PRD_002372
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 | 1.53Å | |
| 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 | 1.50Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C5 | sing | 1.53Å | 1.56Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.25Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | C7 | sing | 1.53Å | 1.49Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.46Å | 1.48Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | N3 | sing | 1.46Å | 1.47Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | C13 | sing | 1.37Å | 1.34Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C13 | N4 | sing | 1.33Å | 1.32Å | |
| C13 | N5 | doub | 1.33Å | 1.32Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| N6 | C14 | sing | 1.46Å | 1.46Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | S1 | sing | 1.81Å | 1.82Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| S1 | C18 | sing | 1.81Å | 1.80Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| O5 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | sing | 1.53Å | 1.33Å | |
| C21 | C19 | sing | 1.53Å | 1.58Å | |
| C22 | CL1 | sing | 1.80Å | 1.71Å | |
| C19 | C20 | sing | 1.53Å | 1.65Å | |
| C19 | N7 | sing | 1.46Å | 1.45Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| O5 | H41 | sing | 0.97Å | 0.95Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C9 | N6 | sing | 1.35Å | 1.33Å | |
| C15 | N7 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.9° | 120.0° |
| O1 | C1 | N1 | 124.9° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | N1 | 116.2° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 117.2° | 119.9° |
| N1 | C3 | C4 | 114.5° | 109.5° |
| N1 | C3 | C5 | 112.8° | 109.4° |
| N1 | C3 | H5 | 106.6° | 109.5° |
| C3 | N1 | C1 | 125.5° | 120.0° |
| H4 | N1 | C1 | 117.2° | 120.1° |
| C4 | C3 | C5 | 110.2° | 109.5° |
| C4 | C3 | H5 | 106.1° | 109.5° |
| C3 | C4 | O2 | 120.4° | 120.0° |
| C3 | C4 | N2 | 116.8° | 120.0° |
| C5 | C3 | H5 | 106.0° | 109.4° |
| C3 | C5 | C6 | 111.5° | 109.4° |
| C3 | C5 | C7 | 112.1° | 109.4° |
| C3 | C5 | H6 | 109.3° | 109.4° |
| O2 | C4 | N2 | 122.7° | 120.0° |
| C6 | C5 | C7 | 103.6° | 109.5° |
| C6 | C5 | H6 | 110.1° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.4° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C7 | C5 | H6 | 110.1° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.5° |
| C5 | C7 | H11 | 109.5° | 109.4° |
| C5 | C7 | H12 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H7 | C6 | H9 | 109.5° | 109.6° |
| H8 | C6 | H9 | 109.4° | 109.4° |
| H10 | C7 | H11 | 109.4° | 109.4° |
| H10 | C7 | H12 | 109.4° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| C8 | N2 | H13 | 119.3° | 120.0° |
| N2 | C8 | C9 | 112.4° | 109.5° |
| N2 | C8 | C10 | 112.0° | 109.5° |
| N2 | C8 | H14 | 106.0° | 109.5° |
| C8 | N2 | C4 | 121.4° | 120.0° |
| H13 | N2 | C4 | 119.3° | 120.0° |
| C9 | C8 | C10 | 114.3° | 109.5° |
| C9 | C8 | H14 | 105.6° | 109.4° |
| C8 | C9 | O3 | 121.0° | 120.0° |
| C8 | C9 | N6 | 115.5° | 120.0° |
| C10 | C8 | H14 | 105.6° | 109.5° |
| C8 | C10 | C11 | 111.7° | 109.5° |
| C8 | C10 | H15 | 108.9° | 109.5° |
| C8 | C10 | H16 | 108.9° | 109.5° |
| O3 | C9 | N6 | 122.9° | 120.0° |
| C11 | C10 | H15 | 108.9° | 109.5° |
| C11 | C10 | H16 | 108.9° | 109.4° |
| C10 | C11 | C12 | 111.1° | 109.5° |
| C10 | C11 | H17 | 109.0° | 109.5° |
| C10 | C11 | H18 | 109.1° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| C12 | C11 | H17 | 109.1° | 109.4° |
| C12 | C11 | H18 | 109.1° | 109.5° |
| C11 | C12 | N3 | 117.2° | 109.5° |
| C11 | C12 | H19 | 107.5° | 109.4° |
| C11 | C12 | H20 | 107.5° | 109.5° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| N3 | C12 | H19 | 107.5° | 109.5° |
| N3 | C12 | H20 | 107.5° | 109.5° |
| C12 | N3 | C13 | 127.4° | 120.0° |
| C12 | N3 | H21 | 116.3° | 120.0° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| C13 | N3 | H21 | 116.3° | 120.0° |
| N3 | C13 | N4 | 120.3° | 120.0° |
| N3 | C13 | N5 | 118.1° | 120.0° |
| N4 | C13 | N5 | 121.6° | 120.0° |
| C13 | N4 | H22 | 120.0° | 120.0° |
| C13 | N4 | H23 | 120.0° | 120.0° |
| C13 | N5 | H24 | 120.0° | 120.0° |
| C13 | N5 | H25 | 120.0° | 120.0° |
| H22 | N4 | H23 | 120.0° | 120.0° |
| H24 | N5 | H25 | 120.0° | 120.0° |
| C14 | N6 | H26 | 119.2° | 120.0° |
| N6 | C14 | C15 | 105.2° | 109.5° |
| N6 | C14 | C16 | 116.5° | 109.5° |
| N6 | C14 | H27 | 109.9° | 109.5° |
| C14 | N6 | C9 | 121.6° | 120.0° |
| H26 | N6 | C9 | 119.2° | 120.0° |
| C15 | C14 | C16 | 107.3° | 109.5° |
| C15 | C14 | H27 | 108.8° | 109.4° |
| C14 | C15 | O4 | 124.4° | 120.0° |
| C14 | C15 | N7 | 107.0° | 120.0° |
| C16 | C14 | H27 | 108.8° | 109.5° |
| C14 | C16 | C17 | 120.2° | 109.5° |
| C14 | C16 | H28 | 106.7° | 109.5° |
| C14 | C16 | H29 | 106.7° | 109.5° |
| O4 | C15 | N7 | 128.6° | 120.0° |
| C17 | C16 | H28 | 106.7° | 109.5° |
| C17 | C16 | H29 | 106.7° | 109.5° |
| C16 | C17 | S1 | 112.9° | 109.5° |
| C16 | C17 | H30 | 108.6° | 109.5° |
| C16 | C17 | H31 | 108.6° | 109.4° |
| H28 | C16 | H29 | 109.5° | 109.4° |
| S1 | C17 | H30 | 108.6° | 109.5° |
| S1 | C17 | H31 | 108.6° | 109.5° |
| C17 | S1 | C18 | 101.4° | 103.0° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| S1 | C18 | H32 | 109.5° | 109.5° |
| S1 | C18 | H33 | 109.5° | 109.5° |
| S1 | C18 | H34 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| H32 | C18 | H34 | 109.4° | 109.4° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| O5 | C21 | C22 | 120.3° | 109.5° |
| O5 | C21 | C19 | 110.1° | 109.5° |
| O5 | C21 | H40 | 105.2° | 109.5° |
| C21 | O5 | H41 | 109.5° | 114.0° |
| C22 | C21 | C19 | 109.5° | 109.4° |
| C21 | C22 | CL1 | 118.0° | 109.5° |
| C22 | C21 | H40 | 106.4° | 109.4° |
| C21 | C22 | H42 | 107.3° | 109.5° |
| C21 | C22 | H43 | 107.3° | 109.5° |
| C21 | C19 | C20 | 120.1° | 109.4° |
| C21 | C19 | N7 | 102.0° | 109.5° |
| C21 | C19 | H36 | 109.1° | 109.5° |
| C19 | C21 | H40 | 103.9° | 109.5° |
| CL1 | C22 | H42 | 107.3° | 109.4° |
| CL1 | C22 | H43 | 107.3° | 109.5° |
| C20 | C19 | N7 | 106.4° | 109.5° |
| C20 | C19 | H36 | 108.2° | 109.4° |
| C19 | C20 | H37 | 109.5° | 109.4° |
| C19 | C20 | H38 | 109.5° | 109.5° |
| C19 | C20 | H39 | 109.5° | 109.5° |
| C19 | N7 | H35 | 119.1° | 120.0° |
| N7 | C19 | H36 | 110.7° | 109.5° |
| C19 | N7 | C15 | 121.8° | 120.0° |
| H35 | N7 | C15 | 119.1° | 120.0° |
| H37 | C20 | H38 | 109.5° | 109.5° |
| H37 | C20 | H39 | 109.5° | 109.5° |
| H38 | C20 | H39 | 109.5° | 109.5° |
| H42 | C22 | H43 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.8° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 90.0° |
| O1 | C1 | C2 | H2 | 120.0° | 150.1° |
| O1 | C1 | C2 | H3 | 120.0° | 30.0° |
| O1 | C1 | N1 | C3 | 9.6° | 0.0° |
| O1 | C1 | N1 | H4 | 170.3° | 179.9° |
| C1 | C2 | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | N1 | C3 | 171.6° | 179.7° |
| C2 | C1 | N1 | H4 | 8.4° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 178.8° | 89.7° |
| H2 | C2 | C1 | N1 | 58.8° | 30.3° |
| H3 | C2 | C1 | N1 | 61.2° | 150.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 128.4° | 120.0° |
| N1 | C3 | C4 | H5 | 117.3° | 120.1° |
| N1 | C3 | C5 | H5 | 116.3° | 119.9° |
| N1 | C3 | C4 | O2 | 83.6° | 0.1° |
| N1 | C3 | C5 | C6 | 162.7° | 60.0° |
| N1 | C3 | C5 | C7 | 81.6° | 60.0° |
| N1 | C3 | C5 | H6 | 40.8° | 180.0° |
| N1 | C3 | C4 | N2 | 97.2° | 180.0° |
| H4 | N1 | C3 | C4 | 129.4° | 24.9° |
| H4 | N1 | C3 | C5 | 2.3° | 95.1° |
| H4 | N1 | C3 | H5 | 113.6° | 145.0° |
| C4 | C3 | C5 | H5 | 114.4° | 120.0° |
| C3 | C4 | O2 | N2 | 179.1° | 179.9° |
| C4 | C3 | C5 | C6 | 33.4° | 180.0° |
| C4 | C3 | C5 | C7 | 149.0° | 60.0° |
| C4 | C3 | C5 | H6 | 88.6° | 60.0° |
| C3 | C4 | N2 | C8 | 176.5° | 180.0° |
| C3 | C4 | N2 | H13 | 3.6° | 0.1° |
| C4 | C3 | N1 | C1 | 50.6° | 155.0° |
| C5 | C3 | C4 | O2 | 44.8° | 120.1° |
| C3 | C5 | C6 | C7 | 120.8° | 119.9° |
| C3 | C5 | C6 | H6 | 121.5° | 120.0° |
| C3 | C5 | C7 | H6 | 121.9° | 120.0° |
| C3 | C5 | C6 | H7 | 180.0° | 60.1° |
| C3 | C5 | C6 | H8 | 60.0° | 180.0° |
| C3 | C5 | C6 | H9 | 60.0° | 60.1° |
| C3 | C5 | C7 | H10 | 180.0° | 60.1° |
| C3 | C5 | C7 | H11 | 60.0° | 180.0° |
| C3 | C5 | C7 | H12 | 60.0° | 60.0° |
| C5 | C3 | N1 | C1 | 177.7° | 85.0° |
| C5 | C3 | C4 | N2 | 134.4° | 60.0° |
| H5 | C3 | C4 | O2 | 159.1° | 120.0° |
| H5 | C3 | C5 | C6 | 81.0° | 60.0° |
| H5 | C3 | C5 | C7 | 34.7° | 180.0° |
| H5 | C3 | C5 | H6 | 157.1° | 60.0° |
| H5 | C3 | N1 | C1 | 66.4° | 34.9° |
| H5 | C3 | C4 | N2 | 20.1° | 59.9° |
| O2 | C4 | N2 | C8 | 4.4° | 0.1° |
| O2 | C4 | N2 | H13 | 175.6° | 180.0° |
| C6 | C5 | C7 | H6 | 117.8° | 120.1° |
| C5 | C6 | H7 | H8 | 120.0° | 119.9° |
| C5 | C6 | H7 | H9 | 120.0° | 120.1° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C7 | H10 | 59.7° | 180.0° |
| C6 | C5 | C7 | H11 | 60.3° | 60.1° |
| C6 | C5 | C7 | H12 | 179.6° | 59.9° |
| C7 | C5 | C6 | H7 | 59.2° | 59.9° |
| C7 | C5 | C6 | H8 | 179.2° | 60.0° |
| C7 | C5 | C6 | H9 | 60.8° | 180.0° |
| C5 | C7 | H10 | H11 | 120.0° | 119.9° |
| C5 | C7 | H10 | H12 | 120.0° | 120.1° |
| C5 | C7 | H11 | H12 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 58.5° | 180.0° |
| H6 | C5 | C6 | H8 | 61.5° | 60.1° |
| H6 | C5 | C6 | H9 | 178.6° | 59.9° |
| H6 | C5 | C7 | H10 | 58.1° | 59.9° |
| H6 | C5 | C7 | H11 | 178.1° | 60.0° |
| H6 | C5 | C7 | H12 | 61.9° | 180.0° |
| H7 | C6 | H8 | H9 | 120.0° | 120.1° |
| H10 | C7 | H11 | H12 | 119.9° | 120.1° |
| C8 | N2 | H13 | C4 | 180.0° | 179.9° |
| N2 | C8 | C9 | C10 | 129.1° | 120.0° |
| N2 | C8 | C9 | H14 | 115.2° | 120.0° |
| N2 | C8 | C10 | H14 | 115.0° | 120.0° |
| N2 | C8 | C9 | O3 | 37.5° | 20.0° |
| N2 | C8 | C10 | C11 | 72.2° | 65.0° |
| N2 | C8 | C10 | H15 | 48.1° | 55.0° |
| N2 | C8 | C10 | H16 | 167.5° | 175.1° |
| N2 | C8 | C9 | N6 | 133.8° | 160.0° |
| H13 | N2 | C8 | C9 | 97.3° | 120.1° |
| H13 | N2 | C8 | C10 | 33.0° | 119.9° |
| H13 | N2 | C8 | H14 | 147.7° | 0.1° |
| C9 | C8 | C10 | H14 | 115.7° | 120.0° |
| C8 | C9 | O3 | N6 | 170.6° | 180.0° |
| C9 | C8 | C10 | C11 | 158.5° | 175.0° |
| C9 | C8 | C10 | H15 | 81.2° | 65.0° |
| C9 | C8 | C10 | H16 | 38.2° | 55.1° |
| C8 | C9 | N6 | C14 | 176.8° | 180.0° |
| C8 | C9 | N6 | H26 | 3.2° | 0.0° |
| C9 | C8 | N2 | C4 | 82.7° | 60.1° |
| C10 | C8 | C9 | O3 | 91.6° | 100.0° |
| C8 | C10 | C11 | H15 | 120.3° | 120.0° |
| C8 | C10 | C11 | H16 | 120.3° | 120.0° |
| C8 | C10 | H15 | H16 | 119.0° | 120.1° |
| C8 | C10 | C11 | C12 | 135.1° | 180.0° |
| C8 | C10 | C11 | H17 | 104.7° | 60.0° |
| C8 | C10 | C11 | H18 | 14.8° | 60.0° |
| C10 | C8 | N2 | C4 | 147.0° | 59.9° |
| C10 | C8 | C9 | N6 | 97.1° | 80.0° |
| H14 | C8 | C9 | O3 | 152.7° | 140.0° |
| H14 | C8 | C10 | C11 | 42.8° | 55.0° |
| H14 | C8 | C10 | H15 | 163.1° | 175.0° |
| H14 | C8 | C10 | H16 | 77.5° | 64.9° |
| H14 | C8 | N2 | C4 | 32.3° | 180.0° |
| H14 | C8 | C9 | N6 | 18.6° | 40.0° |
| O3 | C9 | N6 | C14 | 12.1° | 0.0° |
| O3 | C9 | N6 | H26 | 167.9° | 180.0° |
| C11 | C10 | H15 | H16 | 119.0° | 119.9° |
| C10 | C11 | C12 | H17 | 120.2° | 120.0° |
| C10 | C11 | C12 | H18 | 120.3° | 120.0° |
| C10 | C11 | H17 | H18 | 119.3° | 120.0° |
| C10 | C11 | C12 | N3 | 161.0° | 180.0° |
| C10 | C11 | C12 | H19 | 77.9° | 60.0° |
| C10 | C11 | C12 | H20 | 39.9° | 60.0° |
| H15 | C10 | C11 | C12 | 14.7° | 60.0° |
| H15 | C10 | C11 | H17 | 135.0° | 180.0° |
| H15 | C10 | C11 | H18 | 105.6° | 60.0° |
| H16 | C10 | C11 | C12 | 104.6° | 60.0° |
| H16 | C10 | C11 | H17 | 15.6° | 60.0° |
| H16 | C10 | C11 | H18 | 135.1° | 180.0° |
| C12 | C11 | H17 | H18 | 119.2° | 120.0° |
| C11 | C12 | N3 | H19 | 121.1° | 120.0° |
| C11 | C12 | N3 | H20 | 121.1° | 120.0° |
| C11 | C12 | H19 | H20 | 116.5° | 120.0° |
| C11 | C12 | N3 | C13 | 34.8° | 180.0° |
| C11 | C12 | N3 | H21 | 145.2° | 0.1° |
| H17 | C11 | C12 | N3 | 40.7° | 60.0° |
| H17 | C11 | C12 | H19 | 161.8° | 180.0° |
| H17 | C11 | C12 | H20 | 80.4° | 60.0° |
| H18 | C11 | C12 | N3 | 78.7° | 59.9° |
| H18 | C11 | C12 | H19 | 42.4° | 60.0° |
| H18 | C11 | C12 | H20 | 160.1° | 180.0° |
| N3 | C12 | H19 | H20 | 116.5° | 120.0° |
| C12 | N3 | C13 | H21 | 180.0° | 179.9° |
| C12 | N3 | C13 | N4 | 0.5° | 0.1° |
| C12 | N3 | C13 | N5 | 179.6° | 180.0° |
| H19 | C12 | N3 | C13 | 155.9° | 60.0° |
| H19 | C12 | N3 | H21 | 24.0° | 120.0° |
| H20 | C12 | N3 | C13 | 86.3° | 60.0° |
| H20 | C12 | N3 | H21 | 93.7° | 120.0° |
| N3 | C13 | N4 | N5 | 179.1° | 180.0° |
| N3 | C13 | N4 | H22 | 179.1° | 0.1° |
| N3 | C13 | N4 | H23 | 0.9° | 180.0° |
| N3 | C13 | N5 | H24 | 179.1° | 0.0° |
| N3 | C13 | N5 | H25 | 1.0° | 180.0° |
| H21 | N3 | C13 | N4 | 179.5° | 180.0° |
| H21 | N3 | C13 | N5 | 0.4° | 0.0° |
| C13 | N4 | H22 | H23 | 180.0° | 179.9° |
| N4 | C13 | N5 | H24 | 0.0° | 179.9° |
| N4 | C13 | N5 | H25 | 180.0° | 0.0° |
| N5 | C13 | N4 | H22 | 0.0° | 179.9° |
| N5 | C13 | N4 | H23 | 180.0° | 0.0° |
| C13 | N5 | H24 | H25 | 179.9° | 180.0° |
| C14 | N6 | H26 | C9 | 180.0° | 179.9° |
| N6 | C14 | C15 | C16 | 124.7° | 120.0° |
| N6 | C14 | C15 | H27 | 117.8° | 120.0° |
| N6 | C14 | C16 | H27 | 124.9° | 120.0° |
| N6 | C14 | C15 | O4 | 14.2° | 0.0° |
| N6 | C14 | C16 | C17 | 23.8° | 65.0° |
| N6 | C14 | C16 | H28 | 97.7° | 55.0° |
| N6 | C14 | C16 | H29 | 145.3° | 175.0° |
| N6 | C14 | C15 | N7 | 167.2° | 180.0° |
| H26 | N6 | C14 | C15 | 82.3° | 25.0° |
| H26 | N6 | C14 | C16 | 36.4° | 95.0° |
| H26 | N6 | C14 | H27 | 160.7° | 144.9° |
| C15 | C14 | C16 | H27 | 117.6° | 120.0° |
| C14 | C15 | O4 | N7 | 178.4° | 180.0° |
| C15 | C14 | C16 | C17 | 141.4° | 175.0° |
| C15 | C14 | C16 | H28 | 19.8° | 65.0° |
| C15 | C14 | C16 | H29 | 97.2° | 55.0° |
| C14 | C15 | N7 | C19 | 161.8° | 180.0° |
| C14 | C15 | N7 | H35 | 18.2° | 0.1° |
| C15 | C14 | N6 | C9 | 97.7° | 155.0° |
| C16 | C14 | C15 | O4 | 110.5° | 120.0° |
| C14 | C16 | C17 | H28 | 121.5° | 120.0° |
| C14 | C16 | C17 | H29 | 121.5° | 120.0° |
| C14 | C16 | H28 | H29 | 115.1° | 120.0° |
| C14 | C16 | C17 | S1 | 167.4° | 180.0° |
| C14 | C16 | C17 | H30 | 72.1° | 60.0° |
| C14 | C16 | C17 | H31 | 46.9° | 60.0° |
| C16 | C14 | N6 | C9 | 143.6° | 85.0° |
| C16 | C14 | C15 | N7 | 68.2° | 60.0° |
| H27 | C14 | C15 | O4 | 132.0° | 120.0° |
| H27 | C14 | C16 | C17 | 101.1° | 55.0° |
| H27 | C14 | C16 | H28 | 137.4° | 175.1° |
| H27 | C14 | C16 | H29 | 20.4° | 65.0° |
| H27 | C14 | N6 | C9 | 19.3° | 35.0° |
| H27 | C14 | C15 | N7 | 49.4° | 60.0° |
| O4 | C15 | N7 | C19 | 19.6° | 0.0° |
| O4 | C15 | N7 | H35 | 160.4° | 179.9° |
| C17 | C16 | H28 | H29 | 115.1° | 120.0° |
| C16 | C17 | S1 | H30 | 120.5° | 120.0° |
| C16 | C17 | S1 | H31 | 120.5° | 120.0° |
| C16 | C17 | H30 | H31 | 118.4° | 120.0° |
| C16 | C17 | S1 | C18 | 73.6° | 180.0° |
| H28 | C16 | C17 | S1 | 45.9° | 60.0° |
| H28 | C16 | C17 | H30 | 166.4° | 180.0° |
| H28 | C16 | C17 | H31 | 74.6° | 60.0° |
| H29 | C16 | C17 | S1 | 71.1° | 60.0° |
| H29 | C16 | C17 | H30 | 49.4° | 60.1° |
| H29 | C16 | C17 | H31 | 168.4° | 179.9° |
| S1 | C17 | H30 | H31 | 118.5° | 120.0° |
| C17 | S1 | C18 | H32 | 180.0° | 60.0° |
| C17 | S1 | C18 | H33 | 60.0° | 60.0° |
| C17 | S1 | C18 | H34 | 60.0° | 180.0° |
| H30 | C17 | S1 | C18 | 165.9° | 60.0° |
| H31 | C17 | S1 | C18 | 46.9° | 60.0° |
| S1 | C18 | H32 | H33 | 120.0° | 120.0° |
| S1 | C18 | H32 | H34 | 120.0° | 120.0° |
| S1 | C18 | H33 | H34 | 120.0° | 120.0° |
| H32 | C18 | H33 | H34 | 120.0° | 119.9° |
| O5 | C21 | C22 | C19 | 129.0° | 120.0° |
| O5 | C21 | C22 | H40 | 119.3° | 120.0° |
| O5 | C21 | C19 | H40 | 112.2° | 120.0° |
| O5 | C21 | C22 | CL1 | 174.3° | 65.0° |
| O5 | C21 | C19 | C20 | 37.9° | 60.0° |
| O5 | C21 | C19 | N7 | 79.2° | 60.0° |
| O5 | C21 | C19 | H36 | 163.6° | 180.0° |
| O5 | C21 | C22 | H42 | 53.1° | 55.0° |
| O5 | C21 | C22 | H43 | 64.4° | 175.0° |
| C22 | C21 | C19 | H40 | 113.4° | 120.0° |
| C21 | C22 | CL1 | H42 | 121.2° | 120.0° |
| C21 | C22 | CL1 | H43 | 121.2° | 120.0° |
| C22 | C21 | C19 | C20 | 172.3° | 180.0° |
| C22 | C21 | C19 | N7 | 55.1° | 60.0° |
| C22 | C21 | C19 | H36 | 62.1° | 60.0° |
| C22 | C21 | O5 | H41 | 180.0° | 59.9° |
| C21 | C22 | H42 | H43 | 116.1° | 120.0° |
| C19 | C21 | C22 | CL1 | 56.7° | 175.0° |
| C21 | C19 | C20 | N7 | 114.9° | 120.0° |
| C21 | C19 | C20 | H36 | 126.0° | 120.0° |
| C21 | C19 | N7 | H36 | 116.0° | 120.0° |
| C21 | C19 | N7 | H35 | 24.3° | 24.9° |
| C21 | C19 | C20 | H37 | 180.0° | 60.0° |
| C21 | C19 | C20 | H38 | 60.0° | 60.0° |
| C21 | C19 | C20 | H39 | 60.0° | 180.0° |
| C19 | C21 | O5 | H41 | 51.3° | 60.0° |
| C19 | C21 | C22 | H42 | 177.9° | 65.0° |
| C19 | C21 | C22 | H43 | 64.6° | 55.0° |
| C21 | C19 | N7 | C15 | 155.7° | 155.0° |
| CL1 | C22 | C21 | H40 | 55.1° | 55.0° |
| CL1 | C22 | H42 | H43 | 116.2° | 120.0° |
| C20 | C19 | N7 | H36 | 117.3° | 120.0° |
| C20 | C19 | N7 | H35 | 102.4° | 95.1° |
| C19 | C20 | H37 | H38 | 120.0° | 120.0° |
| C19 | C20 | H37 | H39 | 120.0° | 120.0° |
| C19 | C20 | H38 | H39 | 120.0° | 120.0° |
| C20 | C19 | C21 | H40 | 74.3° | 60.0° |
| C20 | C19 | N7 | C15 | 77.6° | 85.0° |
| C19 | N7 | H35 | C15 | 180.0° | 179.9° |
| N7 | C19 | C20 | H37 | 65.1° | 60.0° |
| N7 | C19 | C20 | H38 | 54.9° | 180.0° |
| N7 | C19 | C20 | H39 | 174.9° | 60.0° |
| N7 | C19 | C21 | H40 | 168.6° | 180.0° |
| H35 | N7 | C19 | H36 | 140.3° | 144.9° |
| H36 | C19 | C20 | H37 | 54.0° | 180.0° |
| H36 | C19 | C20 | H38 | 173.9° | 60.0° |
| H36 | C19 | C20 | H39 | 66.1° | 60.0° |
| H36 | C19 | C21 | H40 | 51.4° | 59.9° |
| H36 | C19 | N7 | C15 | 39.7° | 35.0° |
| H37 | C20 | H38 | H39 | 120.0° | 120.0° |
| H40 | C21 | O5 | H41 | 60.1° | 179.9° |
| H40 | C21 | C22 | H42 | 66.2° | 175.0° |
| H40 | C21 | C22 | H43 | 176.3° | 65.0° |
