 87.1° | 175.0° |
| C19 | C23 | N4 | C13 | 168.7° | 85.0° |
| C19 | C20 | C21 | S2 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 180.0° | 180.0° |
| C20 | C19 | C23 | N4 | 46.5° | 65.0° |
| C20 | C19 | C23 | C25 | 167.5° | 175.0° |
| C19 | C20 | S2 | C24 | 180.0° | 179.9° |
| C20 | C19 | H27 | H28 | 120.0° | 120.0° |
| C19 | C20 | C21 | H29 | 0.0° | 0.1° |
| C20 | C19 | C23 | H32 | 73.0° | 55.0° |
| C20 | C21 | C22 | H29 | 180.0° | 179.9° |
| C20 | C21 | C22 | C24 | 0.0° | 0.0° |
| C21 | C20 | S2 | C24 | 0.1° | 0.3° |
| C21 | C20 | C19 | H27 | 83.2° | 150.1° |
| C21 | C20 | C19 | H28 | 156.8° | 30.0° |
| C20 | C21 | C22 | H30 | 180.0° | 180.0° |
| S2 | C20 | C21 | C22 | 0.0° | 0.2° |
| C20 | S2 | C24 | C22 | 0.1° | 0.3° |
| S2 | C20 | C19 | H27 | 96.8° | 29.7° |
| S2 | C20 | C19 | H28 | 23.2° | 149.7° |
| S2 | C20 | C21 | H29 | 180.0° | 179.7° |
| C20 | S2 | C24 | H33 | 180.0° | 179.9° |
| C21 | C22 | C24 | H30 | 180.0° | 180.0° |
| C21 | C22 | C24 | S2 | 0.0° | 0.3° |
| C21 | C22 | C24 | H33 | 180.0° | 180.0° |
| C22 | C24 | S2 | H33 | 180.0° | 179.7° |
| C24 | C22 | C21 | H29 | 180.0° | 180.0° |
| N4 | C23 | C25 | H32 | 119.4° | 120.1° |
| N4 | C23 | C25 | C26 | 85.3° | 175.0° |
| N4 | C23 | C25 | O6 | 153.7° | 65.0° |
| N4 | C23 | C19 | H27 | 73.5° | 175.0° |
| N4 | C23 | C19 | H28 | 166.5° | 55.0° |
| C23 | N4 | H31 | C13 | 180.0° | 179.9° |
| N4 | C23 | C25 | H34 | 33.9° | 55.1° |
| C23 | C25 | C26 | O6 | 121.0° | 120.0° |
| C23 | C25 | C26 | H34 | 119.3° | 119.9° |
| C23 | C25 | O6 | H34 | 119.1° | 120.0° |
| C23 | C25 | C26 | N5 | 126.8° | 175.0° |
| C25 | C23 | C19 | H27 | 47.5° | 55.0° |
| C25 | C23 | C19 | H28 | 72.5° | 65.0° |
| C25 | C23 | N4 | H31 | 133.3° | 24.9° |
| C23 | C25 | O6 | H35 | 180.0° | 60.1° |
| C23 | C25 | C26 | H36 | 109.4° | 55.0° |
| C23 | C25 | C26 | H37 | 3.0° | 65.0° |
| C25 | C23 | N4 | C13 | 46.7° | 155.0° |
| S2 | C24 | C22 | H30 | 180.0° | 179.7° |
| C26 | C25 | O6 | H34 | 119.0° | 120.0° |
| C25 | C26 | N5 | H36 | 123.8° | 120.0° |
| C25 | C26 | N5 | H37 | 123.8° | 119.9° |
| C25 | C26 | N5 | C27 | 125.9° | 180.0° |
| C26 | C25 | C23 | H32 | 34.1° | 54.9° |
| C26 | C25 | O6 | H35 | 58.0° | 60.0° |
| C25 | C26 | H36 | H37 | 105.6° | 120.0° |
| C25 | C26 | N5 | H38 | 109.8° | 56.0° |
| O6 | C25 | C26 | N5 | 5.8° | 65.0° |
| O6 | C25 | C23 | H32 | 86.9° | 175.0° |
| O6 | C25 | C26 | H36 | 129.6° | 175.0° |
| O6 | C25 | C26 | H37 | 118.0° | 55.0° |
| C26 | N5 | C27 | H38 | 124.3° | 124.0° |
| C26 | N5 | C27 | C28 | 158.8° | 155.0° |
| C26 | N5 | C27 | C31 | 38.7° | 85.0° |
| N5 | C26 | C25 | H34 | 113.9° | 55.0° |
| N5 | C26 | H36 | H37 | 105.6° | 120.0° |
| C26 | N5 | C27 | H39 | 81.4° | 35.0° |
| N5 | C27 | C28 | C31 | 120.1° | 120.1° |
| N5 | C27 | C28 | H39 | 120.3° | 119.9° |
| N5 | C27 | C31 | H39 | 120.6° | 119.9° |
| N5 | C27 | C28 | C29 | 54.4° | 64.9° |
| N5 | C27 | C31 | O7 | 110.9° | 0.0° |
| N5 | C27 | C31 | O8 | 69.1° | 180.0° |
| C27 | N5 | C26 | H36 | 2.1° | 60.0° |
| C27 | N5 | C26 | H37 | 110.3° | 60.1° |
| N5 | C27 | C28 | H40 | 65.8° | 55.1° |
| N5 | C27 | C28 | H41 | 174.6° | 175.0° |
| C28 | C27 | C31 | H39 | 119.4° | 120.0° |
| C27 | C28 | C29 | H40 | 120.2° | 120.0° |
| C27 | C28 | C29 | H41 | 120.2° | 120.0° |
| C27 | C28 | C29 | C30 | 125.7° | 180.0° |
| C28 | C27 | C31 | O7 | 129.1° | 120.0° |
| C28 | C27 | C31 | O8 | 50.9° | 60.0° |
| C28 | C27 | N5 | H38 | 76.9° | 31.0° |
| C27 | C28 | H40 | H41 | 119.3° | 119.9° |
| C27 | C28 | C29 | H42 | 114.1° | 60.0° |
| C27 | C28 | C29 | H43 | 5.5° | 59.9° |
| C31 | C27 | C28 | C29 | 174.5° | 175.0° |
| C27 | C31 | O7 | O8 | 180.0° | 180.0° |
| C31 | C27 | N5 | H38 | 163.0° | 151.0° |
| C31 | C27 | C28 | H40 | 54.3° | 65.0° |
| C31 | C27 | C28 | H41 | 65.3° | 54.9° |
| C27 | C31 | O8 | H47 | 180.0° | 180.0° |
| C28 | C29 | C30 | H42 | 120.2° | 119.9° |
| C28 | C29 | C30 | H43 | 120.2° | 120.0° |
| C29 | C28 | C27 | H39 | 65.9° | 55.0° |
| C29 | C28 | H40 | H41 | 119.3° | 120.1° |
| C28 | C29 | H42 | H43 | 119.3° | 120.0° |
| C28 | C29 | C30 | H44 | 180.0° | 60.1° |
| C28 | C29 | C30 | H45 | 60.0° | 60.0° |
| C28 | C29 | C30 | H46 | 60.0° | 180.0° |
| C30 | C29 | C28 | H40 | 5.5° | 60.0° |
| C30 | C29 | C28 | H41 | 114.1° | 60.0° |
| C30 | C29 | H42 | H43 | 119.3° | 120.1° |
| C29 | C30 | H44 | H45 | 120.0° | 120.0° |
| C29 | C30 | H44 | H46 | 120.0° | 120.0° |
| C29 | C30 | H45 | H46 | 119.9° | 120.0° |
| O7 | C31 | C27 | H39 | 9.7° | 120.0° |
| O7 | C31 | O8 | H47 | 0.0° | 0.0° |
| O8 | C31 | C27 | H39 | 170.3° | 60.0° |
| H27 | C19 | C23 | H32 | 167.1° | 65.0° |
| H28 | C19 | C23 | H32 | 47.1° | 175.0° |
| H29 | C21 | C22 | H30 | 0.0° | 0.0° |
| H30 | C22 | C24 | H33 | 0.0° | 0.0° |
| H31 | N4 | C23 | H32 | 107.7° | 145.0° |
| H32 | C23 | C25 | H34 | 153.3° | 65.0° |
| H32 | C23 | N4 | C13 | 72.3° | 34.9° |
| H34 | C25 | O6 | H35 | 61.0° | 180.0° |
| H34 | C25 | C26 | H36 | 9.9° | 64.9° |
| H34 | C25 | C26 | H37 | 122.3° | 175.0° |
| H36 | C26 | N5 | H38 | 126.4° | 176.0° |
| H37 | C26 | N5 | H38 | 14.0° | 63.9° |
| H38 | N5 | C27 | H39 | 42.9° | 89.0° |
| H39 | C27 | C28 | H40 | 173.8° | 175.0° |
| H39 | C27 | C28 | H41 | 54.3° | 65.1° |
| H40 | C28 | C29 | H42 | 125.7° | 180.0° |
| H40 | C28 | C29 | H43 | 114.8° | 60.0° |
| H41 | C28 | C29 | H42 | 6.1° | 60.0° |
| H41 | C28 | C29 | H43 | 125.7° | 179.9° |
| H42 | C29 | C30 | H44 | 59.8° | 180.0° |
| H42 | C29 | C30 | H45 | 179.8° | 60.0° |
| H42 | C29 | C30 | H46 | 60.2° | 60.0° |
| H43 | C29 | C30 | H44 | 59.8° | 60.0° |
| H43 | C29 | C30 | H45 | 60.3° | 180.0° |
| H43 | C29 | C30 | H46 | 179.8° | 60.0° |
| H44 | C30 | H45 | H46 | 120.0° | 120.0° |
