PRD_002373
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| 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 | 1.45Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| 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 | 1.47Å | 1.45Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| 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 | 1.51Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | N3 | sing | 1.47Å | 1.46Å | |
| 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 | 1.33Å | |
| 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 | 1.47Å | 1.46Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.47Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.25Å | |
| 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 | 1.81Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| S1 | C18 | sing | 1.81Å | 1.81Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| N7 | C19 | sing | 1.47Å | 1.44Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.49Å | |
| C19 | B1 | sing | 1.57Å | 1.58Å | |
| 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 | |
| B1 | O5 | sing | 1.42Å | 1.45Å | |
| B1 | O6 | sing | 1.42Å | 1.43Å | |
| O5 | H40 | sing | 0.97Å | 0.95Å | |
| O6 | H41 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N6 | sing | 1.35Å | 1.29Å | |
| C15 | N7 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.3° | 120.0° |
| O1 | C1 | N1 | 123.9° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C2 | C1 | N1 | 115.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 118.5° | 120.0° |
| N1 | C3 | C4 | 110.4° | 109.5° |
| N1 | C3 | C5 | 112.6° | 109.4° |
| N1 | C3 | H5 | 108.9° | 109.5° |
| C3 | N1 | C1 | 123.1° | 120.0° |
| H4 | N1 | C1 | 118.4° | 120.0° |
| C4 | C3 | C5 | 109.0° | 109.5° |
| C4 | C3 | H5 | 108.0° | 109.5° |
| C3 | C4 | O2 | 121.4° | 120.0° |
| C3 | C4 | N2 | 114.7° | 120.0° |
| C5 | C3 | H5 | 107.9° | 109.4° |
| C3 | C5 | C6 | 110.5° | 109.5° |
| C3 | C5 | C7 | 111.6° | 109.5° |
| C3 | C5 | H6 | 108.0° | 109.4° |
| O2 | C4 | N2 | 123.8° | 120.0° |
| C6 | C5 | C7 | 110.2° | 109.5° |
| C6 | C5 | H6 | 108.2° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C7 | C5 | H6 | 108.3° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.4° |
| C5 | C7 | H11 | 109.5° | 109.5° |
| C5 | C7 | H12 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.4° | 109.4° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| C8 | N2 | H13 | 119.5° | 120.0° |
| N2 | C8 | C9 | 107.7° | 109.5° |
| N2 | C8 | C10 | 110.3° | 109.5° |
| N2 | C8 | H14 | 108.5° | 109.5° |
| C8 | N2 | C4 | 120.9° | 120.0° |
| H13 | N2 | C4 | 119.5° | 120.0° |
| C9 | C8 | C10 | 115.1° | 109.5° |
| C9 | C8 | H14 | 107.6° | 109.5° |
| C8 | C9 | O3 | 120.4° | 120.0° |
| C8 | C9 | N6 | 114.8° | 120.0° |
| C10 | C8 | H14 | 107.5° | 109.4° |
| C8 | C10 | C11 | 112.3° | 109.5° |
| C8 | C10 | H15 | 108.8° | 109.4° |
| C8 | C10 | H16 | 108.7° | 109.4° |
| O3 | C9 | N6 | 124.6° | 120.0° |
| C11 | C10 | H15 | 108.7° | 109.5° |
| C11 | C10 | H16 | 108.8° | 109.5° |
| C10 | C11 | C12 | 112.6° | 109.4° |
| C10 | C11 | H17 | 108.7° | 109.4° |
| C10 | C11 | H18 | 108.7° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| C12 | C11 | H17 | 108.7° | 109.4° |
| C12 | C11 | H18 | 108.7° | 109.5° |
| C11 | C12 | N3 | 115.3° | 109.5° |
| C11 | C12 | H19 | 108.0° | 109.5° |
| C11 | C12 | H20 | 108.0° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| N3 | C12 | H19 | 108.0° | 109.5° |
| N3 | C12 | H20 | 107.9° | 109.5° |
| C12 | N3 | C13 | 126.4° | 120.0° |
| C12 | N3 | H21 | 116.8° | 120.0° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| C13 | N3 | H21 | 116.8° | 120.0° |
| N3 | C13 | N4 | 121.7° | 120.0° |
| N3 | C13 | N5 | 118.8° | 120.0° |
| N4 | C13 | N5 | 119.5° | 120.0° |
| C13 | N4 | H22 | 120.0° | 120.0° |
| C13 | N4 | H23 | 120.0° | 119.9° |
| C13 | N5 | H24 | 120.0° | 120.0° |
| C13 | N5 | H25 | 120.0° | 120.0° |
| H22 | N4 | H23 | 120.0° | 120.1° |
| H24 | N5 | H25 | 120.0° | 120.0° |
| C14 | N6 | H26 | 118.1° | 120.1° |
| N6 | C14 | C15 | 109.1° | 109.4° |
| N6 | C14 | C16 | 113.9° | 109.4° |
| N6 | C14 | H27 | 105.3° | 109.5° |
| C14 | N6 | C9 | 123.8° | 120.0° |
| H26 | N6 | C9 | 118.1° | 120.0° |
| C15 | C14 | C16 | 117.6° | 109.5° |
| C15 | C14 | H27 | 105.2° | 109.5° |
| C14 | C15 | O4 | 113.3° | 120.0° |
| C14 | C15 | N7 | 127.0° | 120.0° |
| C16 | C14 | H27 | 104.5° | 109.5° |
| C14 | C16 | C17 | 115.7° | 109.5° |
| C14 | C16 | H28 | 107.9° | 109.5° |
| C14 | C16 | H29 | 107.9° | 109.4° |
| O4 | C15 | N7 | 118.6° | 120.0° |
| C17 | C16 | H28 | 107.9° | 109.5° |
| C17 | C16 | H29 | 107.9° | 109.4° |
| C16 | C17 | S1 | 115.5° | 109.5° |
| C16 | C17 | H30 | 108.0° | 109.5° |
| C16 | C17 | H31 | 107.9° | 109.4° |
| H28 | C16 | H29 | 109.5° | 109.5° |
| S1 | C17 | H30 | 107.9° | 109.5° |
| S1 | C17 | H31 | 108.0° | 109.5° |
| C17 | S1 | C18 | 101.5° | 103.0° |
| H30 | C17 | H31 | 109.5° | 109.5° |
| S1 | C18 | H32 | 109.5° | 109.4° |
| S1 | C18 | H33 | 109.4° | 109.4° |
| S1 | C18 | H34 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.4° | 109.5° |
| H32 | C18 | H34 | 109.5° | 109.5° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| C19 | N7 | H35 | 123.5° | 120.0° |
| N7 | C19 | C20 | 102.3° | 109.5° |
| N7 | C19 | B1 | 103.0° | 109.5° |
| N7 | C19 | H36 | 114.3° | 109.5° |
| C19 | N7 | C15 | 113.0° | 120.0° |
| H35 | N7 | C15 | 123.5° | 120.0° |
| C20 | C19 | B1 | 110.8° | 109.4° |
| C20 | C19 | H36 | 113.5° | 109.5° |
| C19 | C20 | H37 | 109.5° | 109.5° |
| C19 | C20 | H38 | 109.5° | 109.5° |
| C19 | C20 | H39 | 109.5° | 109.5° |
| B1 | C19 | H36 | 112.0° | 109.5° |
| C19 | B1 | O5 | 112.0° | 120.0° |
| C19 | B1 | O6 | 83.0° | 120.0° |
| H37 | C20 | H38 | 109.4° | 109.5° |
| H37 | C20 | H39 | 109.5° | 109.5° |
| H38 | C20 | H39 | 109.5° | 109.5° |
| O5 | B1 | O6 | 113.4° | 120.0° |
| B1 | O5 | H40 | 109.5° | 114.0° |
| B1 | O6 | H41 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.8° | 179.8° |
| O1 | C1 | C2 | H1 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | N1 | C3 | 5.5° | 0.1° |
| O1 | C1 | N1 | H4 | 174.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.1° |
| C1 | C2 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | N1 | C3 | 175.8° | 179.7° |
| C2 | C1 | N1 | H4 | 4.3° | 0.2° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 178.8° | 179.7° |
| H2 | C2 | C1 | N1 | 58.8° | 59.8° |
| H3 | C2 | C1 | N1 | 61.2° | 60.3° |
| C3 | N1 | H4 | C1 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 124.1° | 120.0° |
| N1 | C3 | C4 | H5 | 119.0° | 120.0° |
| N1 | C3 | C5 | H5 | 120.2° | 120.0° |
| N1 | C3 | C4 | O2 | 44.4° | 21.7° |
| N1 | C3 | C5 | C6 | 178.5° | 65.0° |
| N1 | C3 | C5 | C7 | 55.5° | 55.0° |
| N1 | C3 | C5 | H6 | 63.3° | 174.9° |
| N1 | C3 | C4 | N2 | 139.3° | 158.2° |
| H4 | N1 | C3 | C4 | 108.9° | 24.9° |
| H4 | N1 | C3 | C5 | 13.1° | 95.0° |
| H4 | N1 | C3 | H5 | 132.6° | 145.0° |
| C4 | C3 | C5 | H5 | 117.0° | 120.0° |
| C3 | C4 | O2 | N2 | 176.0° | 179.9° |
| C4 | C3 | C5 | C6 | 58.7° | 175.0° |
| C4 | C3 | C5 | C7 | 178.3° | 65.0° |
| C4 | C3 | C5 | H6 | 59.4° | 55.0° |
| C3 | C4 | N2 | C8 | 177.9° | 175.2° |
| C3 | C4 | N2 | H13 | 2.1° | 4.9° |
| C4 | C3 | N1 | C1 | 71.0° | 155.0° |
| C5 | C3 | C4 | O2 | 79.7° | 98.3° |
| C3 | C5 | C6 | C7 | 123.8° | 120.0° |
| C3 | C5 | C6 | H6 | 118.0° | 120.0° |
| C3 | C5 | C7 | H6 | 118.7° | 120.0° |
| C3 | C5 | C6 | H7 | 180.0° | 60.0° |
| C3 | C5 | C6 | H8 | 60.0° | 180.0° |
| C3 | C5 | C6 | H9 | 60.0° | 60.0° |
| C3 | C5 | C7 | H10 | 180.0° | 54.4° |
| C3 | C5 | C7 | H11 | 60.0° | 65.6° |
| C3 | C5 | C7 | H12 | 60.0° | 174.4° |
| C5 | C3 | N1 | C1 | 166.9° | 85.0° |
| C5 | C3 | C4 | N2 | 96.6° | 81.8° |
| H5 | C3 | C4 | O2 | 163.3° | 141.7° |
| H5 | C3 | C5 | C6 | 58.3° | 54.9° |
| H5 | C3 | C5 | C7 | 64.6° | 174.9° |
| H5 | C3 | C5 | H6 | 176.5° | 65.1° |
| H5 | C3 | N1 | C1 | 47.4° | 34.9° |
| H5 | C3 | C4 | N2 | 20.3° | 38.2° |
| O2 | C4 | N2 | C8 | 1.6° | 4.7° |
| O2 | C4 | N2 | H13 | 178.4° | 175.2° |
| C6 | C5 | C7 | H6 | 118.1° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H9 | 120.0° | 120.0° |
| C5 | C6 | H8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C7 | H10 | 56.8° | 65.7° |
| C6 | C5 | C7 | H11 | 63.2° | 174.4° |
| C6 | C5 | C7 | H12 | 176.8° | 54.4° |
| C7 | C5 | C6 | H7 | 56.2° | 60.0° |
| C7 | C5 | C6 | H8 | 176.2° | 60.0° |
| C7 | C5 | C6 | H9 | 63.8° | 180.0° |
| C5 | C7 | H10 | H11 | 120.0° | 120.0° |
| C5 | C7 | H10 | H12 | 120.0° | 120.0° |
| C5 | C7 | H11 | H12 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 62.0° | 180.0° |
| H6 | C5 | C6 | H8 | 58.0° | 60.0° |
| H6 | C5 | C6 | H9 | 178.0° | 60.0° |
| H6 | C5 | C7 | H10 | 61.3° | 174.3° |
| H6 | C5 | C7 | H11 | 178.7° | 54.4° |
| H6 | C5 | C7 | H12 | 58.7° | 65.7° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| C8 | N2 | H13 | C4 | 180.0° | 179.9° |
| N2 | C8 | C9 | C10 | 123.4° | 120.0° |
| N2 | C8 | C9 | H14 | 116.8° | 120.0° |
| N2 | C8 | C10 | H14 | 118.1° | 120.0° |
| N2 | C8 | C9 | O3 | 33.9° | 20.0° |
| N2 | C8 | C10 | C11 | 72.8° | 65.0° |
| N2 | C8 | C10 | H15 | 47.6° | 55.0° |
| N2 | C8 | C10 | H16 | 166.8° | 175.0° |
| N2 | C8 | C9 | N6 | 141.1° | 160.0° |
| H13 | N2 | C8 | C9 | 71.3° | 120.0° |
| H13 | N2 | C8 | C10 | 55.0° | 120.0° |
| H13 | N2 | C8 | H14 | 172.4° | 0.0° |
| C9 | C8 | C10 | H14 | 119.9° | 120.0° |
| C8 | C9 | O3 | N6 | 174.4° | 180.0° |
| C9 | C8 | C10 | C11 | 165.2° | 175.0° |
| C9 | C8 | C10 | H15 | 74.4° | 65.0° |
| C9 | C8 | C10 | H16 | 44.7° | 55.0° |
| C8 | C9 | N6 | C14 | 166.9° | 180.0° |
| C8 | C9 | N6 | H26 | 13.1° | 0.0° |
| C9 | C8 | N2 | C4 | 108.7° | 60.0° |
| C10 | C8 | C9 | O3 | 89.5° | 100.0° |
| C8 | C10 | C11 | H15 | 120.4° | 119.9° |
| C8 | C10 | C11 | H16 | 120.4° | 120.0° |
| C8 | C10 | H15 | H16 | 118.7° | 119.9° |
| C8 | C10 | C11 | C12 | 133.7° | 180.0° |
| C8 | C10 | C11 | H17 | 105.8° | 60.1° |
| C8 | C10 | C11 | H18 | 13.2° | 60.0° |
| C10 | C8 | N2 | C4 | 125.0° | 60.0° |
| C10 | C8 | C9 | N6 | 95.5° | 80.0° |
| H14 | C8 | C9 | O3 | 150.7° | 140.0° |
| H14 | C8 | C10 | C11 | 45.3° | 55.0° |
| H14 | C8 | C10 | H15 | 165.7° | 175.0° |
| H14 | C8 | C10 | H16 | 75.1° | 65.0° |
| H14 | C8 | N2 | C4 | 7.6° | 179.9° |
| H14 | C8 | C9 | N6 | 24.3° | 40.0° |
| O3 | C9 | N6 | C14 | 7.8° | 0.0° |
| O3 | C9 | N6 | H26 | 172.2° | 180.0° |
| C11 | C10 | H15 | H16 | 118.7° | 120.1° |
| C10 | C11 | C12 | H17 | 120.5° | 119.9° |
| C10 | C11 | C12 | H18 | 120.5° | 120.0° |
| C10 | C11 | H17 | H18 | 118.6° | 120.1° |
| C10 | C11 | C12 | N3 | 158.9° | 180.0° |
| C10 | C11 | C12 | H19 | 80.3° | 60.0° |
| C10 | C11 | C12 | H20 | 38.0° | 60.0° |
| H15 | C10 | C11 | C12 | 13.3° | 60.1° |
| H15 | C10 | C11 | H17 | 133.7° | 180.0° |
| H15 | C10 | C11 | H18 | 107.2° | 60.0° |
| H16 | C10 | C11 | C12 | 105.9° | 60.0° |
| H16 | C10 | C11 | H17 | 14.6° | 59.9° |
| H16 | C10 | C11 | H18 | 133.6° | 180.0° |
| C12 | C11 | H17 | H18 | 118.6° | 120.0° |
| C11 | C12 | N3 | H19 | 120.9° | 120.0° |
| C11 | C12 | N3 | H20 | 120.9° | 120.0° |
| C11 | C12 | H19 | H20 | 117.4° | 120.0° |
| C11 | C12 | N3 | C13 | 27.6° | 179.9° |
| C11 | C12 | N3 | H21 | 152.4° | 0.0° |
| H17 | C11 | C12 | N3 | 38.4° | 60.1° |
| H17 | C11 | C12 | H19 | 159.3° | 179.9° |
| H17 | C11 | C12 | H20 | 82.4° | 59.9° |
| H18 | C11 | C12 | N3 | 80.6° | 60.0° |
| H18 | C11 | C12 | H19 | 40.2° | 60.0° |
| H18 | C11 | C12 | H20 | 158.5° | 180.0° |
| N3 | C12 | H19 | H20 | 117.3° | 120.0° |
| C12 | N3 | C13 | H21 | 180.0° | 179.9° |
| C12 | N3 | C13 | N4 | 0.8° | 0.0° |
| C12 | N3 | C13 | N5 | 179.3° | 180.0° |
| H19 | C12 | N3 | C13 | 148.5° | 60.0° |
| H19 | C12 | N3 | H21 | 31.5° | 120.0° |
| H20 | C12 | N3 | C13 | 93.3° | 60.0° |
| H20 | C12 | N3 | H21 | 86.7° | 120.1° |
| N3 | C13 | N4 | N5 | 179.9° | 179.9° |
| N3 | C13 | N4 | H22 | 179.9° | 0.0° |
| N3 | C13 | N4 | H23 | 0.1° | 179.9° |
| N3 | C13 | N5 | H24 | 179.8° | 180.0° |
| N3 | C13 | N5 | H25 | 0.1° | 0.1° |
| H21 | N3 | C13 | N4 | 179.2° | 179.9° |
| H21 | N3 | C13 | N5 | 0.7° | 0.1° |
| C13 | N4 | H22 | H23 | 180.0° | 179.9° |
| N4 | C13 | N5 | H24 | 0.0° | 0.0° |
| N4 | C13 | N5 | H25 | 180.0° | 179.9° |
| N5 | C13 | N4 | H22 | 0.0° | 179.9° |
| N5 | C13 | N4 | H23 | 180.0° | 0.0° |
| C13 | N5 | H24 | H25 | 180.0° | 179.9° |
| C14 | N6 | H26 | C9 | 180.0° | 180.0° |
| N6 | C14 | C15 | C16 | 131.7° | 120.0° |
| N6 | C14 | C15 | H27 | 112.5° | 120.0° |
| N6 | C14 | C16 | H27 | 114.3° | 120.0° |
| N6 | C14 | C15 | O4 | 35.1° | 0.1° |
| N6 | C14 | C16 | C17 | 68.1° | 65.1° |
| N6 | C14 | C16 | H28 | 52.8° | 55.0° |
| N6 | C14 | C16 | H29 | 171.0° | 175.0° |
| N6 | C14 | C15 | N7 | 132.2° | 180.0° |
| H26 | N6 | C14 | C15 | 78.1° | 25.0° |
| H26 | N6 | C14 | C16 | 55.6° | 95.0° |
| H26 | N6 | C14 | H27 | 169.4° | 145.0° |
| C15 | C14 | C16 | H27 | 116.1° | 120.1° |
| C14 | C15 | O4 | N7 | 168.4° | 179.9° |
| C15 | C14 | C16 | C17 | 162.4° | 175.0° |
| C15 | C14 | C16 | H28 | 76.7° | 65.0° |
| C15 | C14 | C16 | H29 | 41.5° | 55.0° |
| C14 | C15 | N7 | C19 | 174.9° | 180.0° |
| C14 | C15 | N7 | H35 | 5.1° | 0.0° |
| C15 | C14 | N6 | C9 | 101.9° | 155.0° |
| C16 | C14 | C15 | O4 | 96.7° | 119.9° |
| C14 | C16 | C17 | H28 | 120.9° | 120.1° |
| C14 | C16 | C17 | H29 | 120.9° | 119.9° |
| C14 | C16 | H28 | H29 | 117.2° | 120.0° |
| C14 | C16 | C17 | S1 | 142.3° | 180.0° |
| C14 | C16 | C17 | H30 | 96.9° | 59.9° |
| C14 | C16 | C17 | H31 | 21.4° | 60.1° |
| C16 | C14 | N6 | C9 | 124.4° | 85.0° |
| C16 | C14 | C15 | N7 | 96.1° | 60.0° |
| H27 | C14 | C15 | O4 | 147.6° | 120.0° |
| H27 | C14 | C16 | C17 | 46.3° | 54.9° |
| H27 | C14 | C16 | H28 | 167.2° | 175.0° |
| H27 | C14 | C16 | H29 | 74.6° | 65.0° |
| H27 | C14 | N6 | C9 | 10.5° | 35.0° |
| H27 | C14 | C15 | N7 | 19.7° | 60.1° |
| O4 | C15 | N7 | C19 | 8.2° | 0.1° |
| O4 | C15 | N7 | H35 | 171.8° | 180.0° |
| C17 | C16 | H28 | H29 | 117.2° | 120.0° |
| C16 | C17 | S1 | H30 | 120.9° | 120.0° |
| C16 | C17 | S1 | H31 | 120.9° | 120.0° |
| C16 | C17 | H30 | H31 | 117.3° | 120.0° |
| C16 | C17 | S1 | C18 | 109.0° | 180.0° |
| H28 | C16 | C17 | S1 | 21.3° | 60.0° |
| H28 | C16 | C17 | H30 | 142.2° | 180.0° |
| H28 | C16 | C17 | H31 | 99.6° | 60.0° |
| H29 | C16 | C17 | S1 | 96.9° | 60.0° |
| H29 | C16 | C17 | H30 | 24.0° | 60.0° |
| H29 | C16 | C17 | H31 | 142.2° | 180.0° |
| S1 | C17 | H30 | H31 | 117.3° | 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 | 130.2° | 60.0° |
| H31 | C17 | S1 | C18 | 11.9° | 60.0° |
| S1 | C18 | H32 | H33 | 120.0° | 119.9° |
| S1 | C18 | H32 | H34 | 120.0° | 120.0° |
| S1 | C18 | H33 | H34 | 120.0° | 120.0° |
| H32 | C18 | H33 | H34 | 120.0° | 120.1° |
| C19 | N7 | H35 | C15 | 180.0° | 180.0° |
| N7 | C19 | C20 | B1 | 109.3° | 120.0° |
| N7 | C19 | C20 | H36 | 123.7° | 120.0° |
| N7 | C19 | B1 | H36 | 123.3° | 120.0° |
| N7 | C19 | C20 | H37 | 180.0° | 60.0° |
| N7 | C19 | C20 | H38 | 60.0° | 60.0° |
| N7 | C19 | C20 | H39 | 60.0° | 180.0° |
| N7 | C19 | B1 | O5 | 38.7° | 150.0° |
| N7 | C19 | B1 | O6 | 73.7° | 30.0° |
| H35 | N7 | C19 | C20 | 54.8° | 45.0° |
| H35 | N7 | C19 | B1 | 60.3° | 75.0° |
| H35 | N7 | C19 | H36 | 177.9° | 165.0° |
| C20 | C19 | B1 | H36 | 127.9° | 120.0° |
| C19 | C20 | H37 | H38 | 120.0° | 120.0° |
| C19 | C20 | H37 | H39 | 120.0° | 120.0° |
| C19 | C20 | H38 | H39 | 120.0° | 120.1° |
| C20 | C19 | B1 | O5 | 70.1° | 90.0° |
| C20 | C19 | B1 | O6 | 177.5° | 90.0° |
| C20 | C19 | N7 | C15 | 125.2° | 135.0° |
| B1 | C19 | C20 | H37 | 70.8° | 180.0° |
| B1 | C19 | C20 | H38 | 169.3° | 60.0° |
| B1 | C19 | C20 | H39 | 49.2° | 60.0° |
| C19 | B1 | O5 | O6 | 91.8° | 180.0° |
| C19 | B1 | O5 | H40 | 180.0° | 180.0° |
| C19 | B1 | O6 | H41 | 6.9° | 180.0° |
| B1 | C19 | N7 | C15 | 119.7° | 105.0° |
| H36 | C19 | C20 | H37 | 56.3° | 60.0° |
| H36 | C19 | C20 | H38 | 63.7° | 180.0° |
| H36 | C19 | C20 | H39 | 176.3° | 60.0° |
| H36 | C19 | B1 | O5 | 162.0° | 30.0° |
| H36 | C19 | B1 | O6 | 49.6° | 150.0° |
| H36 | C19 | N7 | C15 | 2.0° | 15.0° |
| H37 | C20 | H38 | H39 | 120.0° | 120.0° |
| O5 | B1 | O6 | H41 | 104.1° | 0.0° |
| O6 | B1 | O5 | H40 | 88.2° | 0.0° |
