SWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.31Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.33Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.75Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C12 | sing | 1.51Å | 1.50Å | |
| C6 | C11 | sing | 1.48Å | 1.46Å | |
| C6 | C7 | doub | 1.43Å | 1.41Å | Aromatic |
| C12 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | S2 | sing | 1.76Å | 1.77Å | Aromatic |
| C13 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | C9 | sing | 1.45Å | 1.45Å | Aromatic |
| S2 | C10 | sing | 1.75Å | 1.78Å | Aromatic |
| C9 | N5 | sing | 1.41Å | 1.36Å | |
| C9 | C10 | doub | 1.32Å | 1.38Å | Aromatic |
| C10 | S3 | sing | 1.81Å | 1.80Å | |
| S3 | O1 | sing | 1.66Å | 1.52Å | |
| S3 | C16 | sing | 1.81Å | 1.83Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| S3 | H23 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 113.9° | 115.9° |
| C2 | C1 | S1 | 111.9° | 108.2° |
| C1 | C2 | H9 | 123.0° | 122.0° |
| C2 | C1 | H10 | 124.0° | 125.9° |
| C2 | N1 | C3 | 111.4° | 117.0° |
| N1 | C2 | H9 | 123.1° | 122.1° |
| C1 | S1 | C3 | 87.8° | 89.8° |
| S1 | C1 | H10 | 124.1° | 125.9° |
| N1 | C3 | S1 | 115.0° | 109.1° |
| N1 | C3 | C4 | 123.6° | 125.5° |
| S1 | C3 | C4 | 121.4° | 125.5° |
| C3 | C4 | C5 | 119.4° | 119.5° |
| C3 | C4 | N2 | 118.7° | 119.5° |
| C5 | C4 | N2 | 121.9° | 121.0° |
| C4 | C5 | C6 | 120.3° | 119.2° |
| C4 | C5 | H8 | 119.9° | 120.4° |
| C4 | N2 | C8 | 117.3° | 122.4° |
| C5 | C6 | C11 | 119.0° | 120.7° |
| C5 | C6 | C7 | 116.9° | 118.6° |
| C6 | C5 | H8 | 119.8° | 120.4° |
| C14 | N3 | C12 | 128.3° | 126.4° |
| C14 | N3 | C11 | 127.0° | 126.5° |
| N3 | C14 | H5 | 109.5° | 109.5° |
| N3 | C14 | H6 | 109.5° | 109.5° |
| N3 | C14 | H7 | 109.5° | 109.5° |
| N2 | C8 | C7 | 124.3° | 120.3° |
| N2 | C8 | S2 | 122.4° | 130.1° |
| C12 | N3 | C11 | 104.7° | 107.1° |
| N3 | C12 | C15 | 125.2° | 125.5° |
| N3 | C12 | N4 | 112.0° | 109.0° |
| N3 | C11 | C6 | 130.4° | 126.7° |
| N3 | C11 | C13 | 107.9° | 106.5° |
| C15 | C12 | N4 | 122.7° | 125.5° |
| C12 | C15 | H1 | 109.5° | 109.5° |
| C12 | C15 | H2 | 109.5° | 109.5° |
| C12 | C15 | H3 | 109.5° | 109.5° |
| C11 | C6 | C7 | 124.1° | 120.7° |
| C6 | C11 | C13 | 120.7° | 126.8° |
| C6 | C7 | C8 | 119.2° | 118.5° |
| C6 | C7 | C9 | 128.2° | 129.5° |
| C12 | N4 | C13 | 105.9° | 109.6° |
| C11 | C13 | N4 | 109.3° | 107.8° |
| C11 | C13 | H4 | 125.4° | 126.1° |
| C7 | C8 | S2 | 113.3° | 109.6° |
| C8 | C7 | C9 | 112.6° | 112.0° |
| C8 | S2 | C10 | 88.8° | 92.3° |
| N4 | C13 | H4 | 125.3° | 126.1° |
| C7 | C9 | N5 | 124.1° | 122.7° |
| C7 | C9 | C10 | 111.7° | 114.7° |
| S2 | C10 | C9 | 113.6° | 111.4° |
| S2 | C10 | S3 | 122.2° | 124.3° |
| N5 | C9 | C10 | 124.2° | 122.6° |
| C9 | N5 | H11 | 109.5° | 120.0° |
| C9 | N5 | H12 | 109.5° | 120.0° |
| C9 | C10 | S3 | 124.1° | 124.4° |
| C10 | S3 | O1 | 105.7° | 180.0° |
| C10 | S3 | C16 | 95.6° | 90.0° |
| C10 | S3 | H23 | 113.3° | 90.0° |
| O1 | S3 | C16 | 108.7° | 90.0° |
| S3 | O1 | H13 | 109.5° | 114.0° |
| O1 | S3 | H23 | 118.1° | 90.0° |
| S3 | C16 | C17 | 110.2° | 109.5° |
| S3 | C16 | H14 | 109.3° | 109.4° |
| S3 | C16 | H15 | 109.3° | 109.5° |
| C16 | S3 | H23 | 112.9° | 120.0° |
| C16 | C17 | C18 | 112.1° | 109.5° |
| C17 | C16 | H14 | 109.3° | 109.5° |
| C17 | C16 | H15 | 109.3° | 109.5° |
| C16 | C17 | H16 | 108.8° | 109.5° |
| C16 | C17 | H17 | 108.8° | 109.5° |
| C17 | C18 | C19 | 111.1° | 109.5° |
| C18 | C17 | H16 | 108.8° | 109.5° |
| C18 | C17 | H17 | 108.8° | 109.4° |
| C17 | C18 | H18 | 109.1° | 109.5° |
| C17 | C18 | H19 | 109.1° | 109.4° |
| C19 | C18 | H18 | 109.1° | 109.5° |
| C19 | C18 | H19 | 109.1° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.4° |
| C18 | C19 | H21 | 109.5° | 109.4° |
| C18 | C19 | H22 | 109.5° | 109.4° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H11 | N5 | H12 | 109.4° | 120.0° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.4° | 109.4° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H9 | 180.0° | 179.7° |
| C2 | C1 | S1 | H10 | 180.0° | 179.8° |
| C1 | C2 | N1 | C3 | 0.8° | 0.0° |
| C2 | C1 | S1 | C3 | 0.6° | 0.3° |
| N1 | C2 | C1 | S1 | 0.9° | 0.3° |
| C2 | N1 | C3 | S1 | 0.3° | 0.3° |
| C2 | N1 | C3 | C4 | 178.5° | 180.0° |
| N1 | C2 | C1 | H10 | 179.1° | 180.0° |
| C1 | S1 | C3 | N1 | 0.2° | 0.4° |
| C1 | S1 | C3 | C4 | 179.0° | 179.9° |
| S1 | C1 | C2 | H9 | 179.1° | 180.0° |
| N1 | C3 | S1 | C4 | 178.9° | 179.7° |
| N1 | C3 | C4 | C5 | 25.1° | 180.0° |
| N1 | C3 | C4 | N2 | 154.4° | 0.0° |
| C3 | N1 | C2 | H9 | 179.2° | 179.7° |
| S1 | C3 | C4 | C5 | 153.7° | 0.3° |
| S1 | C3 | C4 | N2 | 26.9° | 179.7° |
| C3 | S1 | C1 | H10 | 179.4° | 179.9° |
| C3 | C4 | C5 | N2 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | N2 | C8 | 178.7° | 180.0° |
| C3 | C4 | C5 | H8 | 0.1° | 0.1° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C5 | C4 | N2 | C8 | 0.7° | 0.1° |
| C4 | C5 | C6 | C11 | 176.3° | 180.0° |
| C4 | C5 | C6 | C7 | 2.1° | 0.3° |
| N2 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | N2 | C8 | C7 | 0.3° | 0.2° |
| C4 | N2 | C8 | S2 | 179.2° | 180.0° |
| N2 | C4 | C5 | H8 | 179.5° | 179.9° |
| C5 | C6 | C11 | N3 | 56.3° | 67.2° |
| C5 | C6 | C11 | C7 | 178.3° | 179.6° |
| C5 | C6 | C11 | C13 | 110.1° | 113.3° |
| C5 | C6 | C7 | C8 | 2.4° | 0.6° |
| C5 | C6 | C7 | C9 | 177.3° | 179.7° |
| C14 | N3 | C12 | C11 | 179.9° | 179.9° |
| C14 | N3 | C12 | C15 | 0.6° | 0.0° |
| C14 | N3 | C11 | C6 | 8.1° | 0.1° |
| C14 | N3 | C12 | N4 | 177.2° | 179.7° |
| C14 | N3 | C11 | C13 | 175.9° | 179.7° |
| N3 | C14 | H5 | H6 | 120.0° | 120.0° |
| N3 | C14 | H5 | H7 | 120.0° | 120.0° |
| N3 | C14 | H6 | H7 | 120.0° | 120.0° |
| N2 | C8 | C7 | C6 | 1.3° | 0.5° |
| N2 | C8 | C7 | S2 | 179.6° | 179.8° |
| N2 | C8 | C7 | C9 | 178.5° | 179.7° |
| N2 | C8 | S2 | C10 | 178.4° | 180.0° |
| N3 | C12 | C15 | N4 | 176.3° | 179.7° |
| C12 | N3 | C11 | C6 | 171.8° | 180.0° |
| C12 | N3 | C11 | C13 | 4.0° | 0.4° |
| N3 | C12 | N4 | C13 | 0.2° | 0.2° |
| N3 | C12 | C15 | H1 | 176.3° | 90.2° |
| N3 | C12 | C15 | H2 | 63.7° | 29.7° |
| N3 | C12 | C15 | H3 | 56.3° | 149.7° |
| C12 | N3 | C14 | H5 | 180.0° | 84.6° |
| C12 | N3 | C14 | H6 | 60.0° | 155.4° |
| C12 | N3 | C14 | H7 | 60.0° | 35.3° |
| C11 | N3 | C12 | C15 | 179.3° | 179.9° |
| N3 | C11 | C6 | C13 | 166.5° | 179.5° |
| N3 | C11 | C6 | C7 | 125.4° | 113.2° |
| C11 | N3 | C12 | N4 | 2.6° | 0.4° |
| N3 | C11 | C13 | N4 | 4.0° | 0.2° |
| N3 | C11 | C13 | H4 | 176.0° | 179.8° |
| C11 | N3 | C14 | H5 | 0.2° | 95.3° |
| C11 | N3 | C14 | H6 | 119.9° | 24.7° |
| C11 | N3 | C14 | H7 | 120.1° | 144.8° |
| C15 | C12 | N4 | C13 | 177.0° | 180.0° |
| C12 | C15 | H1 | H2 | 120.0° | 120.0° |
| C12 | C15 | H1 | H3 | 120.0° | 120.1° |
| C12 | C15 | H2 | H3 | 120.0° | 120.1° |
| C11 | C6 | C7 | C8 | 175.9° | 179.8° |
| C6 | C11 | C13 | N4 | 173.2° | 179.8° |
| C11 | C6 | C7 | C9 | 4.4° | 0.0° |
| C6 | C11 | C13 | H4 | 6.8° | 0.2° |
| C11 | C6 | C5 | H8 | 3.7° | 0.1° |
| C7 | C6 | C11 | C13 | 68.2° | 66.3° |
| C6 | C7 | C8 | C9 | 179.8° | 179.8° |
| C6 | C7 | C8 | S2 | 179.1° | 179.7° |
| C6 | C7 | C9 | N5 | 1.2° | 0.0° |
| C6 | C7 | C9 | C10 | 180.0° | 179.2° |
| C7 | C6 | C5 | H8 | 177.9° | 179.8° |
| C12 | N4 | C13 | C11 | 2.3° | 0.0° |
| N4 | C12 | C15 | H1 | 0.0° | 90.1° |
| N4 | C12 | C15 | H2 | 120.0° | 150.0° |
| N4 | C12 | C15 | H3 | 120.0° | 30.0° |
| C12 | N4 | C13 | H4 | 177.7° | 179.9° |
| C11 | C13 | N4 | H4 | 180.0° | 179.9° |
| C7 | C8 | S2 | C10 | 1.3° | 0.3° |
| C8 | C7 | C9 | N5 | 178.6° | 179.7° |
| C8 | C7 | C9 | C10 | 0.3° | 0.6° |
| S2 | C8 | C7 | C9 | 1.1° | 0.1° |
| C8 | S2 | C10 | C9 | 1.1° | 0.6° |
| C8 | S2 | C10 | S3 | 178.8° | 180.0° |
| C7 | C9 | C10 | S2 | 0.7° | 0.8° |
| C7 | C9 | N5 | C10 | 178.7° | 179.1° |
| C7 | C9 | C10 | S3 | 179.2° | 179.8° |
| C7 | C9 | N5 | H11 | 180.0° | 7.5° |
| C7 | C9 | N5 | H12 | 60.0° | 172.5° |
| S2 | C10 | C9 | N5 | 179.5° | 179.9° |
| S2 | C10 | C9 | S3 | 179.9° | 179.4° |
| S2 | C10 | S3 | O1 | 42.1° | 164.3° |
| S2 | C10 | S3 | C16 | 69.2° | 0.0° |
| S2 | C10 | S3 | H23 | 172.8° | 120.0° |
| N5 | C9 | C10 | S3 | 0.4° | 0.7° |
| C9 | N5 | H11 | H12 | 120.0° | 179.9° |
| C9 | C10 | S3 | O1 | 137.8° | 15.0° |
| C9 | C10 | S3 | C16 | 110.9° | 179.3° |
| C10 | C9 | N5 | H11 | 1.3° | 171.6° |
| C10 | C9 | N5 | H12 | 118.7° | 8.5° |
| C9 | C10 | S3 | H23 | 7.0° | 60.7° |
| C10 | S3 | O1 | C16 | 101.7° | 164.3° |
| C10 | S3 | O1 | H23 | 128.0° | 75.7° |
| C10 | S3 | C16 | H23 | 118.3° | 90.0° |
| C10 | S3 | C16 | C17 | 164.3° | 155.0° |
| C10 | S3 | O1 | H13 | 180.0° | 91.9° |
| C10 | S3 | C16 | H14 | 44.2° | 35.0° |
| C10 | S3 | C16 | H15 | 75.6° | 85.0° |
| O1 | S3 | C16 | H23 | 133.0° | 90.0° |
| O1 | S3 | C16 | C17 | 87.0° | 25.0° |
| O1 | S3 | C16 | H14 | 152.9° | 145.0° |
| O1 | S3 | C16 | H15 | 33.1° | 95.0° |
| S3 | C16 | C17 | H14 | 120.1° | 119.9° |
| S3 | C16 | C17 | H15 | 120.1° | 120.0° |
| S3 | C16 | C17 | C18 | 166.2° | 178.6° |
| C16 | S3 | O1 | H13 | 78.3° | 72.4° |
| S3 | C16 | H14 | H15 | 119.7° | 120.0° |
| S3 | C16 | C17 | H16 | 73.4° | 61.4° |
| S3 | C16 | C17 | H17 | 45.8° | 58.6° |
| C16 | C17 | C18 | H16 | 120.4° | 120.1° |
| C16 | C17 | C18 | H17 | 120.4° | 120.0° |
| C16 | C17 | C18 | C19 | 171.2° | 180.0° |
| C17 | C16 | H14 | H15 | 119.6° | 120.0° |
| C16 | C17 | H16 | H17 | 118.8° | 120.0° |
| C16 | C17 | C18 | H18 | 50.9° | 60.0° |
| C16 | C17 | C18 | H19 | 68.5° | 60.0° |
| C17 | C16 | S3 | H23 | 46.0° | 65.0° |
| C17 | C18 | C19 | H18 | 120.3° | 120.0° |
| C17 | C18 | C19 | H19 | 120.3° | 120.0° |
| C18 | C17 | C16 | H14 | 46.1° | 58.6° |
| C18 | C17 | C16 | H15 | 73.7° | 61.4° |
| C18 | C17 | H16 | H17 | 118.8° | 119.9° |
| C17 | C18 | H18 | H19 | 119.3° | 119.9° |
| C17 | C18 | C19 | H20 | 180.0° | 60.0° |
| C17 | C18 | C19 | H21 | 60.0° | 60.0° |
| C17 | C18 | C19 | H22 | 60.0° | 180.0° |
| C19 | C18 | C17 | H16 | 68.4° | 59.9° |
| C19 | C18 | C17 | H17 | 50.8° | 60.0° |
| C19 | C18 | H18 | H19 | 119.3° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 119.9° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 120.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H9 | C2 | C1 | H10 | 0.9° | 0.2° |
| H13 | O1 | S3 | H23 | 52.0° | 167.5° |
| H14 | C16 | C17 | H16 | 166.5° | 178.7° |
| H14 | C16 | C17 | H17 | 74.3° | 61.3° |
| H14 | C16 | S3 | H23 | 74.1° | 55.0° |
| H15 | C16 | C17 | H16 | 46.7° | 58.6° |
| H15 | C16 | C17 | H17 | 165.9° | 178.6° |
| H15 | C16 | S3 | H23 | 166.1° | 175.0° |
| H16 | C17 | C18 | H18 | 171.3° | 180.0° |
| H16 | C17 | C18 | H19 | 51.8° | 60.1° |
| H17 | C17 | C18 | H18 | 69.5° | 60.0° |
| H17 | C17 | C18 | H19 | 171.0° | 180.0° |
| H18 | C18 | C19 | H20 | 59.7° | 180.0° |
| H18 | C18 | C19 | H21 | 179.7° | 60.0° |
| H18 | C18 | C19 | H22 | 60.3° | 60.0° |
| H19 | C18 | C19 | H20 | 59.8° | 60.0° |
| H19 | C18 | C19 | H21 | 60.3° | 180.0° |
| H19 | C18 | C19 | H22 | 179.8° | 60.0° |
| H20 | C19 | H21 | H22 | 120.0° | 120.1° |
