8C3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | S1 | sing | 1.76Å | 1.77Å | Aromatic |
| C10 | C8 | doub | 1.33Å | 1.37Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.71Å | Aromatic |
| C8 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.35Å | Aromatic |
| C4 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.44Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.49Å | |
| C1 | C2 | sing | 1.47Å | 1.52Å | |
| C11 | C3 | sing | 1.51Å | 1.48Å | |
| C3 | N3 | doub | 1.29Å | 1.30Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | N2 | sing | 1.35Å | 1.42Å | |
| N3 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C7 | sing | 1.46Å | 1.49Å | |
| C7 | C9 | sing | 1.51Å | 1.54Å | |
| O2 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | C13 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | N5 | sing | 1.47Å | 1.50Å | |
| N5 | C15 | sing | 1.47Å | 1.50Å | |
| N5 | C16 | sing | 1.47Å | 1.50Å | |
| C17 | C15 | sing | 1.53Å | 1.55Å | |
| C18 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | 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 | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C10 | C8 | 115.4° | 110.5° |
| C10 | S1 | C6 | 85.8° | 91.3° |
| S1 | C10 | H24 | 122.3° | 124.8° |
| C10 | C8 | C5 | 110.7° | 115.7° |
| C10 | C8 | H23 | 124.7° | 122.1° |
| C8 | C10 | H24 | 122.3° | 124.7° |
| S1 | C6 | C5 | 118.2° | 109.6° |
| S1 | C6 | C4 | 131.7° | 142.3° |
| C8 | C5 | C6 | 109.9° | 112.9° |
| C8 | C5 | N1 | 139.0° | 139.6° |
| C5 | C8 | H23 | 124.6° | 122.2° |
| C5 | C6 | C4 | 110.1° | 108.1° |
| C6 | C5 | N1 | 111.1° | 107.5° |
| C6 | C4 | C1 | 104.7° | 107.5° |
| C6 | C4 | H20 | 127.6° | 126.3° |
| C5 | N1 | C1 | 104.4° | 108.5° |
| C5 | N1 | C3 | 136.0° | 131.9° |
| C4 | C1 | N1 | 109.7° | 108.5° |
| C4 | C1 | C2 | 132.3° | 133.1° |
| C1 | C4 | H20 | 127.7° | 126.3° |
| C1 | N1 | C3 | 119.7° | 119.6° |
| N1 | C1 | C2 | 117.9° | 118.4° |
| N1 | C3 | C11 | 122.6° | 119.2° |
| N1 | C3 | N3 | 120.9° | 121.6° |
| C1 | C2 | O1 | 118.4° | 121.0° |
| C1 | C2 | N2 | 115.8° | 118.0° |
| C11 | C3 | N3 | 116.5° | 119.2° |
| C3 | C11 | H1 | 109.5° | 109.5° |
| C3 | C11 | H2 | 109.5° | 109.5° |
| C3 | C11 | H3 | 109.5° | 109.4° |
| C3 | N3 | N2 | 121.7° | 122.3° |
| O1 | C2 | N2 | 125.7° | 121.0° |
| C2 | N2 | N3 | 124.0° | 120.1° |
| C2 | N2 | C7 | 124.6° | 119.9° |
| N3 | N2 | C7 | 111.4° | 119.9° |
| N2 | C7 | C9 | 116.5° | 109.5° |
| N2 | C7 | H21 | 107.7° | 109.5° |
| N2 | C7 | H22 | 107.7° | 109.5° |
| C7 | C9 | O2 | 120.4° | 120.0° |
| C7 | C9 | N4 | 114.9° | 120.0° |
| C9 | C7 | H21 | 107.7° | 109.5° |
| C9 | C7 | H22 | 107.7° | 109.4° |
| O2 | C9 | N4 | 124.8° | 120.0° |
| C9 | N4 | C13 | 127.6° | 120.0° |
| C9 | N4 | H25 | 116.2° | 120.0° |
| N4 | C13 | C12 | 115.7° | 109.5° |
| N4 | C13 | H6 | 107.9° | 109.5° |
| N4 | C13 | H7 | 107.9° | 109.4° |
| C13 | N4 | H25 | 116.2° | 120.0° |
| C13 | C12 | C14 | 114.4° | 109.5° |
| C13 | C12 | H4 | 108.2° | 109.5° |
| C13 | C12 | H5 | 108.2° | 109.5° |
| C12 | C13 | H6 | 107.9° | 109.5° |
| C12 | C13 | H7 | 107.9° | 109.5° |
| C12 | C14 | N5 | 114.0° | 109.5° |
| C14 | C12 | H4 | 108.2° | 109.4° |
| C14 | C12 | H5 | 108.2° | 109.5° |
| C12 | C14 | H8 | 108.3° | 109.4° |
| C12 | C14 | H9 | 108.3° | 109.5° |
| C14 | N5 | C15 | 113.2° | 111.0° |
| C14 | N5 | C16 | 112.2° | 111.0° |
| N5 | C14 | H8 | 108.3° | 109.5° |
| N5 | C14 | H9 | 108.3° | 109.5° |
| C15 | N5 | C16 | 114.2° | 111.0° |
| N5 | C15 | C17 | 115.4° | 109.5° |
| N5 | C15 | H10 | 108.0° | 109.5° |
| N5 | C15 | H11 | 108.0° | 109.4° |
| N5 | C16 | C18 | 112.4° | 109.5° |
| N5 | C16 | H12 | 108.7° | 109.5° |
| N5 | C16 | H13 | 108.7° | 109.4° |
| C17 | C15 | H10 | 108.0° | 109.5° |
| C17 | C15 | H11 | 108.0° | 109.5° |
| C15 | C17 | H14 | 109.5° | 109.5° |
| C15 | C17 | H15 | 109.5° | 109.4° |
| C15 | C17 | H16 | 109.5° | 109.4° |
| C18 | C16 | H12 | 108.7° | 109.5° |
| C18 | C16 | H13 | 108.7° | 109.5° |
| C16 | C18 | H17 | 109.5° | 109.4° |
| C16 | C18 | H18 | 109.4° | 109.5° |
| C16 | C18 | H19 | 109.4° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.4° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H16 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H21 | C7 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C10 | C8 | H24 | 180.0° | 179.9° |
| S1 | C10 | C8 | C5 | 0.7° | 0.1° |
| C10 | S1 | C6 | C5 | 1.0° | 0.0° |
| C10 | S1 | C6 | C4 | 179.5° | 179.8° |
| S1 | C10 | C8 | H23 | 179.3° | 179.9° |
| C8 | C10 | S1 | C6 | 1.0° | 0.1° |
| C10 | C8 | C5 | H23 | 180.0° | 180.0° |
| C10 | C8 | C5 | C6 | 0.1° | 0.1° |
| C10 | C8 | C5 | N1 | 179.6° | 180.0° |
| S1 | C6 | C5 | C8 | 0.9° | 0.0° |
| S1 | C6 | C5 | C4 | 179.6° | 179.8° |
| S1 | C6 | C5 | N1 | 179.5° | 180.0° |
| S1 | C6 | C4 | C1 | 179.7° | 180.0° |
| S1 | C6 | C4 | H20 | 0.3° | 0.1° |
| C6 | S1 | C10 | H24 | 179.0° | 180.0° |
| C8 | C5 | C6 | N1 | 179.7° | 179.9° |
| C8 | C5 | C6 | C4 | 179.5° | 179.8° |
| C8 | C5 | N1 | C1 | 179.2° | 180.0° |
| C8 | C5 | N1 | C3 | 0.9° | 0.1° |
| C5 | C8 | C10 | H24 | 179.3° | 180.0° |
| C5 | C6 | C4 | C1 | 0.1° | 0.3° |
| C6 | C5 | N1 | C1 | 0.3° | 0.1° |
| C6 | C5 | N1 | C3 | 179.6° | 180.0° |
| C5 | C6 | C4 | H20 | 179.9° | 179.8° |
| C6 | C5 | C8 | H23 | 179.9° | 179.9° |
| C4 | C6 | C5 | N1 | 0.1° | 0.1° |
| C6 | C4 | C1 | H20 | 180.0° | 179.9° |
| C6 | C4 | C1 | N1 | 0.3° | 0.3° |
| C6 | C4 | C1 | C2 | 179.4° | 180.0° |
| C5 | N1 | C1 | C4 | 0.4° | 0.3° |
| C5 | N1 | C1 | C3 | 179.9° | 180.0° |
| C5 | N1 | C1 | C2 | 179.4° | 180.0° |
| C5 | N1 | C3 | C11 | 2.0° | 0.0° |
| C5 | N1 | C3 | N3 | 179.5° | 180.0° |
| N1 | C5 | C8 | H23 | 0.4° | 0.0° |
| C4 | C1 | N1 | C2 | 179.8° | 179.7° |
| C4 | C1 | N1 | C3 | 179.5° | 179.8° |
| C4 | C1 | C2 | O1 | 1.1° | 0.4° |
| C4 | C1 | C2 | N2 | 179.9° | 179.7° |
| C1 | N1 | C3 | C11 | 177.9° | 180.0° |
| C1 | N1 | C3 | N3 | 0.7° | 0.1° |
| N1 | C1 | C2 | O1 | 178.6° | 180.0° |
| N1 | C1 | C2 | N2 | 0.2° | 0.0° |
| N1 | C1 | C4 | H20 | 179.7° | 179.8° |
| C3 | N1 | C1 | C2 | 0.7° | 0.0° |
| N1 | C3 | C11 | N3 | 178.6° | 180.0° |
| N1 | C3 | N3 | N2 | 0.1° | 0.1° |
| N1 | C3 | C11 | H1 | 178.6° | 179.9° |
| N1 | C3 | C11 | H2 | 61.4° | 60.0° |
| N1 | C3 | C11 | H3 | 58.6° | 60.0° |
| C1 | C2 | O1 | N2 | 178.7° | 179.9° |
| C1 | C2 | N2 | N3 | 0.4° | 0.0° |
| C1 | C2 | N2 | C7 | 178.4° | 180.0° |
| C2 | C1 | C4 | H20 | 0.6° | 0.1° |
| C11 | C3 | N3 | N2 | 178.6° | 180.0° |
| C3 | C11 | H1 | H2 | 120.0° | 120.1° |
| C3 | C11 | H1 | H3 | 120.0° | 120.0° |
| C3 | C11 | H2 | H3 | 120.0° | 120.0° |
| C3 | N3 | N2 | C2 | 0.5° | 0.0° |
| C3 | N3 | N2 | C7 | 178.4° | 180.0° |
| N3 | C3 | C11 | H1 | 0.0° | 0.0° |
| N3 | C3 | C11 | H2 | 120.0° | 120.0° |
| N3 | C3 | C11 | H3 | 120.0° | 120.0° |
| O1 | C2 | N2 | N3 | 179.2° | 180.0° |
| O1 | C2 | N2 | C7 | 0.4° | 0.1° |
| C2 | N2 | N3 | C7 | 178.9° | 180.0° |
| C2 | N2 | C7 | C9 | 57.3° | 90.0° |
| C2 | N2 | C7 | H21 | 63.8° | 150.0° |
| C2 | N2 | C7 | H22 | 178.3° | 30.0° |
| N3 | N2 | C7 | C9 | 123.8° | 90.0° |
| N3 | N2 | C7 | H21 | 115.1° | 30.0° |
| N3 | N2 | C7 | H22 | 2.8° | 150.0° |
| N2 | C7 | C9 | H21 | 121.0° | 120.1° |
| N2 | C7 | C9 | H22 | 121.0° | 120.0° |
| N2 | C7 | C9 | O2 | 55.0° | 0.0° |
| N2 | C7 | C9 | N4 | 125.2° | 180.0° |
| N2 | C7 | H21 | H22 | 116.8° | 120.0° |
| C7 | C9 | O2 | N4 | 179.8° | 180.0° |
| C7 | C9 | N4 | C13 | 179.8° | 179.9° |
| C9 | C7 | H21 | H22 | 116.8° | 119.9° |
| C7 | C9 | N4 | H25 | 0.2° | 0.0° |
| O2 | C9 | N4 | C13 | 0.4° | 0.0° |
| O2 | C9 | C7 | H21 | 176.0° | 120.0° |
| O2 | C9 | C7 | H22 | 66.0° | 120.1° |
| O2 | C9 | N4 | H25 | 179.6° | 179.9° |
| C9 | N4 | C13 | H25 | 180.0° | 179.9° |
| C9 | N4 | C13 | C12 | 51.6° | 180.0° |
| C9 | N4 | C13 | H6 | 69.4° | 59.9° |
| C9 | N4 | C13 | H7 | 172.5° | 60.0° |
| N4 | C9 | C7 | H21 | 4.2° | 60.0° |
| N4 | C9 | C7 | H22 | 113.8° | 60.0° |
| N4 | C13 | C12 | H6 | 120.9° | 120.0° |
| N4 | C13 | C12 | H7 | 120.9° | 120.0° |
| N4 | C13 | C12 | C14 | 57.9° | 180.0° |
| N4 | C13 | C12 | H4 | 62.9° | 60.0° |
| N4 | C13 | C12 | H5 | 178.6° | 60.0° |
| N4 | C13 | H6 | H7 | 117.1° | 119.9° |
| C13 | C12 | C14 | H4 | 120.7° | 120.0° |
| C13 | C12 | C14 | H5 | 120.7° | 120.0° |
| C13 | C12 | C14 | N5 | 101.1° | 179.5° |
| C13 | C12 | H4 | H5 | 117.8° | 120.0° |
| C12 | C13 | H6 | H7 | 117.2° | 120.0° |
| C13 | C12 | C14 | H8 | 19.6° | 60.6° |
| C13 | C12 | C14 | H9 | 138.2° | 59.4° |
| C12 | C13 | N4 | H25 | 128.5° | 0.1° |
| C12 | C14 | N5 | H8 | 120.7° | 119.9° |
| C12 | C14 | N5 | H9 | 120.7° | 120.0° |
| C12 | C14 | N5 | C15 | 73.3° | 163.7° |
| C12 | C14 | N5 | C16 | 155.8° | 72.3° |
| C14 | C12 | H4 | H5 | 117.7° | 120.0° |
| C14 | C12 | C13 | H6 | 178.8° | 60.0° |
| C14 | C12 | C13 | H7 | 63.0° | 60.0° |
| C12 | C14 | H8 | H9 | 117.9° | 120.0° |
| C14 | N5 | C15 | C16 | 130.0° | 124.0° |
| C14 | N5 | C15 | C17 | 89.6° | 75.8° |
| C14 | N5 | C16 | C18 | 69.5° | 170.0° |
| N5 | C14 | C12 | H4 | 138.2° | 59.5° |
| N5 | C14 | C12 | H5 | 19.6° | 60.5° |
| N5 | C14 | H8 | H9 | 117.9° | 120.0° |
| C14 | N5 | C15 | H10 | 31.3° | 164.1° |
| C14 | N5 | C15 | H11 | 149.6° | 44.2° |
| C14 | N5 | C16 | H12 | 51.0° | 50.0° |
| C14 | N5 | C16 | H13 | 170.1° | 70.0° |
| N5 | C15 | C17 | H10 | 120.9° | 120.0° |
| N5 | C15 | C17 | H11 | 120.9° | 120.0° |
| C15 | N5 | C16 | C18 | 61.0° | 66.0° |
| C15 | N5 | C14 | H8 | 47.4° | 43.8° |
| C15 | N5 | C14 | H9 | 166.1° | 76.3° |
| N5 | C15 | H10 | H11 | 117.3° | 119.9° |
| C15 | N5 | C16 | H12 | 178.6° | 173.9° |
| C15 | N5 | C16 | H13 | 59.5° | 54.0° |
| N5 | C15 | C17 | H14 | 180.0° | 174.5° |
| N5 | C15 | C17 | H15 | 60.0° | 54.5° |
| N5 | C15 | C17 | H16 | 60.0° | 65.5° |
| C16 | N5 | C15 | C17 | 140.5° | 160.2° |
| N5 | C16 | C18 | H12 | 120.5° | 120.0° |
| N5 | C16 | C18 | H13 | 120.4° | 120.0° |
| C16 | N5 | C14 | H8 | 83.6° | 167.8° |
| C16 | N5 | C14 | H9 | 35.1° | 47.7° |
| C16 | N5 | C15 | H10 | 98.7° | 40.1° |
| C16 | N5 | C15 | H11 | 19.6° | 79.8° |
| N5 | C16 | H12 | H13 | 118.7° | 119.9° |
| N5 | C16 | C18 | H17 | 180.0° | 60.0° |
| N5 | C16 | C18 | H18 | 60.0° | 60.0° |
| N5 | C16 | C18 | H19 | 60.0° | 180.0° |
| C17 | C15 | H10 | H11 | 117.3° | 120.0° |
| C15 | C17 | H14 | H15 | 120.0° | 120.0° |
| C15 | C17 | H14 | H16 | 120.0° | 120.0° |
| C15 | C17 | H15 | H16 | 120.0° | 120.0° |
| C18 | C16 | H12 | H13 | 118.6° | 120.0° |
| C16 | C18 | H17 | H18 | 120.0° | 120.0° |
| C16 | C18 | H17 | H19 | 120.0° | 120.0° |
| C16 | C18 | H18 | H19 | 120.0° | 120.0° |
| H1 | C11 | H2 | H3 | 120.0° | 119.9° |
| H4 | C12 | C13 | H6 | 58.1° | 60.0° |
| H4 | C12 | C13 | H7 | 176.3° | 180.0° |
| H4 | C12 | C14 | H8 | 101.1° | 179.4° |
| H4 | C12 | C14 | H9 | 17.5° | 60.6° |
| H5 | C12 | C13 | H6 | 60.5° | 180.0° |
| H5 | C12 | C13 | H7 | 57.7° | 60.0° |
| H5 | C12 | C14 | H8 | 140.3° | 59.4° |
| H5 | C12 | C14 | H9 | 101.0° | 179.5° |
| H6 | C13 | N4 | H25 | 110.6° | 120.0° |
| H7 | C13 | N4 | H25 | 7.6° | 120.1° |
| H10 | C15 | C17 | H14 | 59.1° | 54.5° |
| H10 | C15 | C17 | H15 | 179.2° | 65.5° |
| H10 | C15 | C17 | H16 | 60.9° | 174.5° |
| H11 | C15 | C17 | H14 | 59.2° | 65.5° |
| H11 | C15 | C17 | H15 | 60.9° | 174.5° |
| H11 | C15 | C17 | H16 | 179.2° | 54.5° |
| H12 | C16 | C18 | H17 | 59.5° | 60.0° |
| H12 | C16 | C18 | H18 | 179.5° | 180.0° |
| H12 | C16 | C18 | H19 | 60.5° | 60.0° |
| H13 | C16 | C18 | H17 | 59.6° | 180.0° |
| H13 | C16 | C18 | H18 | 60.4° | 60.0° |
| H13 | C16 | C18 | H19 | 179.6° | 60.0° |
| H14 | C17 | H15 | H16 | 120.0° | 120.1° |
| H17 | C18 | H18 | H19 | 120.0° | 120.1° |
| H23 | C8 | C10 | H24 | 0.7° | 0.0° |
