JLW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N3 | C11 | doub | 1.30Å | 1.31Å | |
| N3 | S1 | sing | 1.67Å | 1.67Å | |
| C4 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C1 | sing | 1.47Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.42Å | |
| C13 | C15 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | N5 | sing | 1.46Å | 1.45Å | |
| C15 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| C15 | O5 | sing | 1.34Å | 1.37Å | Aromatic |
| C17 | C14 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | doub | 1.35Å | 1.34Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.49Å | |
| C21 | O5 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.47Å | 1.44Å | |
| C11 | N2 | sing | 1.38Å | 1.37Å | |
| C12 | N4 | doub | 1.30Å | 1.31Å | |
| C12 | N5 | sing | 1.38Å | 1.35Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C18 | sing | 1.53Å | 1.53Å | |
| N4 | S1 | sing | 1.67Å | 1.67Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.08Å | 1.08Å | |
| N2 | H28 | sing | 0.97Å | 1.00Å | |
| N5 | H30 | sing | 0.97Å | 1.00Å | |
| O2 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 122.9° | 120.0° |
| C1 | N1 | C3 | 121.6° | 120.0° |
| N1 | C1 | C4 | 119.0° | 120.0° |
| N1 | C1 | O1 | 122.5° | 120.0° |
| C2 | N1 | C3 | 115.6° | 120.0° |
| N1 | C2 | H21 | 109.5° | 109.4° |
| N1 | C2 | H22 | 109.5° | 109.5° |
| N1 | C2 | H23 | 109.5° | 109.5° |
| N1 | C3 | H24 | 109.5° | 109.5° |
| N1 | C3 | H25 | 109.5° | 109.5° |
| N1 | C3 | H26 | 109.5° | 109.4° |
| C11 | N3 | S1 | 104.5° | 104.6° |
| N3 | C11 | C12 | 116.6° | 115.1° |
| N3 | C11 | N2 | 123.8° | 122.4° |
| N3 | S1 | N4 | 99.4° | 100.6° |
| N3 | S1 | O3 | 109.8° | 107.4° |
| N3 | S1 | O4 | 109.8° | 107.4° |
| C6 | C4 | C7 | 118.9° | 119.7° |
| C6 | C4 | C1 | 119.0° | 120.2° |
| C4 | C6 | C5 | 118.5° | 120.1° |
| C4 | C6 | C10 | 121.8° | 120.0° |
| C7 | C4 | C1 | 117.4° | 120.2° |
| C4 | C7 | C8 | 121.8° | 119.7° |
| C4 | C7 | O2 | 120.0° | 120.2° |
| C4 | C1 | O1 | 118.5° | 120.0° |
| C6 | C5 | C9 | 122.4° | 120.3° |
| C5 | C6 | C10 | 119.7° | 119.9° |
| C6 | C5 | H2 | 118.8° | 119.9° |
| C5 | C9 | C8 | 120.2° | 120.3° |
| C9 | C5 | H2 | 118.8° | 119.8° |
| C5 | C9 | H27 | 119.9° | 119.8° |
| C6 | C10 | H3 | 109.5° | 109.5° |
| C6 | C10 | H4 | 109.5° | 109.4° |
| C6 | C10 | H5 | 109.4° | 109.4° |
| C8 | C7 | O2 | 118.2° | 120.1° |
| C7 | C8 | C9 | 118.2° | 119.9° |
| C7 | C8 | N2 | 120.1° | 120.0° |
| C7 | O2 | H32 | 109.5° | 114.0° |
| C9 | C8 | N2 | 121.7° | 120.0° |
| C8 | C9 | H27 | 119.9° | 119.8° |
| C8 | N2 | C11 | 126.4° | 120.0° |
| C8 | N2 | H28 | 116.8° | 120.0° |
| C15 | C13 | C14 | 113.5° | 109.5° |
| C15 | C13 | N5 | 109.8° | 109.5° |
| C13 | C15 | C19 | 133.6° | 125.8° |
| C13 | C15 | O5 | 117.1° | 125.8° |
| C15 | C13 | H6 | 107.1° | 109.5° |
| C14 | C13 | N5 | 112.4° | 109.4° |
| C13 | C14 | C17 | 110.7° | 109.5° |
| C13 | C14 | C16 | 109.8° | 109.5° |
| C13 | C14 | C18 | 110.1° | 109.5° |
| C14 | C13 | H6 | 106.3° | 109.5° |
| C13 | N5 | C12 | 118.2° | 120.0° |
| N5 | C13 | H6 | 107.5° | 109.5° |
| C13 | N5 | H30 | 120.9° | 120.0° |
| C19 | C15 | O5 | 109.3° | 108.4° |
| C15 | C19 | C20 | 107.1° | 106.8° |
| C15 | C19 | H20 | 126.5° | 126.6° |
| C15 | O5 | C21 | 107.0° | 109.5° |
| C17 | C14 | C16 | 108.8° | 109.4° |
| C17 | C14 | C18 | 108.7° | 109.4° |
| C14 | C17 | H7 | 109.5° | 109.4° |
| C14 | C17 | H8 | 109.5° | 109.5° |
| C14 | C17 | H9 | 109.4° | 109.5° |
| C21 | C20 | C19 | 107.1° | 106.8° |
| C20 | C21 | C22 | 134.3° | 125.7° |
| C20 | C21 | O5 | 109.5° | 108.4° |
| C21 | C20 | H10 | 126.5° | 126.6° |
| C19 | C20 | H10 | 126.5° | 126.6° |
| C20 | C19 | H20 | 126.4° | 126.6° |
| C22 | C21 | O5 | 116.2° | 125.8° |
| C21 | C22 | H11 | 109.5° | 109.4° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C21 | C22 | H13 | 109.4° | 109.5° |
| C12 | C11 | N2 | 119.5° | 122.5° |
| C11 | C12 | N4 | 113.2° | 115.1° |
| C11 | C12 | N5 | 126.1° | 122.5° |
| C11 | N2 | H28 | 116.8° | 120.0° |
| N4 | C12 | N5 | 120.7° | 122.5° |
| C12 | N4 | S1 | 106.2° | 104.6° |
| C12 | N5 | H30 | 120.9° | 120.0° |
| C16 | C14 | C18 | 108.6° | 109.5° |
| C14 | C16 | H14 | 109.5° | 109.4° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C14 | C18 | H17 | 109.5° | 109.5° |
| C14 | C18 | H18 | 109.4° | 109.5° |
| C14 | C18 | H19 | 109.4° | 109.4° |
| N4 | S1 | O3 | 110.0° | 107.4° |
| N4 | S1 | O4 | 109.8° | 107.4° |
| O3 | S1 | O4 | 116.8° | 124.2° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.4° |
| H11 | C22 | H13 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.4° |
| H21 | C2 | H22 | 109.4° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.4° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| H24 | C3 | H25 | 109.5° | 109.5° |
| H24 | C3 | H26 | 109.5° | 109.4° |
| H25 | C3 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 179.5° | 179.8° |
| N1 | C1 | C4 | C6 | 103.9° | 90.0° |
| N1 | C1 | C4 | C7 | 100.6° | 89.7° |
| N1 | C1 | C4 | O1 | 180.0° | 180.0° |
| C1 | N1 | C2 | H21 | 180.0° | 90.0° |
| C1 | N1 | C2 | H22 | 60.0° | 150.0° |
| C1 | N1 | C2 | H23 | 60.0° | 29.9° |
| C1 | N1 | C3 | H24 | 180.0° | 0.1° |
| C1 | N1 | C3 | H25 | 60.0° | 120.0° |
| C1 | N1 | C3 | H26 | 60.0° | 120.0° |
| C2 | N1 | C1 | C4 | 0.4° | 180.0° |
| C2 | N1 | C1 | O1 | 179.6° | 0.0° |
| N1 | C2 | H21 | H22 | 120.0° | 120.0° |
| N1 | C2 | H21 | H23 | 120.0° | 120.0° |
| N1 | C2 | H22 | H23 | 120.0° | 120.0° |
| C2 | N1 | C3 | H24 | 0.5° | 179.7° |
| C2 | N1 | C3 | H25 | 119.5° | 60.2° |
| C2 | N1 | C3 | H26 | 120.5° | 59.8° |
| C3 | N1 | C1 | C4 | 179.1° | 0.2° |
| C3 | N1 | C1 | O1 | 0.9° | 179.8° |
| C3 | N1 | C2 | H21 | 0.5° | 89.8° |
| C3 | N1 | C2 | H22 | 120.5° | 30.2° |
| C3 | N1 | C2 | H23 | 119.5° | 150.3° |
| N1 | C3 | H24 | H25 | 120.0° | 120.1° |
| N1 | C3 | H24 | H26 | 120.0° | 119.9° |
| N1 | C3 | H25 | H26 | 120.0° | 120.0° |
| N3 | C11 | N2 | C8 | 0.3° | 6.0° |
| N3 | C11 | C12 | N2 | 179.9° | 179.9° |
| N3 | C11 | C12 | N4 | 0.1° | 0.0° |
| N3 | C11 | C12 | N5 | 179.9° | 180.0° |
| C11 | N3 | S1 | N4 | 0.1° | 0.0° |
| C11 | N3 | S1 | O3 | 115.4° | 112.1° |
| C11 | N3 | S1 | O4 | 115.0° | 112.2° |
| N3 | C11 | N2 | H28 | 179.6° | 174.0° |
| S1 | N3 | C11 | C12 | 0.1° | 0.0° |
| S1 | N3 | C11 | N2 | 180.0° | 180.0° |
| N3 | S1 | N4 | C12 | 0.0° | 0.0° |
| N3 | S1 | N4 | O3 | 115.1° | 112.2° |
| N3 | S1 | N4 | O4 | 115.1° | 112.1° |
| N3 | S1 | O3 | O4 | 125.8° | 126.2° |
| C6 | C4 | C7 | C1 | 155.6° | 179.7° |
| C4 | C6 | C5 | C10 | 179.7° | 180.0° |
| C4 | C6 | C5 | C9 | 0.4° | 0.0° |
| C6 | C4 | C7 | C8 | 0.1° | 0.0° |
| C6 | C4 | C7 | O2 | 179.5° | 180.0° |
| C6 | C4 | C1 | O1 | 76.1° | 90.0° |
| C4 | C6 | C5 | H2 | 179.6° | 179.9° |
| C4 | C6 | C10 | H3 | 89.8° | 90.0° |
| C4 | C6 | C10 | H4 | 150.2° | 150.0° |
| C4 | C6 | C10 | H5 | 30.2° | 30.0° |
| C7 | C4 | C6 | C5 | 0.4° | 0.0° |
| C7 | C4 | C6 | C10 | 179.3° | 180.0° |
| C4 | C7 | C8 | O2 | 179.6° | 180.0° |
| C4 | C7 | C8 | C9 | 0.6° | 0.0° |
| C4 | C7 | C8 | N2 | 178.2° | 180.0° |
| C7 | C4 | C1 | O1 | 79.5° | 90.3° |
| C4 | C7 | O2 | H32 | 180.0° | 90.0° |
| C1 | C4 | C6 | C5 | 154.8° | 179.7° |
| C1 | C4 | C6 | C10 | 25.5° | 0.3° |
| C1 | C4 | C7 | C8 | 155.7° | 179.7° |
| C1 | C4 | C7 | O2 | 23.9° | 0.2° |
| C6 | C5 | C9 | H2 | 180.0° | 180.0° |
| C6 | C5 | C9 | C8 | 0.1° | 0.0° |
| C5 | C6 | C10 | H3 | 89.8° | 90.0° |
| C5 | C6 | C10 | H4 | 30.2° | 30.0° |
| C5 | C6 | C10 | H5 | 150.2° | 150.0° |
| C6 | C5 | C9 | H27 | 179.9° | 180.0° |
| C9 | C5 | C6 | C10 | 179.3° | 180.0° |
| C5 | C9 | C8 | C7 | 0.6° | 0.0° |
| C5 | C9 | C8 | H27 | 180.0° | 180.0° |
| C5 | C9 | C8 | N2 | 178.2° | 180.0° |
| C10 | C6 | C5 | H2 | 0.7° | 0.1° |
| C6 | C10 | H3 | H4 | 120.0° | 120.0° |
| C6 | C10 | H3 | H5 | 120.0° | 120.0° |
| C6 | C10 | H4 | H5 | 120.0° | 119.9° |
| C7 | C8 | C9 | N2 | 178.8° | 180.0° |
| C7 | C8 | N2 | C11 | 133.2° | 163.8° |
| C7 | C8 | C9 | H27 | 179.4° | 180.0° |
| C7 | C8 | N2 | H28 | 46.8° | 16.3° |
| C8 | C7 | O2 | H32 | 0.3° | 90.1° |
| O2 | C7 | C8 | C9 | 179.0° | 180.0° |
| O2 | C7 | C8 | N2 | 2.2° | 0.0° |
| C9 | C8 | N2 | C11 | 45.6° | 16.2° |
| C8 | C9 | C5 | H2 | 179.9° | 179.9° |
| C9 | C8 | N2 | H28 | 134.4° | 163.7° |
| C8 | N2 | C11 | C12 | 179.8° | 174.0° |
| C8 | N2 | C11 | H28 | 180.0° | 180.0° |
| N2 | C8 | C9 | H27 | 1.8° | 0.0° |
| C15 | C13 | C14 | N5 | 125.3° | 120.0° |
| C15 | C13 | C14 | H6 | 117.4° | 120.0° |
| C15 | C13 | N5 | H6 | 116.1° | 120.0° |
| C13 | C15 | C19 | O5 | 179.6° | 179.8° |
| C15 | C13 | C14 | C17 | 79.2° | 60.0° |
| C13 | C15 | C19 | C20 | 179.5° | 179.9° |
| C13 | C15 | O5 | C21 | 179.6° | 180.0° |
| C15 | C13 | N5 | C12 | 116.0° | 155.0° |
| C15 | C13 | C14 | C16 | 41.0° | 180.0° |
| C15 | C13 | C14 | C18 | 160.6° | 60.0° |
| C13 | C15 | C19 | H20 | 0.5° | 0.0° |
| C15 | C13 | N5 | H30 | 64.0° | 25.0° |
| C14 | C13 | N5 | H6 | 116.6° | 120.0° |
| C14 | C13 | C15 | C19 | 110.0° | 100.0° |
| C14 | C13 | C15 | O5 | 69.6° | 80.3° |
| C13 | C14 | C17 | C16 | 120.8° | 120.0° |
| C13 | C14 | C17 | C18 | 121.0° | 120.0° |
| C14 | C13 | N5 | C12 | 116.7° | 85.0° |
| C13 | C14 | C16 | C18 | 120.4° | 120.0° |
| C13 | C14 | C17 | H7 | 180.0° | 60.0° |
| C13 | C14 | C17 | H8 | 60.0° | 180.0° |
| C13 | C14 | C17 | H9 | 60.0° | 60.0° |
| C13 | C14 | C16 | H14 | 180.0° | 60.0° |
| C13 | C14 | C16 | H15 | 60.0° | 180.0° |
| C13 | C14 | C16 | H16 | 60.0° | 60.0° |
| C13 | C14 | C18 | H17 | 180.0° | 59.9° |
| C13 | C14 | C18 | H18 | 60.0° | 180.0° |
| C13 | C14 | C18 | H19 | 60.0° | 60.0° |
| C14 | C13 | N5 | H30 | 63.3° | 95.0° |
| N5 | C13 | C15 | C19 | 123.3° | 140.1° |
| N5 | C13 | C15 | O5 | 57.1° | 39.7° |
| N5 | C13 | C14 | C17 | 46.1° | 60.0° |
| C13 | N5 | C12 | C11 | 175.2° | 180.0° |
| C13 | N5 | C12 | N4 | 4.7° | 0.0° |
| C13 | N5 | C12 | H30 | 180.0° | 180.0° |
| N5 | C13 | C14 | C16 | 166.3° | 60.0° |
| N5 | C13 | C14 | C18 | 74.1° | 180.0° |
| C15 | C19 | C20 | C21 | 0.1° | 0.1° |
| C15 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C15 | O5 | C21 | 0.1° | 0.2° |
| C19 | C15 | C13 | H6 | 6.9° | 20.1° |
| C15 | C19 | C20 | H10 | 180.0° | 179.9° |
| C15 | O5 | C21 | C20 | 0.1° | 0.1° |
| O5 | C15 | C19 | C20 | 0.1° | 0.1° |
| C15 | O5 | C21 | C22 | 179.9° | 179.9° |
| O5 | C15 | C13 | H6 | 173.5° | 159.7° |
| O5 | C15 | C19 | H20 | 179.9° | 179.8° |
| C17 | C14 | C16 | C18 | 118.3° | 119.9° |
| C17 | C14 | C13 | H6 | 163.4° | 180.0° |
| C14 | C17 | H7 | H8 | 120.0° | 120.0° |
| C14 | C17 | H7 | H9 | 120.0° | 120.0° |
| C14 | C17 | H8 | H9 | 120.0° | 120.0° |
| C17 | C14 | C16 | H14 | 58.7° | 180.0° |
| C17 | C14 | C16 | H15 | 178.7° | 60.0° |
| C17 | C14 | C16 | H16 | 61.3° | 60.1° |
| C17 | C14 | C18 | H17 | 58.6° | 60.1° |
| C17 | C14 | C18 | H18 | 61.4° | 60.0° |
| C17 | C14 | C18 | H19 | 178.6° | 180.0° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C20 | C21 | C22 | O5 | 179.9° | 180.0° |
| C20 | C21 | C22 | H11 | 179.9° | 90.0° |
| C20 | C21 | C22 | H12 | 59.9° | 150.0° |
| C20 | C21 | C22 | H13 | 60.1° | 30.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C19 | C20 | C21 | O5 | 0.0° | 0.1° |
| C22 | C21 | C20 | H10 | 0.1° | 0.1° |
| C21 | C22 | H11 | H12 | 120.0° | 119.9° |
| C21 | C22 | H11 | H13 | 120.0° | 120.0° |
| C21 | C22 | H12 | H13 | 120.0° | 120.0° |
| O5 | C21 | C20 | H10 | 180.0° | 180.0° |
| O5 | C21 | C22 | H11 | 0.0° | 90.0° |
| O5 | C21 | C22 | H12 | 120.0° | 30.0° |
| O5 | C21 | C22 | H13 | 120.0° | 150.0° |
| C11 | C12 | N4 | N5 | 180.0° | 180.0° |
| C11 | C12 | N4 | S1 | 0.0° | 0.0° |
| C12 | C11 | N2 | H28 | 0.3° | 6.0° |
| C11 | C12 | N5 | H30 | 4.7° | 0.0° |
| N2 | C11 | C12 | N4 | 180.0° | 180.0° |
| N2 | C11 | C12 | N5 | 0.0° | 0.0° |
| C12 | N4 | S1 | O3 | 115.2° | 112.2° |
| C12 | N4 | S1 | O4 | 115.0° | 112.2° |
| N4 | C12 | N5 | H30 | 175.3° | 180.0° |
| N5 | C12 | N4 | S1 | 180.0° | 180.0° |
| C12 | N5 | C13 | H6 | 0.1° | 35.0° |
| C16 | C14 | C13 | H6 | 76.4° | 60.0° |
| C16 | C14 | C17 | H7 | 59.2° | 60.0° |
| C16 | C14 | C17 | H8 | 60.8° | 60.0° |
| C16 | C14 | C17 | H9 | 179.2° | 180.0° |
| C14 | C16 | H14 | H15 | 120.0° | 120.0° |
| C14 | C16 | H14 | H16 | 120.0° | 120.0° |
| C14 | C16 | H15 | H16 | 120.0° | 120.1° |
| C16 | C14 | C18 | H17 | 59.7° | 180.0° |
| C16 | C14 | C18 | H18 | 179.7° | 59.9° |
| C16 | C14 | C18 | H19 | 60.3° | 60.1° |
| C18 | C14 | C13 | H6 | 43.2° | 60.1° |
| C18 | C14 | C17 | H7 | 59.0° | 180.0° |
| C18 | C14 | C17 | H8 | 179.0° | 60.0° |
| C18 | C14 | C17 | H9 | 61.0° | 60.0° |
| C18 | C14 | C16 | H14 | 59.6° | 60.1° |
| C18 | C14 | C16 | H15 | 60.5° | 59.9° |
| C18 | C14 | C16 | H16 | 179.6° | 180.0° |
| C14 | C18 | H17 | H18 | 120.0° | 120.1° |
| C14 | C18 | H17 | H19 | 120.0° | 119.9° |
| C14 | C18 | H18 | H19 | 120.0° | 120.0° |
| N4 | S1 | O3 | O4 | 125.9° | 126.3° |
| H2 | C5 | C9 | H27 | 0.1° | 0.0° |
| H3 | C10 | H4 | H5 | 120.0° | 120.1° |
| H6 | C13 | N5 | H30 | 179.9° | 145.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C20 | C19 | H20 | 0.0° | 0.2° |
| H11 | C22 | H12 | H13 | 120.0° | 120.1° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H21 | C2 | H22 | H23 | 120.0° | 120.0° |
| H24 | C3 | H25 | H26 | 120.0° | 120.0° |
