PRD_001184
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | sing | 1.45Å | 1.45Å | |
| C3 | C1 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.31Å | 1.32Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | S1 | sing | 1.81Å | 1.78Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| S1 | C8 | sing | 1.81Å | 1.78Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | C9 | sing | 1.49Å | 1.46Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C13 | sing | 1.51Å | 1.53Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C12 | sing | 1.53Å | 1.50Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.22Å | |
| C14 | S2 | sing | 1.81Å | 1.78Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | N2 | sing | 1.48Å | 1.46Å | |
| N2 | H25 | sing | 0.97Å | 1.00Å | |
| S2 | C15 | sing | 1.81Å | 1.78Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| O4 | C17 | doub | 1.21Å | 1.22Å | |
| N3 | C18 | sing | 1.42Å | 1.47Å | |
| N3 | H29 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | doub | 1.34Å | 1.32Å | |
| C18 | C21 | sing | 1.48Å | 1.52Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C19 | H30 | sing | 1.08Å | 1.08Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.22Å | 1.23Å | |
| N4 | C22 | sing | 1.48Å | 1.47Å | |
| N4 | H34 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.55Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | O6 | doub | 1.21Å | 1.22Å | |
| C24 | C25 | sing | 1.53Å | 1.49Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.37Å | 1.34Å | |
| O2 | C23 | sing | 1.34Å | 1.34Å | |
| C13 | N2 | sing | 1.36Å | 1.35Å | |
| C17 | N3 | sing | 1.37Å | 1.37Å | |
| C21 | N4 | sing | 1.36Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C1 | 112.0° | 109.6° |
| O2 | C3 | C4 | 114.3° | 109.4° |
| O2 | C3 | H3 | 105.8° | 109.4° |
| C3 | O2 | C23 | 120.6° | 117.1° |
| C1 | C3 | C4 | 113.4° | 109.5° |
| C3 | C1 | C2 | 112.9° | 109.6° |
| C3 | C1 | H1 | 108.6° | 109.4° |
| C3 | C1 | H2 | 108.6° | 109.4° |
| C1 | C3 | H3 | 105.2° | 109.5° |
| C3 | C4 | C5 | 122.0° | 120.0° |
| C4 | C3 | H3 | 105.1° | 109.4° |
| C3 | C4 | H4 | 119.0° | 120.0° |
| C6 | C5 | C4 | 117.5° | 120.0° |
| C5 | C6 | C7 | 119.5° | 109.5° |
| C6 | C5 | H5 | 121.2° | 120.0° |
| C5 | C6 | H6 | 106.9° | 109.5° |
| C5 | C6 | H7 | 106.9° | 109.5° |
| C5 | C4 | H4 | 119.0° | 120.0° |
| C4 | C5 | H5 | 121.2° | 120.0° |
| C6 | C7 | S1 | 117.1° | 109.4° |
| C7 | C6 | H6 | 106.9° | 109.5° |
| C7 | C6 | H7 | 106.9° | 109.5° |
| C6 | C7 | H8 | 107.5° | 109.5° |
| C6 | C7 | H9 | 107.5° | 109.4° |
| C7 | S1 | C8 | 109.0° | 103.0° |
| S1 | C7 | H8 | 107.5° | 109.5° |
| S1 | C7 | H9 | 107.5° | 109.5° |
| C1 | C2 | O1 | 120.7° | 120.8° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | N1 | 117.4° | 118.5° |
| O1 | C2 | N1 | 121.9° | 120.8° |
| S1 | C8 | H10 | 109.5° | 109.5° |
| S1 | C8 | H11 | 109.5° | 109.5° |
| S1 | C8 | H12 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| C9 | N1 | H13 | 117.8° | 122.8° |
| N1 | C9 | C10 | 112.2° | 109.7° |
| N1 | C9 | C13 | 109.8° | 108.4° |
| N1 | C9 | H14 | 106.7° | 109.7° |
| C9 | N1 | C2 | 124.4° | 114.5° |
| H13 | N1 | C2 | 117.8° | 122.8° |
| C10 | C9 | C13 | 115.6° | 109.7° |
| C10 | C9 | H14 | 105.8° | 109.7° |
| C9 | C10 | C11 | 116.3° | 109.5° |
| C9 | C10 | C12 | 116.0° | 109.4° |
| C9 | C10 | H15 | 103.2° | 109.5° |
| C13 | C9 | H14 | 106.1° | 109.7° |
| C9 | C13 | O3 | 117.4° | 120.4° |
| C9 | C13 | N2 | 123.0° | 119.2° |
| C11 | C10 | C12 | 111.8° | 109.5° |
| C11 | C10 | H15 | 103.7° | 109.5° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| C10 | C11 | H17 | 109.4° | 109.5° |
| C10 | C11 | H18 | 109.5° | 109.5° |
| C12 | C10 | H15 | 103.6° | 109.5° |
| C10 | C12 | H19 | 109.5° | 109.5° |
| C10 | C12 | H20 | 109.5° | 109.4° |
| C10 | C12 | H21 | 109.4° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H16 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.4° | 109.5° |
| H19 | C12 | H21 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| O3 | C13 | N2 | 119.6° | 120.4° |
| S2 | C14 | H22 | 109.5° | 109.5° |
| S2 | C14 | H23 | 109.5° | 109.5° |
| S2 | C14 | H24 | 109.4° | 109.5° |
| C14 | S2 | C15 | 110.5° | 103.0° |
| H22 | C14 | H23 | 109.4° | 109.5° |
| H22 | C14 | H24 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.4° |
| C16 | N2 | H25 | 119.7° | 122.2° |
| N2 | C16 | C15 | 112.1° | 109.8° |
| N2 | C16 | C17 | 110.0° | 107.8° |
| N2 | C16 | H28 | 106.8° | 109.8° |
| C16 | N2 | C13 | 120.7° | 115.7° |
| H25 | N2 | C13 | 119.7° | 122.1° |
| S2 | C15 | C16 | 116.4° | 109.5° |
| S2 | C15 | H26 | 107.7° | 109.5° |
| S2 | C15 | H27 | 107.7° | 109.5° |
| C16 | C15 | H26 | 107.7° | 109.4° |
| C16 | C15 | H27 | 107.7° | 109.4° |
| C15 | C16 | C17 | 115.3° | 109.8° |
| C15 | C16 | H28 | 106.1° | 109.8° |
| H26 | C15 | H27 | 109.5° | 109.5° |
| C17 | C16 | H28 | 105.9° | 109.8° |
| C16 | C17 | O4 | 120.7° | 121.0° |
| C16 | C17 | N3 | 120.4° | 118.1° |
| O4 | C17 | N3 | 118.9° | 121.0° |
| C18 | N3 | H29 | 120.5° | 122.7° |
| N3 | C18 | C19 | 121.6° | 120.9° |
| N3 | C18 | C21 | 118.7° | 118.3° |
| C18 | N3 | C17 | 118.9° | 114.5° |
| H29 | N3 | C17 | 120.6° | 122.8° |
| C19 | C18 | C21 | 119.7° | 120.9° |
| C18 | C19 | C20 | 121.1° | 120.0° |
| C18 | C19 | H30 | 119.5° | 120.0° |
| C18 | C21 | O5 | 120.5° | 120.3° |
| C18 | C21 | N4 | 118.0° | 119.4° |
| C20 | C19 | H30 | 119.4° | 120.0° |
| C19 | C20 | H31 | 109.5° | 109.5° |
| C19 | C20 | H32 | 109.4° | 109.4° |
| C19 | C20 | H33 | 109.5° | 109.5° |
| H31 | C20 | H32 | 109.4° | 109.4° |
| H31 | C20 | H33 | 109.5° | 109.5° |
| H32 | C20 | H33 | 109.5° | 109.4° |
| O5 | C21 | N4 | 121.5° | 120.3° |
| C22 | N4 | H34 | 120.0° | 121.9° |
| N4 | C22 | C23 | 113.0° | 108.5° |
| N4 | C22 | C24 | 112.9° | 109.7° |
| N4 | C22 | H35 | 105.8° | 109.6° |
| C22 | N4 | C21 | 120.0° | 116.1° |
| H34 | N4 | C21 | 120.0° | 122.0° |
| C23 | C22 | C24 | 114.2° | 109.7° |
| C23 | C22 | H35 | 105.1° | 109.7° |
| C22 | C23 | O6 | 121.2° | 120.1° |
| C22 | C23 | O2 | 118.2° | 119.8° |
| C24 | C22 | H35 | 104.9° | 109.7° |
| C22 | C24 | C25 | 115.4° | 109.5° |
| C22 | C24 | C26 | 113.2° | 109.5° |
| C22 | C24 | H36 | 102.8° | 109.5° |
| O6 | C23 | O2 | 120.5° | 120.1° |
| C25 | C24 | C26 | 116.5° | 109.5° |
| C25 | C24 | H36 | 103.3° | 109.4° |
| C24 | C25 | H37 | 109.5° | 109.5° |
| C24 | C25 | H38 | 109.5° | 109.5° |
| C24 | C25 | H39 | 109.4° | 109.5° |
| C26 | C24 | H36 | 103.1° | 109.5° |
| C24 | C26 | H40 | 109.5° | 109.5° |
| C24 | C26 | H41 | 109.5° | 109.4° |
| C24 | C26 | H42 | 109.4° | 109.5° |
| H37 | C25 | H38 | 109.5° | 109.4° |
| H37 | C25 | H39 | 109.5° | 109.5° |
| H38 | C25 | H39 | 109.5° | 109.4° |
| H40 | C26 | H41 | 109.5° | 109.4° |
| H40 | C26 | H42 | 109.5° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C1 | C4 | 131.3° | 120.0° |
| O2 | C3 | C1 | H3 | 114.5° | 120.0° |
| O2 | C3 | C4 | H3 | 115.6° | 119.9° |
| O2 | C3 | C4 | C5 | 9.9° | 117.3° |
| O2 | C3 | C1 | C2 | 54.8° | 66.6° |
| O2 | C3 | C1 | H1 | 175.3° | 173.3° |
| O2 | C3 | C1 | H2 | 65.7° | 53.4° |
| O2 | C3 | C4 | H4 | 170.1° | 62.8° |
| C3 | O2 | C23 | C22 | 172.3° | 178.7° |
| C3 | O2 | C23 | O6 | 3.9° | 1.2° |
| C1 | C3 | C4 | H3 | 114.4° | 120.0° |
| C1 | C3 | C4 | C5 | 140.0° | 122.6° |
| C3 | C1 | C2 | H1 | 120.5° | 120.0° |
| C3 | C1 | C2 | H2 | 120.5° | 120.0° |
| C3 | C1 | C2 | O1 | 91.2° | 2.5° |
| C3 | C1 | H1 | H2 | 118.4° | 119.9° |
| C1 | C3 | C4 | H4 | 40.0° | 57.3° |
| C3 | C1 | C2 | N1 | 86.9° | 177.5° |
| C1 | C3 | O2 | C23 | 98.2° | 161.0° |
| C3 | C4 | C5 | C6 | 149.7° | 175.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C1 | C2 | 76.4° | 173.3° |
| C4 | C3 | C1 | H1 | 44.1° | 53.3° |
| C4 | C3 | C1 | H2 | 163.1° | 66.6° |
| C3 | C4 | C5 | H5 | 30.3° | 4.8° |
| C4 | C3 | O2 | C23 | 131.0° | 40.9° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 121.4° | 120.0° |
| C5 | C6 | C7 | H7 | 121.4° | 120.0° |
| C5 | C6 | C7 | S1 | 85.9° | 180.0° |
| C6 | C5 | C4 | H4 | 30.3° | 4.9° |
| C5 | C6 | H6 | H7 | 115.5° | 120.0° |
| C5 | C6 | C7 | H8 | 35.2° | 60.0° |
| C5 | C6 | C7 | H9 | 153.0° | 60.0° |
| C4 | C5 | C6 | C7 | 171.5° | 125.0° |
| C5 | C4 | C3 | H3 | 105.6° | 2.6° |
| C4 | C5 | C6 | H6 | 67.1° | 115.0° |
| C4 | C5 | C6 | H7 | 50.1° | 5.0° |
| C6 | C7 | S1 | H8 | 121.1° | 120.0° |
| C6 | C7 | S1 | H9 | 121.1° | 120.0° |
| C6 | C7 | S1 | C8 | 10.8° | 180.0° |
| C7 | C6 | C5 | H5 | 8.5° | 55.0° |
| C7 | C6 | H6 | H7 | 115.4° | 120.0° |
| C6 | C7 | H8 | H9 | 116.5° | 120.0° |
| S1 | C7 | C6 | H6 | 152.7° | 60.0° |
| S1 | C7 | C6 | H7 | 35.5° | 60.0° |
| S1 | C7 | H8 | H9 | 116.5° | 120.1° |
| C7 | S1 | C8 | H10 | 180.0° | 60.0° |
| C7 | S1 | C8 | H11 | 60.0° | 60.0° |
| C7 | S1 | C8 | H12 | 60.0° | 180.0° |
| C1 | C2 | O1 | N1 | 178.1° | 180.0° |
| C2 | C1 | H1 | H2 | 118.5° | 120.0° |
| C2 | C1 | C3 | H3 | 169.3° | 53.4° |
| C1 | C2 | N1 | C9 | 179.4° | 179.9° |
| C1 | C2 | N1 | H13 | 0.6° | 0.2° |
| O1 | C2 | C1 | H1 | 148.3° | 122.5° |
| O1 | C2 | C1 | H2 | 29.3° | 117.5° |
| O1 | C2 | N1 | C9 | 2.4° | 0.1° |
| O1 | C2 | N1 | H13 | 177.6° | 179.9° |
| C8 | S1 | C7 | H8 | 110.3° | 60.0° |
| C8 | S1 | C7 | H9 | 131.9° | 60.1° |
| S1 | C8 | H10 | H11 | 120.0° | 120.0° |
| S1 | C8 | H10 | H12 | 120.0° | 120.0° |
| S1 | C8 | H11 | H12 | 120.0° | 119.9° |
| H1 | C1 | C3 | H3 | 70.2° | 66.7° |
| H1 | C1 | C2 | N1 | 33.5° | 57.5° |
| H2 | C1 | C3 | H3 | 48.8° | 173.4° |
| H2 | C1 | C2 | N1 | 152.6° | 62.5° |
| H3 | C3 | C4 | H4 | 74.4° | 177.3° |
| H3 | C3 | O2 | C23 | 15.9° | 79.0° |
| H4 | C4 | C5 | H5 | 149.6° | 175.1° |
| H5 | C5 | C6 | H6 | 113.0° | 65.0° |
| H5 | C5 | C6 | H7 | 129.9° | 175.0° |
| H6 | C6 | C7 | H8 | 86.2° | 180.0° |
| H6 | C6 | C7 | H9 | 31.6° | 60.0° |
| H7 | C6 | C7 | H8 | 156.6° | 60.0° |
| H7 | C6 | C7 | H9 | 85.6° | 180.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| C9 | N1 | H13 | C2 | 180.0° | 180.0° |
| N1 | C9 | C10 | C13 | 126.9° | 118.9° |
| N1 | C9 | C10 | H14 | 116.0° | 120.5° |
| N1 | C9 | C13 | H14 | 115.0° | 119.7° |
| N1 | C9 | C10 | C11 | 112.5° | 53.1° |
| N1 | C9 | C10 | C12 | 112.9° | 66.9° |
| N1 | C9 | C10 | H15 | 0.3° | 173.1° |
| N1 | C9 | C13 | O3 | 139.6° | 12.2° |
| N1 | C9 | C13 | N2 | 40.8° | 167.8° |
| H13 | N1 | C9 | C10 | 13.2° | 19.2° |
| H13 | N1 | C9 | C13 | 116.8° | 100.5° |
| H13 | N1 | C9 | H14 | 128.7° | 139.7° |
| C10 | C9 | C13 | H14 | 116.9° | 120.5° |
| C9 | C10 | C11 | C12 | 136.5° | 120.0° |
| C9 | C10 | C11 | H15 | 112.5° | 120.0° |
| C9 | C10 | C12 | H15 | 112.3° | 120.0° |
| C9 | C10 | C11 | H16 | 180.0° | 60.0° |
| C9 | C10 | C11 | H17 | 60.0° | 60.0° |
| C9 | C10 | C11 | H18 | 60.0° | 180.0° |
| C9 | C10 | C12 | H19 | 180.0° | 55.0° |
| C9 | C10 | C12 | H20 | 60.0° | 175.0° |
| C9 | C10 | C12 | H21 | 60.0° | 65.0° |
| C10 | C9 | C13 | O3 | 92.3° | 107.5° |
| C10 | C9 | N1 | C2 | 166.8° | 160.8° |
| C10 | C9 | C13 | N2 | 87.3° | 72.5° |
| C13 | C9 | C10 | C11 | 14.4° | 65.9° |
| C13 | C9 | C10 | C12 | 120.2° | 174.2° |
| C13 | C9 | C10 | H15 | 127.2° | 54.2° |
| C9 | C13 | O3 | N2 | 179.6° | 180.0° |
| C9 | C13 | N2 | C16 | 177.4° | 168.0° |
| C9 | C13 | N2 | H25 | 2.6° | 12.0° |
| C13 | C9 | N1 | C2 | 63.2° | 79.5° |
| H14 | C9 | C10 | C11 | 131.5° | 173.6° |
| H14 | C9 | C10 | C12 | 3.2° | 53.6° |
| H14 | C9 | C10 | H15 | 115.7° | 66.4° |
| H14 | C9 | C13 | O3 | 24.6° | 131.9° |
| H14 | C9 | N1 | C2 | 51.3° | 40.2° |
| H14 | C9 | C13 | N2 | 155.8° | 48.1° |
| C11 | C10 | C12 | H15 | 111.0° | 120.0° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C10 | C11 | H16 | H18 | 120.0° | 120.0° |
| C10 | C11 | H17 | H18 | 120.0° | 120.0° |
| C11 | C10 | C12 | H19 | 43.4° | 175.0° |
| C11 | C10 | C12 | H20 | 163.3° | 65.0° |
| C11 | C10 | C12 | H21 | 76.7° | 55.0° |
| C12 | C10 | C11 | H16 | 43.5° | 180.0° |
| C12 | C10 | C11 | H17 | 76.5° | 60.0° |
| C12 | C10 | C11 | H18 | 163.5° | 60.0° |
| C10 | C12 | H19 | H20 | 120.0° | 119.9° |
| C10 | C12 | H19 | H21 | 120.0° | 120.0° |
| C10 | C12 | H20 | H21 | 120.0° | 119.9° |
| H15 | C10 | C11 | H16 | 67.5° | 60.0° |
| H15 | C10 | C11 | H17 | 172.5° | 180.0° |
| H15 | C10 | C11 | H18 | 52.5° | 60.0° |
| H15 | C10 | C12 | H19 | 67.7° | 65.0° |
| H15 | C10 | C12 | H20 | 52.3° | 55.0° |
| H15 | C10 | C12 | H21 | 172.3° | 175.0° |
| H16 | C11 | H17 | H18 | 120.0° | 119.9° |
| H19 | C12 | H20 | H21 | 120.0° | 120.1° |
| O3 | C13 | N2 | C16 | 2.2° | 12.0° |
| O3 | C13 | N2 | H25 | 177.8° | 168.0° |
| S2 | C14 | H22 | H23 | 120.0° | 120.0° |
| S2 | C14 | H22 | H24 | 120.0° | 120.0° |
| S2 | C14 | H23 | H24 | 120.0° | 120.0° |
| C14 | S2 | C15 | C16 | 68.7° | 180.0° |
| C14 | S2 | C15 | H26 | 52.3° | 60.0° |
| C14 | S2 | C15 | H27 | 170.3° | 60.0° |
| H22 | C14 | H23 | H24 | 120.0° | 120.0° |
| H22 | C14 | S2 | C15 | 180.0° | 60.0° |
| H23 | C14 | S2 | C15 | 60.0° | 60.0° |
| H24 | C14 | S2 | C15 | 60.0° | 180.0° |
| C16 | N2 | H25 | C13 | 180.0° | 179.9° |
| N2 | C16 | C15 | S2 | 174.9° | 61.6° |
| N2 | C16 | C15 | C17 | 126.9° | 118.3° |
| N2 | C16 | C15 | H28 | 116.2° | 120.8° |
| N2 | C16 | C15 | H26 | 64.1° | 58.4° |
| N2 | C16 | C15 | H27 | 53.9° | 178.4° |
| N2 | C16 | C17 | H28 | 115.1° | 119.6° |
| N2 | C16 | C17 | O4 | 52.9° | 113.2° |
| N2 | C16 | C17 | N3 | 128.8° | 66.8° |
| H25 | N2 | C16 | C15 | 85.0° | 128.8° |
| H25 | N2 | C16 | C17 | 44.7° | 111.7° |
| H25 | N2 | C16 | H28 | 159.2° | 7.9° |
| S2 | C15 | C16 | H26 | 121.0° | 120.0° |
| S2 | C15 | C16 | H27 | 121.0° | 120.0° |
| S2 | C15 | H26 | H27 | 116.8° | 120.0° |
| S2 | C15 | C16 | C17 | 47.9° | 179.9° |
| S2 | C15 | C16 | H28 | 68.9° | 59.2° |
| C16 | C15 | H26 | H27 | 116.9° | 120.0° |
| C15 | C16 | C17 | H28 | 116.9° | 120.9° |
| C15 | C16 | C17 | O4 | 75.0° | 127.2° |
| C15 | C16 | N2 | C13 | 95.0° | 51.2° |
| C15 | C16 | C17 | N3 | 103.2° | 52.8° |
| H26 | C15 | C16 | C17 | 169.0° | 59.9° |
| H26 | C15 | C16 | H28 | 52.1° | 179.2° |
| H27 | C15 | C16 | C17 | 73.0° | 60.1° |
| H27 | C15 | C16 | H28 | 170.1° | 60.8° |
| C16 | C17 | O4 | N3 | 178.3° | 180.0° |
| C16 | C17 | N3 | C18 | 179.9° | 171.9° |
| C16 | C17 | N3 | H29 | 0.1° | 8.1° |
| C17 | C16 | N2 | C13 | 135.3° | 68.4° |
| H28 | C16 | C17 | O4 | 168.1° | 6.3° |
| H28 | C16 | N2 | C13 | 20.7° | 172.0° |
| H28 | C16 | C17 | N3 | 13.7° | 173.7° |
| O4 | C17 | N3 | C18 | 1.6° | 8.1° |
| O4 | C17 | N3 | H29 | 178.4° | 171.9° |
| C18 | N3 | H29 | C17 | 180.0° | 180.0° |
| N3 | C18 | C19 | C21 | 179.5° | 179.9° |
| N3 | C18 | C19 | C20 | 0.9° | 54.0° |
| N3 | C18 | C19 | H30 | 179.0° | 126.1° |
| N3 | C18 | C21 | O5 | 155.2° | 3.6° |
| N3 | C18 | C21 | N4 | 24.2° | 176.5° |
| H29 | N3 | C18 | C19 | 68.5° | 174.9° |
| H29 | N3 | C18 | C21 | 111.0° | 5.1° |
| C18 | C19 | C20 | H30 | 180.0° | 179.9° |
| C18 | C19 | C20 | H31 | 180.0° | 4.7° |
| C18 | C19 | C20 | H32 | 60.0° | 124.7° |
| C18 | C19 | C20 | H33 | 60.0° | 115.4° |
| C19 | C18 | C21 | O5 | 25.3° | 176.5° |
| C19 | C18 | N3 | C17 | 111.5° | 5.0° |
| C19 | C18 | C21 | N4 | 155.3° | 3.5° |
| C21 | C18 | C19 | C20 | 178.6° | 126.1° |
| C21 | C18 | C19 | H30 | 1.5° | 53.9° |
| C18 | C21 | O5 | N4 | 179.4° | 179.9° |
| C18 | C21 | N4 | C22 | 179.8° | 176.5° |
| C18 | C21 | N4 | H34 | 0.1° | 3.5° |
| C21 | C18 | N3 | C17 | 69.0° | 174.9° |
| C19 | C20 | H31 | H32 | 120.0° | 120.0° |
| C19 | C20 | H31 | H33 | 120.0° | 120.1° |
| C19 | C20 | H32 | H33 | 120.0° | 120.0° |
| H30 | C19 | C20 | H31 | 0.0° | 175.4° |
| H30 | C19 | C20 | H32 | 120.0° | 55.4° |
| H30 | C19 | C20 | H33 | 120.0° | 64.5° |
| H31 | C20 | H32 | H33 | 120.0° | 120.0° |
| O5 | C21 | N4 | C22 | 0.8° | 3.6° |
| O5 | C21 | N4 | H34 | 179.2° | 176.5° |
| C22 | N4 | H34 | C21 | 180.0° | 180.0° |
| N4 | C22 | C23 | C24 | 130.8° | 119.7° |
| N4 | C22 | C23 | H35 | 114.8° | 119.7° |
| N4 | C22 | C24 | H35 | 114.7° | 120.5° |
| N4 | C22 | C23 | O6 | 172.4° | 141.1° |
| N4 | C22 | C24 | C25 | 66.2° | 60.6° |
| N4 | C22 | C24 | C26 | 71.7° | 59.4° |
| N4 | C22 | C24 | H36 | 177.8° | 179.5° |
| N4 | C22 | C23 | O2 | 11.4° | 38.8° |
| H34 | N4 | C22 | C23 | 75.2° | 121.0° |
| H34 | N4 | C22 | C24 | 56.2° | 1.3° |
| H34 | N4 | C22 | H35 | 170.4° | 119.3° |
| C23 | C22 | C24 | H35 | 114.5° | 120.5° |
| C22 | C23 | O6 | O2 | 176.1° | 179.9° |
| C23 | C22 | C24 | C25 | 163.0° | 179.6° |
| C23 | C22 | C24 | C26 | 59.1° | 59.6° |
| C23 | C22 | C24 | H36 | 51.3° | 60.5° |
| C23 | C22 | N4 | C21 | 104.8° | 59.0° |
| C24 | C22 | C23 | O6 | 56.8° | 21.3° |
| C22 | C24 | C25 | C26 | 136.5° | 120.0° |
| C22 | C24 | C25 | H36 | 111.4° | 120.0° |
| C22 | C24 | C26 | H36 | 110.3° | 120.0° |
| C22 | C24 | C25 | H37 | 180.0° | 65.1° |
| C22 | C24 | C25 | H38 | 60.0° | 174.9° |
| C22 | C24 | C25 | H39 | 60.0° | 54.9° |
| C22 | C24 | C26 | H40 | 180.0° | 60.0° |
| C22 | C24 | C26 | H41 | 60.0° | 60.0° |
| C22 | C24 | C26 | H42 | 60.0° | 180.0° |
| C24 | C22 | C23 | O2 | 119.4° | 158.6° |
| C24 | C22 | N4 | C21 | 123.8° | 178.7° |
| H35 | C22 | C23 | O6 | 57.6° | 99.2° |
| H35 | C22 | C24 | C25 | 48.5° | 59.9° |
| H35 | C22 | C24 | C26 | 173.6° | 179.9° |
| H35 | C22 | C24 | H36 | 63.1° | 60.1° |
| H35 | C22 | C23 | O2 | 126.2° | 80.9° |
| H35 | C22 | N4 | C21 | 9.6° | 60.8° |
| C25 | C24 | C26 | H36 | 112.3° | 120.0° |
| C24 | C25 | H37 | H38 | 120.0° | 120.0° |
| C24 | C25 | H37 | H39 | 120.0° | 120.1° |
| C24 | C25 | H38 | H39 | 120.0° | 120.0° |
| C25 | C24 | C26 | H40 | 42.6° | 60.0° |
| C25 | C24 | C26 | H41 | 77.4° | 180.0° |
| C25 | C24 | C26 | H42 | 162.6° | 60.0° |
| C26 | C24 | C25 | H37 | 43.5° | 54.9° |
| C26 | C24 | C25 | H38 | 163.5° | 65.1° |
| C26 | C24 | C25 | H39 | 76.5° | 175.0° |
| C24 | C26 | H40 | H41 | 120.0° | 119.9° |
| C24 | C26 | H40 | H42 | 120.0° | 120.0° |
| C24 | C26 | H41 | H42 | 120.0° | 120.0° |
| H36 | C24 | C25 | H37 | 68.7° | 174.9° |
| H36 | C24 | C25 | H38 | 51.4° | 54.9° |
| H36 | C24 | C25 | H39 | 171.4° | 65.1° |
| H36 | C24 | C26 | H40 | 69.7° | NaN° |
| H36 | C24 | C26 | H41 | 170.3° | 60.1° |
| H36 | C24 | C26 | H42 | 50.3° | 59.9° |
| H37 | C25 | H38 | H39 | 120.0° | 119.9° |
| H40 | C26 | H41 | H42 | 120.0° | 120.1° |
