PRD_001212
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | S1 | sing | 1.81Å | 1.78Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.48Å | 1.47Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.26Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | N3 | sing | 1.47Å | 1.44Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 1.01Å | 1.00Å | |
| N3 | H19 | sing | 1.01Å | 1.00Å | |
| N3 | H20 | sing | 1.01Å | 1.00Å | |
| N4 | C12 | sing | 1.48Å | 1.47Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| N5 | C18 | sing | 1.48Å | 1.48Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | O5 | doub | 1.21Å | 1.18Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | O6 | doub | 1.21Å | 1.23Å | |
| C21 | O7 | sing | 1.34Å | 1.25Å | |
| O7 | H36 | sing | 0.97Å | 0.95Å | |
| N6 | C22 | sing | 1.48Å | 1.43Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | O8 | doub | 1.21Å | 1.25Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | O9 | doub | 1.21Å | 1.25Å | |
| C25 | N7 | sing | 1.35Å | 1.32Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| N8 | C26 | sing | 1.48Å | 1.49Å | |
| N8 | H43 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.57Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | O10 | doub | 1.21Å | 1.21Å | |
| C28 | S2 | sing | 1.81Å | 1.76Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| N9 | H47 | sing | 0.97Å | 1.00Å | |
| N9 | H48 | sing | 0.97Å | 1.00Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | N2 | sing | 1.37Å | 1.34Å | |
| S1 | S2 | sing | 2.05Å | 2.02Å | |
| C7 | N4 | sing | 1.36Å | 1.29Å | |
| C13 | N5 | sing | 1.37Å | 1.35Å | |
| C19 | N6 | sing | 1.36Å | 1.31Å | |
| C23 | N8 | sing | 1.37Å | 1.34Å | |
| C27 | N9 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 123.0° | 120.0° |
| O1 | C1 | N1 | 124.2° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 112.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 117.4° | 120.0° |
| N1 | C3 | C4 | 114.9° | 109.5° |
| N1 | C3 | C5 | 109.2° | 109.5° |
| N1 | C3 | H5 | 108.3° | 109.4° |
| C3 | N1 | C1 | 125.1° | 120.0° |
| H4 | N1 | C1 | 117.4° | 120.0° |
| C4 | C3 | C5 | 109.4° | 109.5° |
| C4 | C3 | H5 | 107.4° | 109.4° |
| C3 | C4 | O2 | 125.3° | 120.7° |
| C3 | C4 | N2 | 112.8° | 118.6° |
| C5 | C3 | H5 | 107.4° | 109.5° |
| C3 | C5 | S1 | 113.5° | 109.4° |
| C3 | C5 | H6 | 108.5° | 109.5° |
| C3 | C5 | H7 | 108.5° | 109.4° |
| O2 | C4 | N2 | 121.9° | 120.7° |
| S1 | C5 | H6 | 108.4° | 109.5° |
| S1 | C5 | H7 | 108.5° | 109.5° |
| C5 | S1 | S2 | 106.6° | 103.0° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| C6 | N2 | H8 | 120.4° | 122.5° |
| N2 | C6 | C7 | 107.2° | 108.6° |
| N2 | C6 | C8 | 105.3° | 109.7° |
| N2 | C6 | H9 | 110.7° | 109.6° |
| C6 | N2 | C4 | 119.1° | 115.0° |
| H8 | N2 | C4 | 120.4° | 122.5° |
| C7 | C6 | C8 | 112.8° | 109.6° |
| C7 | C6 | H9 | 110.6° | 109.6° |
| C6 | C7 | O3 | 120.3° | 120.4° |
| C6 | C7 | N4 | 114.8° | 119.1° |
| C8 | C6 | H9 | 110.1° | 109.7° |
| C6 | C8 | C9 | 106.1° | 109.5° |
| C6 | C8 | H10 | 110.3° | 109.5° |
| C6 | C8 | H11 | 110.3° | 109.5° |
| O3 | C7 | N4 | 124.7° | 120.5° |
| C9 | C8 | H10 | 110.3° | 109.4° |
| C9 | C8 | H11 | 110.3° | 109.5° |
| C8 | C9 | C10 | 114.4° | 109.5° |
| C8 | C9 | H12 | 108.2° | 109.4° |
| C8 | C9 | H13 | 108.2° | 109.4° |
| H10 | C8 | H11 | 109.4° | 109.4° |
| C10 | C9 | H12 | 108.2° | 109.5° |
| C10 | C9 | H13 | 108.2° | 109.5° |
| C9 | C10 | C11 | 106.6° | 109.4° |
| C9 | C10 | H14 | 110.2° | 109.5° |
| C9 | C10 | H15 | 110.2° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| C11 | C10 | H14 | 110.2° | 109.5° |
| C11 | C10 | H15 | 110.2° | 109.5° |
| C10 | C11 | N3 | 110.5° | 109.5° |
| C10 | C11 | H16 | 109.2° | 109.5° |
| C10 | C11 | H17 | 109.2° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| N3 | C11 | H16 | 109.2° | 109.4° |
| N3 | C11 | H17 | 109.2° | 109.5° |
| C11 | N3 | H18 | 109.5° | 109.5° |
| C11 | N3 | H19 | 109.5° | 109.5° |
| C11 | N3 | H20 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | N3 | H19 | 109.5° | 109.4° |
| H18 | N3 | H20 | 109.5° | 109.5° |
| H19 | N3 | H20 | 109.4° | 109.4° |
| C12 | N4 | H21 | 116.5° | 121.8° |
| N4 | C12 | C13 | 111.7° | 108.8° |
| N4 | C12 | C14 | 104.4° | 109.6° |
| N4 | C12 | H22 | 109.2° | 109.6° |
| C12 | N4 | C7 | 126.9° | 116.4° |
| H21 | N4 | C7 | 116.6° | 121.8° |
| C13 | C12 | C14 | 114.6° | 109.6° |
| C13 | C12 | H22 | 108.6° | 109.5° |
| C12 | C13 | O4 | 118.3° | 120.6° |
| C12 | C13 | N5 | 115.4° | 118.8° |
| C14 | C12 | H22 | 108.2° | 109.7° |
| C12 | C14 | C15 | 108.4° | 109.5° |
| C12 | C14 | C16 | 111.2° | 109.5° |
| C12 | C14 | H23 | 107.9° | 109.5° |
| O4 | C13 | N5 | 126.3° | 120.6° |
| C15 | C14 | C16 | 112.7° | 109.5° |
| C15 | C14 | H23 | 108.2° | 109.5° |
| C14 | C15 | C17 | 110.7° | 109.5° |
| C14 | C15 | H24 | 109.2° | 109.5° |
| C14 | C15 | H25 | 109.1° | 109.5° |
| C16 | C14 | H23 | 108.2° | 109.5° |
| C14 | C16 | H26 | 109.5° | 109.5° |
| C14 | C16 | H27 | 109.5° | 109.4° |
| C14 | C16 | H28 | 109.4° | 109.5° |
| C17 | C15 | H24 | 109.2° | 109.5° |
| C17 | C15 | H25 | 109.2° | 109.4° |
| C15 | C17 | H29 | 109.5° | 109.5° |
| C15 | C17 | H30 | 109.4° | 109.5° |
| C15 | C17 | H31 | 109.5° | 109.5° |
| H24 | C15 | H25 | 109.4° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.5° |
| H26 | C16 | H28 | 109.5° | 109.4° |
| H27 | C16 | H28 | 109.4° | 109.5° |
| H29 | C17 | H30 | 109.5° | 109.4° |
| H29 | C17 | H31 | 109.5° | 109.4° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| C18 | N5 | H32 | 119.6° | 122.5° |
| N5 | C18 | C19 | 113.2° | 108.5° |
| N5 | C18 | C20 | 111.8° | 109.6° |
| N5 | C18 | H33 | 108.3° | 109.6° |
| C18 | N5 | C13 | 120.8° | 115.0° |
| H32 | N5 | C13 | 119.6° | 122.5° |
| C19 | C18 | C20 | 107.6° | 109.6° |
| C19 | C18 | H33 | 108.3° | 109.6° |
| C18 | C19 | O5 | 114.2° | 120.4° |
| C18 | C19 | N6 | 119.5° | 119.1° |
| C20 | C18 | H33 | 107.5° | 109.8° |
| C18 | C20 | C21 | 116.3° | 109.5° |
| C18 | C20 | H34 | 107.7° | 109.5° |
| C18 | C20 | H35 | 107.7° | 109.5° |
| O5 | C19 | N6 | 126.3° | 120.5° |
| C21 | C20 | H34 | 107.7° | 109.5° |
| C21 | C20 | H35 | 107.7° | 109.4° |
| C20 | C21 | O6 | 111.2° | 120.0° |
| C20 | C21 | O7 | 119.9° | 120.0° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| O6 | C21 | O7 | 128.9° | 120.0° |
| C21 | O7 | H36 | 109.5° | 117.0° |
| C22 | N6 | H37 | 119.9° | 121.9° |
| N6 | C22 | C23 | 107.2° | 108.9° |
| N6 | C22 | C24 | 114.7° | 109.5° |
| N6 | C22 | H38 | 109.6° | 109.6° |
| C22 | N6 | C19 | 120.1° | 116.4° |
| H37 | N6 | C19 | 120.0° | 121.8° |
| C23 | C22 | C24 | 108.0° | 109.6° |
| C23 | C22 | H38 | 108.8° | 109.6° |
| C22 | C23 | O8 | 117.9° | 120.6° |
| C22 | C23 | N8 | 113.5° | 118.7° |
| C24 | C22 | H38 | 108.3° | 109.7° |
| C22 | C24 | C25 | 102.7° | 109.4° |
| C22 | C24 | H39 | 111.1° | 109.5° |
| C22 | C24 | H40 | 111.1° | 109.4° |
| O8 | C23 | N8 | 128.1° | 120.7° |
| C25 | C24 | H39 | 111.2° | 109.4° |
| C25 | C24 | H40 | 111.1° | 109.5° |
| C24 | C25 | O9 | 122.1° | 120.1° |
| C24 | C25 | N7 | 116.1° | 119.9° |
| H39 | C24 | H40 | 109.5° | 109.5° |
| O9 | C25 | N7 | 121.8° | 120.0° |
| C25 | N7 | H41 | 120.0° | 120.1° |
| C25 | N7 | H42 | 120.0° | 120.0° |
| H41 | N7 | H42 | 120.0° | 119.9° |
| C26 | N8 | H43 | 120.2° | 122.5° |
| N8 | C26 | C27 | 107.3° | 109.6° |
| N8 | C26 | C28 | 111.5° | 108.6° |
| N8 | C26 | H44 | 109.8° | 109.6° |
| C26 | N8 | C23 | 119.7° | 115.0° |
| H43 | N8 | C23 | 120.1° | 122.5° |
| C27 | C26 | C28 | 110.2° | 109.6° |
| C27 | C26 | H44 | 108.8° | 109.6° |
| C26 | C27 | O10 | 118.7° | 120.0° |
| C26 | C27 | N9 | 124.3° | 120.0° |
| C28 | C26 | H44 | 109.3° | 109.8° |
| C26 | C28 | S2 | 113.2° | 109.4° |
| C26 | C28 | H45 | 108.5° | 109.5° |
| C26 | C28 | H46 | 108.5° | 109.5° |
| O10 | C27 | N9 | 117.0° | 120.0° |
| S2 | C28 | H45 | 108.5° | 109.5° |
| S2 | C28 | H46 | 108.5° | 109.5° |
| C28 | S2 | S1 | 105.9° | 103.0° |
| H45 | C28 | H46 | 109.5° | 109.5° |
| H47 | N9 | H48 | 120.0° | 120.0° |
| H47 | N9 | C27 | 120.0° | 120.0° |
| H48 | N9 | C27 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.5° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 0.0° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 6.3° | 0.0° |
| O1 | C1 | N1 | H4 | 173.7° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 173.1° | 179.7° |
| C2 | C1 | N1 | H4 | 6.9° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.4° | 179.7° |
| H2 | C2 | C1 | N1 | 60.5° | 59.7° |
| H3 | C2 | C1 | N1 | 59.4° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | C5 | 123.2° | 120.1° |
| N1 | C3 | C4 | H5 | 120.6° | 119.9° |
| N1 | C3 | C5 | H5 | 117.2° | 120.0° |
| N1 | C3 | C4 | O2 | 85.2° | 106.8° |
| N1 | C3 | C5 | S1 | 173.5° | 8.0° |
| N1 | C3 | C5 | H6 | 52.9° | 112.0° |
| N1 | C3 | C5 | H7 | 65.9° | 128.0° |
| N1 | C3 | C4 | N2 | 98.3° | 73.2° |
| H4 | N1 | C3 | C4 | 98.0° | 95.1° |
| H4 | N1 | C3 | C5 | 25.4° | 25.0° |
| H4 | N1 | C3 | H5 | 142.0° | 145.0° |
| C4 | C3 | C5 | H5 | 116.2° | 120.0° |
| C3 | C4 | O2 | N2 | 176.2° | 180.0° |
| C4 | C3 | C5 | S1 | 59.9° | 128.0° |
| C4 | C3 | C5 | H6 | 179.5° | 8.0° |
| C4 | C3 | C5 | H7 | 60.7° | 112.0° |
| C3 | C4 | N2 | C6 | 177.7° | 180.0° |
| C3 | C4 | N2 | H8 | 2.3° | 0.1° |
| C4 | C3 | N1 | C1 | 82.1° | 85.0° |
| C5 | C3 | C4 | O2 | 38.0° | 13.3° |
| C3 | C5 | S1 | H6 | 120.6° | 120.0° |
| C3 | C5 | S1 | H7 | 120.6° | 120.0° |
| C3 | C5 | H6 | H7 | 118.2° | 120.0° |
| C5 | C3 | N1 | C1 | 154.6° | 155.0° |
| C5 | C3 | C4 | N2 | 138.5° | 166.8° |
| C3 | C5 | S1 | S2 | 82.8° | 127.7° |
| H5 | C3 | C4 | O2 | 154.2° | 133.3° |
| H5 | C3 | C5 | S1 | 56.3° | 112.0° |
| H5 | C3 | C5 | H6 | 64.3° | 128.0° |
| H5 | C3 | C5 | H7 | 176.9° | 8.0° |
| H5 | C3 | N1 | C1 | 38.0° | 34.9° |
| H5 | C3 | C4 | N2 | 22.3° | 46.7° |
| O2 | C4 | N2 | C6 | 1.1° | 0.0° |
| O2 | C4 | N2 | H8 | 178.9° | 180.0° |
| S1 | C5 | H6 | H7 | 118.2° | 120.1° |
| C5 | S1 | S2 | C28 | 109.5° | 141.1° |
| H6 | C5 | S1 | S2 | 37.9° | 7.7° |
| H7 | C5 | S1 | S2 | 156.6° | 112.3° |
| C6 | N2 | H8 | C4 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 115.4° | 119.8° |
| N2 | C6 | C7 | H9 | 120.8° | 119.7° |
| N2 | C6 | C8 | H9 | 119.4° | 120.4° |
| N2 | C6 | C7 | O3 | 26.7° | 28.8° |
| N2 | C6 | C8 | C9 | 59.3° | 53.0° |
| N2 | C6 | C8 | H10 | 60.2° | 67.0° |
| N2 | C6 | C8 | H11 | 178.8° | 173.1° |
| N2 | C6 | C7 | N4 | 156.7° | 151.1° |
| H8 | N2 | C6 | C7 | 81.8° | 87.0° |
| H8 | N2 | C6 | C8 | 38.6° | 153.2° |
| H8 | N2 | C6 | H9 | 157.5° | 32.7° |
| C7 | C6 | C8 | H9 | 124.1° | 120.4° |
| C6 | C7 | O3 | N4 | 176.2° | 180.0° |
| C7 | C6 | C8 | C9 | 175.9° | 172.1° |
| C7 | C6 | C8 | H10 | 56.4° | 52.2° |
| C7 | C6 | C8 | H11 | 64.6° | 67.8° |
| C6 | C7 | N4 | C12 | 178.9° | 179.8° |
| C6 | C7 | N4 | H21 | 1.1° | 0.2° |
| C7 | C6 | N2 | C4 | 98.2° | 93.0° |
| C8 | C6 | C7 | O3 | 88.7° | 148.7° |
| C6 | C8 | C9 | H10 | 119.5° | 120.0° |
| C6 | C8 | C9 | H11 | 119.5° | 120.1° |
| C6 | C8 | H10 | H11 | 121.5° | 120.0° |
| C6 | C8 | C9 | C10 | 160.2° | 179.9° |
| C6 | C8 | C9 | H12 | 39.5° | 60.0° |
| C6 | C8 | C9 | H13 | 79.0° | 59.9° |
| C8 | C6 | N2 | C4 | 141.4° | 26.8° |
| C8 | C6 | C7 | N4 | 87.9° | 31.3° |
| H9 | C6 | C7 | O3 | 147.5° | 90.8° |
| H9 | C6 | C8 | C9 | 60.1° | 67.5° |
| H9 | C6 | C8 | H10 | 179.6° | 172.6° |
| H9 | C6 | C8 | H11 | 59.4° | 52.6° |
| H9 | C6 | N2 | C4 | 22.5° | 147.3° |
| H9 | C6 | C7 | N4 | 35.9° | 89.2° |
| O3 | C7 | N4 | C12 | 4.7° | 0.2° |
| O3 | C7 | N4 | H21 | 175.3° | 179.8° |
| C9 | C8 | H10 | H11 | 121.6° | 120.0° |
| C8 | C9 | C10 | H12 | 120.7° | 120.0° |
| C8 | C9 | C10 | H13 | 120.7° | 120.0° |
| C8 | C9 | H12 | H13 | 117.7° | 119.9° |
| C8 | C9 | C10 | C11 | 135.3° | 180.0° |
| C8 | C9 | C10 | H14 | 105.2° | 60.0° |
| C8 | C9 | C10 | H15 | 15.7° | 60.0° |
| H10 | C8 | C9 | C10 | 80.3° | 60.0° |
| H10 | C8 | C9 | H12 | 159.0° | 180.0° |
| H10 | C8 | C9 | H13 | 40.4° | 60.0° |
| H11 | C8 | C9 | C10 | 40.7° | 60.0° |
| H11 | C8 | C9 | H12 | 80.0° | 60.0° |
| H11 | C8 | C9 | H13 | 161.5° | 180.0° |
| C10 | C9 | H12 | H13 | 117.7° | 120.1° |
| C9 | C10 | C11 | H14 | 119.6° | 120.0° |
| C9 | C10 | C11 | H15 | 119.5° | 120.0° |
| C9 | C10 | H14 | H15 | 121.3° | 119.9° |
| C9 | C10 | C11 | N3 | 141.1° | 180.0° |
| C9 | C10 | C11 | H16 | 98.7° | 60.0° |
| C9 | C10 | C11 | H17 | 21.0° | 60.0° |
| H12 | C9 | C10 | C11 | 14.5° | 60.0° |
| H12 | C9 | C10 | H14 | 134.1° | 180.0° |
| H12 | C9 | C10 | H15 | 105.0° | 60.0° |
| H13 | C9 | C10 | C11 | 104.0° | 60.1° |
| H13 | C9 | C10 | H14 | 15.6° | 60.0° |
| H13 | C9 | C10 | H15 | 136.5° | 179.9° |
| C11 | C10 | H14 | H15 | 121.3° | 120.1° |
| C10 | C11 | N3 | H16 | 120.2° | 120.0° |
| C10 | C11 | N3 | H17 | 120.2° | 120.0° |
| C10 | C11 | H16 | H17 | 119.5° | 120.1° |
| C10 | C11 | N3 | H18 | 180.0° | 180.0° |
| C10 | C11 | N3 | H19 | 60.0° | 60.0° |
| C10 | C11 | N3 | H20 | 60.0° | 60.0° |
| H14 | C10 | C11 | N3 | 21.6° | 60.0° |
| H14 | C10 | C11 | H16 | 141.7° | 180.0° |
| H14 | C10 | C11 | H17 | 98.6° | 60.0° |
| H15 | C10 | C11 | N3 | 99.3° | 60.0° |
| H15 | C10 | C11 | H16 | 20.8° | 60.0° |
| H15 | C10 | C11 | H17 | 140.5° | 180.0° |
| N3 | C11 | H16 | H17 | 119.5° | 120.0° |
| C11 | N3 | H18 | H19 | 120.0° | 120.0° |
| C11 | N3 | H18 | H20 | 120.0° | 120.1° |
| C11 | N3 | H19 | H20 | 120.0° | 120.0° |
| H16 | C11 | N3 | H18 | 59.8° | 60.0° |
| H16 | C11 | N3 | H19 | 179.9° | 180.0° |
| H16 | C11 | N3 | H20 | 60.2° | 60.0° |
| H17 | C11 | N3 | H18 | 59.8° | 59.9° |
| H17 | C11 | N3 | H19 | 60.2° | 60.0° |
| H17 | C11 | N3 | H20 | 179.8° | 180.0° |
| H18 | N3 | H19 | H20 | 120.0° | 120.0° |
| C12 | N4 | H21 | C7 | 180.0° | 180.0° |
| N4 | C12 | C13 | C14 | 118.5° | 119.8° |
| N4 | C12 | C13 | H22 | 120.5° | 119.8° |
| N4 | C12 | C14 | H22 | 116.2° | 120.3° |
| N4 | C12 | C13 | O4 | 159.8° | 26.9° |
| N4 | C12 | C14 | C15 | 63.9° | 175.0° |
| N4 | C12 | C14 | C16 | 171.7° | 65.0° |
| N4 | C12 | C14 | H23 | 53.1° | 55.0° |
| N4 | C12 | C13 | N5 | 20.3° | 153.1° |
| H21 | N4 | C12 | C13 | 120.8° | 64.5° |
| H21 | N4 | C12 | C14 | 3.6° | 55.4° |
| H21 | N4 | C12 | H22 | 119.0° | 175.8° |
| C13 | C12 | C14 | H22 | 121.3° | 120.3° |
| C12 | C13 | O4 | N5 | 180.0° | 179.9° |
| C13 | C12 | C14 | C15 | 173.6° | 65.6° |
| C13 | C12 | C14 | C16 | 49.1° | 54.3° |
| C13 | C12 | C14 | H23 | 69.4° | 174.4° |
| C12 | C13 | N5 | C18 | 177.1° | 179.9° |
| C12 | C13 | N5 | H32 | 2.9° | 0.1° |
| C13 | C12 | N4 | C7 | 59.2° | 115.5° |
| C14 | C12 | C13 | O4 | 81.8° | 93.0° |
| C12 | C14 | C15 | C16 | 123.6° | 120.0° |
| C12 | C14 | C15 | H23 | 116.8° | 120.0° |
| C12 | C14 | C16 | H23 | 118.4° | 120.0° |
| C12 | C14 | C15 | C17 | 49.8° | 65.0° |
| C12 | C14 | C15 | H24 | 70.4° | 175.0° |
| C12 | C14 | C15 | H25 | 170.0° | 55.0° |
| C12 | C14 | C16 | H26 | 180.0° | 60.0° |
| C12 | C14 | C16 | H27 | 60.0° | 180.0° |
| C12 | C14 | C16 | H28 | 60.0° | 60.0° |
| C14 | C12 | N4 | C7 | 176.4° | 124.6° |
| C14 | C12 | C13 | N5 | 98.2° | 87.1° |
| H22 | C12 | C13 | O4 | 39.3° | 146.7° |
| H22 | C12 | C14 | C15 | 52.3° | 54.6° |
| H22 | C12 | C14 | C16 | 72.2° | 174.6° |
| H22 | C12 | C14 | H23 | 169.3° | 65.3° |
| H22 | C12 | N4 | C7 | 61.0° | 4.2° |
| H22 | C12 | C13 | N5 | 140.7° | 33.3° |
| O4 | C13 | N5 | C18 | 2.9° | 0.0° |
| O4 | C13 | N5 | H32 | 177.0° | 180.0° |
| C15 | C14 | C16 | H23 | 119.6° | 120.0° |
| C14 | C15 | C17 | H24 | 120.2° | 120.0° |
| C14 | C15 | C17 | H25 | 120.2° | 120.0° |
| C14 | C15 | H24 | H25 | 119.4° | 120.0° |
| C15 | C14 | C16 | H26 | 58.0° | 60.0° |
| C15 | C14 | C16 | H27 | 178.0° | 60.0° |
| C15 | C14 | C16 | H28 | 62.0° | 180.0° |
| C14 | C15 | C17 | H29 | 180.0° | 180.0° |
| C14 | C15 | C17 | H30 | 60.0° | 60.0° |
| C14 | C15 | C17 | H31 | 60.0° | 60.0° |
| C16 | C14 | C15 | C17 | 73.8° | 175.0° |
| C16 | C14 | C15 | H24 | 166.0° | 55.0° |
| C16 | C14 | C15 | H25 | 46.4° | 65.0° |
| C14 | C16 | H26 | H27 | 120.0° | 120.0° |
| C14 | C16 | H26 | H28 | 120.0° | 120.0° |
| C14 | C16 | H27 | H28 | 120.0° | 120.0° |
| H23 | C14 | C15 | C17 | 166.7° | 55.0° |
| H23 | C14 | C15 | H24 | 46.5° | 65.1° |
| H23 | C14 | C15 | H25 | 73.1° | 174.9° |
| H23 | C14 | C16 | H26 | 61.6° | 180.0° |
| H23 | C14 | C16 | H27 | 58.4° | 60.0° |
| H23 | C14 | C16 | H28 | 178.4° | 60.0° |
| C17 | C15 | H24 | H25 | 119.4° | 120.0° |
| C15 | C17 | H29 | H30 | 120.0° | 120.0° |
| C15 | C17 | H29 | H31 | 120.0° | 120.0° |
| C15 | C17 | H30 | H31 | 120.0° | 120.0° |
| H24 | C15 | C17 | H29 | 59.8° | 59.9° |
| H24 | C15 | C17 | H30 | 179.8° | 179.9° |
| H24 | C15 | C17 | H31 | 60.2° | 60.0° |
| H25 | C15 | C17 | H29 | 59.8° | 60.0° |
| H25 | C15 | C17 | H30 | 60.2° | 60.0° |
| H25 | C15 | C17 | H31 | 179.8° | 180.0° |
| H26 | C16 | H27 | H28 | 120.0° | 120.0° |
| H29 | C17 | H30 | H31 | 120.0° | 120.0° |
| C18 | N5 | H32 | C13 | 180.0° | 180.0° |
| N5 | C18 | C19 | C20 | 124.1° | 119.7° |
| N5 | C18 | C19 | H33 | 120.0° | 119.7° |
| N5 | C18 | C20 | H33 | 118.7° | 120.5° |
| N5 | C18 | C19 | O5 | 174.4° | 29.5° |
| N5 | C18 | C20 | C21 | 49.4° | 169.0° |
| N5 | C18 | C20 | H34 | 170.4° | 49.0° |
| N5 | C18 | C20 | H35 | 71.5° | 71.1° |
| N5 | C18 | C19 | N6 | 6.5° | 150.5° |
| H32 | N5 | C18 | C19 | 60.3° | 69.6° |
| H32 | N5 | C18 | C20 | 61.4° | 170.7° |
| H32 | N5 | C18 | H33 | 179.6° | 50.1° |
| C19 | C18 | C20 | H33 | 116.4° | 120.5° |
| C18 | C19 | O5 | N6 | 179.0° | 180.0° |
| C19 | C18 | C20 | C21 | 75.5° | 72.0° |
| C19 | C18 | C20 | H34 | 45.5° | 168.0° |
| C19 | C18 | C20 | H35 | 163.5° | 48.0° |
| C18 | C19 | N6 | C22 | 178.3° | 179.9° |
| C18 | C19 | N6 | H37 | 1.7° | 0.1° |
| C19 | C18 | N5 | C13 | 119.7° | 110.4° |
| C20 | C18 | C19 | O5 | 50.4° | 149.2° |
| C18 | C20 | C21 | H34 | 121.0° | 120.0° |
| C18 | C20 | C21 | H35 | 121.0° | 120.0° |
| C18 | C20 | H34 | H35 | 116.9° | 120.0° |
| C18 | C20 | C21 | O6 | 178.4° | 7.1° |
| C18 | C20 | C21 | O7 | 2.9° | 172.8° |
| C20 | C18 | N5 | C13 | 118.5° | 9.3° |
| C20 | C18 | C19 | N6 | 130.6° | 30.8° |
| H33 | C18 | C19 | O5 | 65.5° | 90.2° |
| H33 | C18 | C20 | C21 | 168.1° | 48.5° |
| H33 | C18 | C20 | H34 | 70.9° | 71.5° |
| H33 | C18 | C20 | H35 | 47.1° | 168.4° |
| H33 | C18 | N5 | C13 | 0.3° | 129.9° |
| H33 | C18 | C19 | N6 | 113.6° | 89.8° |
| O5 | C19 | N6 | C22 | 0.7° | 0.1° |
| O5 | C19 | N6 | H37 | 179.4° | 179.9° |
| C21 | C20 | H34 | H35 | 116.9° | 120.0° |
| C20 | C21 | O6 | O7 | 178.5° | 179.9° |
| C20 | C21 | O7 | H36 | 178.4° | 180.0° |
| H34 | C20 | C21 | O6 | 60.6° | 112.9° |
| H34 | C20 | C21 | O7 | 118.1° | 67.2° |
| H35 | C20 | C21 | O6 | 57.5° | 127.1° |
| H35 | C20 | C21 | O7 | 123.9° | 52.8° |
| O6 | C21 | O7 | H36 | 0.0° | 0.1° |
| C22 | N6 | H37 | C19 | 180.0° | 180.0° |
| N6 | C22 | C23 | C24 | 124.1° | 119.8° |
| N6 | C22 | C23 | H38 | 118.5° | 119.8° |
| N6 | C22 | C24 | H38 | 122.8° | 120.3° |
| N6 | C22 | C23 | O8 | 89.8° | 21.6° |
| N6 | C22 | C24 | C25 | 171.9° | 65.0° |
| N6 | C22 | C24 | H39 | 52.9° | 54.9° |
| N6 | C22 | C24 | H40 | 69.2° | 175.0° |
| N6 | C22 | C23 | N8 | 82.4° | 158.4° |
| H37 | N6 | C22 | C23 | 14.1° | 67.0° |
| H37 | N6 | C22 | C24 | 105.8° | 52.8° |
| H37 | N6 | C22 | H38 | 132.1° | 173.1° |
| C23 | C22 | C24 | H38 | 117.7° | 120.3° |
| C22 | C23 | O8 | N8 | 170.9° | 179.9° |
| C23 | C22 | C24 | C25 | 68.7° | 175.7° |
| C23 | C22 | C24 | H39 | 172.4° | 64.4° |
| C23 | C22 | C24 | H40 | 50.2° | 55.7° |
| C22 | C23 | N8 | C26 | 177.5° | 180.0° |
| C22 | C23 | N8 | H43 | 2.5° | 0.1° |
| C23 | C22 | N6 | C19 | 165.8° | 112.9° |
| C24 | C22 | C23 | O8 | 34.3° | 98.1° |
| C22 | C24 | C25 | H39 | 118.9° | 119.9° |
| C22 | C24 | C25 | H40 | 118.9° | 120.0° |
| C22 | C24 | H39 | H40 | 123.2° | 120.0° |
| C22 | C24 | C25 | O9 | 26.1° | 0.1° |
| C22 | C24 | C25 | N7 | 153.4° | 180.0° |
| C24 | C22 | N6 | C19 | 74.2° | 127.3° |
| C24 | C22 | C23 | N8 | 153.5° | 81.8° |
| H38 | C22 | C23 | O8 | 151.7° | 141.5° |
| H38 | C22 | C24 | C25 | 49.1° | 55.3° |
| H38 | C22 | C24 | H39 | 69.9° | 175.3° |
| H38 | C22 | C24 | H40 | 168.0° | 64.7° |
| H38 | C22 | N6 | C19 | 47.9° | 6.9° |
| H38 | C22 | C23 | N8 | 36.1° | 38.6° |
| O8 | C23 | N8 | C26 | 11.2° | 0.1° |
| O8 | C23 | N8 | H43 | 168.7° | 180.0° |
| C25 | C24 | H39 | H40 | 123.2° | 120.1° |
| C24 | C25 | O9 | N7 | 179.5° | 179.9° |
| C24 | C25 | N7 | H41 | 179.5° | 0.0° |
| C24 | C25 | N7 | H42 | 0.6° | 180.0° |
| H39 | C24 | C25 | O9 | 145.0° | 120.0° |
| H39 | C24 | C25 | N7 | 34.5° | 60.1° |
| H40 | C24 | C25 | O9 | 92.8° | 119.9° |
| H40 | C24 | C25 | N7 | 87.7° | 60.0° |
| O9 | C25 | N7 | H41 | 0.0° | 179.9° |
| O9 | C25 | N7 | H42 | 180.0° | 0.1° |
| C25 | N7 | H41 | H42 | 180.0° | 180.0° |
| C26 | N8 | H43 | C23 | 180.0° | 179.9° |
| N8 | C26 | C27 | C28 | 121.5° | 119.1° |
| N8 | C26 | C27 | H44 | 118.7° | 120.4° |
| N8 | C26 | C28 | H44 | 121.5° | 119.9° |
| N8 | C26 | C27 | O10 | 150.9° | 20.0° |
| N8 | C26 | C28 | S2 | 167.3° | 135.8° |
| N8 | C26 | C28 | H45 | 46.7° | 15.7° |
| N8 | C26 | C28 | H46 | 72.2° | 104.3° |
| N8 | C26 | C27 | N9 | 29.5° | 160.0° |
| H43 | N8 | C26 | C27 | 75.5° | 54.3° |
| H43 | N8 | C26 | C28 | 45.2° | 65.4° |
| H43 | N8 | C26 | H44 | 166.4° | 174.7° |
| C27 | C26 | C28 | H44 | 119.4° | 120.4° |
| C26 | C27 | O10 | N9 | 179.6° | 180.0° |
| C27 | C26 | C28 | S2 | 73.7° | 104.5° |
| C27 | C26 | C28 | H45 | 165.7° | 135.4° |
| C27 | C26 | C28 | H46 | 46.8° | 15.5° |
| C26 | C27 | N9 | H47 | 179.6° | 0.0° |
| C26 | C27 | N9 | H48 | 0.4° | 180.0° |
| C27 | C26 | N8 | C23 | 104.5° | 125.8° |
| C28 | C26 | C27 | O10 | 87.6° | 99.1° |
| C26 | C28 | S2 | H45 | 120.6° | 120.0° |
| C26 | C28 | S2 | H46 | 120.5° | 120.0° |
| C26 | C28 | H45 | H46 | 118.3° | 120.0° |
| C26 | C28 | S2 | S1 | 101.7° | 172.3° |
| C28 | C26 | N8 | C23 | 134.8° | 114.5° |
| C28 | C26 | C27 | N9 | 92.0° | 80.9° |
| H44 | C26 | C27 | O10 | 32.1° | 140.4° |
| H44 | C26 | C28 | S2 | 45.7° | 15.9° |
| H44 | C26 | C28 | H45 | 74.8° | 104.1° |
| H44 | C26 | C28 | H46 | 166.3° | 135.9° |
| H44 | C26 | N8 | C23 | 13.6° | 5.4° |
| H44 | C26 | C27 | N9 | 148.3° | 39.6° |
| O10 | C27 | N9 | H47 | 0.0° | 180.0° |
| O10 | C27 | N9 | H48 | 180.0° | 0.0° |
| S2 | C28 | H45 | H46 | 118.3° | 120.0° |
| H45 | C28 | S2 | S1 | 18.9° | 52.2° |
| H46 | C28 | S2 | S1 | 137.8° | 67.8° |
| H47 | N9 | H48 | C27 | 180.0° | 180.0° |
