7C6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.50Å | |
| O2 | S1 | doub | 1.42Å | 1.50Å | |
| S1 | C13 | sing | 1.76Å | 1.68Å | |
| S1 | N1 | sing | 1.66Å | 1.64Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | O4 | sing | 1.37Å | 1.35Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O4 | sing | 1.44Å | 1.42Å | |
| C19 | O5 | sing | 1.44Å | 1.42Å | |
| N1 | C10 | sing | 1.48Å | 1.48Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O5 | sing | 1.36Å | 1.33Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C1 | C11 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.55Å | 1.54Å | |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C2 | sing | 1.54Å | 1.53Å | |
| C9 | C8 | sing | 1.50Å | 1.54Å | |
| N3 | C6 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.50Å | 1.54Å | |
| C8 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.40Å | |
| C3 | N2 | sing | 1.34Å | 1.38Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C12 | sing | 1.46Å | 1.48Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O2 | 111.5° | 123.1° |
| O3 | S1 | C13 | 109.8° | 106.4° |
| O3 | S1 | N1 | 107.7° | 106.4° |
| O2 | S1 | C13 | 105.1° | 106.4° |
| O2 | S1 | N1 | 109.8° | 106.4° |
| C13 | S1 | N1 | 113.0° | 107.2° |
| S1 | C13 | C14 | 120.4° | 119.9° |
| S1 | C13 | C18 | 118.4° | 119.9° |
| S1 | N1 | C10 | 113.6° | 125.6° |
| S1 | N1 | C1 | 113.5° | 125.6° |
| C13 | C14 | C15 | 118.2° | 120.0° |
| C14 | C13 | C18 | 121.3° | 120.2° |
| C13 | C14 | H15 | 120.9° | 120.0° |
| C14 | C15 | O4 | 131.3° | 131.5° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C15 | C14 | H15 | 120.9° | 120.0° |
| C13 | C18 | C17 | 120.7° | 120.1° |
| C13 | C18 | H19 | 119.6° | 119.9° |
| O4 | C15 | C16 | 108.0° | 108.6° |
| C15 | O4 | C19 | 101.5° | 105.5° |
| C15 | C16 | C17 | 120.9° | 119.8° |
| C15 | C16 | O5 | 108.0° | 108.7° |
| C18 | C17 | C16 | 118.3° | 120.0° |
| C18 | C17 | H18 | 120.9° | 120.0° |
| C17 | C18 | H19 | 119.7° | 120.0° |
| O4 | C19 | O5 | 103.3° | 103.8° |
| O4 | C19 | H16 | 111.0° | 110.5° |
| O4 | C19 | H17 | 111.0° | 110.6° |
| C19 | O5 | C16 | 102.4° | 105.5° |
| O5 | C19 | H16 | 111.0° | 110.5° |
| O5 | C19 | H17 | 111.0° | 110.6° |
| C10 | N1 | C1 | 108.6° | 108.8° |
| N1 | C10 | C9 | 107.5° | 104.7° |
| N1 | C10 | H13 | 110.0° | 110.4° |
| N1 | C10 | H14 | 110.0° | 110.4° |
| N1 | C1 | C11 | 108.8° | 109.9° |
| N1 | C1 | C2 | 105.9° | 107.3° |
| N1 | C1 | H4 | 110.8° | 110.0° |
| C17 | C16 | O5 | 131.1° | 131.5° |
| C16 | C17 | H18 | 120.8° | 120.0° |
| C10 | C9 | C2 | 101.4° | 102.5° |
| C10 | C9 | C8 | 112.1° | 110.7° |
| C10 | C9 | H12 | 110.0° | 110.8° |
| C9 | C10 | H13 | 110.0° | 110.4° |
| C9 | C10 | H14 | 110.0° | 110.4° |
| C11 | C1 | C2 | 111.6° | 109.9° |
| C1 | C11 | H1 | 109.5° | 109.5° |
| C1 | C11 | H2 | 109.5° | 109.5° |
| C1 | C11 | H3 | 109.5° | 109.5° |
| C11 | C1 | H4 | 109.9° | 109.9° |
| C1 | C2 | C9 | 105.0° | 103.0° |
| C1 | C2 | C3 | 111.8° | 108.2° |
| C2 | C1 | H4 | 109.8° | 109.9° |
| C1 | C2 | H5 | 109.1° | 111.3° |
| N3 | C7 | C8 | 122.2° | 120.8° |
| C7 | N3 | C6 | 120.1° | 122.1° |
| N3 | C7 | H11 | 118.9° | 119.6° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C7 | C8 | C4 | 118.7° | 118.6° |
| C8 | C7 | H11 | 118.9° | 119.6° |
| C2 | C9 | C8 | 112.9° | 112.1° |
| C9 | C2 | C3 | 112.4° | 111.1° |
| C9 | C2 | H5 | 109.3° | 111.9° |
| C2 | C9 | H12 | 110.2° | 110.3° |
| C9 | C8 | C4 | 121.1° | 121.4° |
| C8 | C9 | H12 | 110.0° | 110.2° |
| N3 | C6 | C5 | 121.3° | 120.6° |
| N3 | C6 | H10 | 119.3° | 119.7° |
| C2 | C3 | N2 | 121.7° | 122.7° |
| C2 | C3 | O1 | 119.1° | 118.6° |
| C3 | C2 | H5 | 109.1° | 111.1° |
| C8 | C4 | C5 | 118.0° | 118.9° |
| C8 | C4 | N2 | 121.1° | 120.4° |
| C6 | C5 | C4 | 119.6° | 118.9° |
| C6 | C5 | H9 | 120.2° | 120.5° |
| C5 | C6 | H10 | 119.3° | 119.7° |
| C5 | C4 | N2 | 120.9° | 120.7° |
| C4 | C5 | H9 | 120.2° | 120.6° |
| C4 | N2 | C3 | 120.9° | 121.1° |
| C4 | N2 | C12 | 121.6° | 119.5° |
| N2 | C3 | O1 | 119.2° | 118.7° |
| C3 | N2 | C12 | 117.5° | 119.4° |
| N2 | C12 | H6 | 109.5° | 109.5° |
| N2 | C12 | H7 | 109.4° | 109.5° |
| N2 | C12 | H8 | 109.4° | 109.5° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.4° |
| H6 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 110.3° |
| H16 | C19 | H17 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O2 | C13 | 118.9° | 122.9° |
| O3 | S1 | O2 | N1 | 119.3° | 123.0° |
| O3 | S1 | C13 | N1 | 120.2° | 113.6° |
| O3 | S1 | C13 | C14 | 28.4° | 23.9° |
| O3 | S1 | C13 | C18 | 150.5° | 156.5° |
| O3 | S1 | N1 | C10 | 58.1° | 23.6° |
| O3 | S1 | N1 | C1 | 177.2° | 156.4° |
| O2 | S1 | C13 | N1 | 119.7° | 113.6° |
| O2 | S1 | C13 | C14 | 148.4° | 156.7° |
| O2 | S1 | C13 | C18 | 30.5° | 23.6° |
| O2 | S1 | N1 | C10 | 179.7° | 156.5° |
| O2 | S1 | N1 | C1 | 55.7° | 23.5° |
| S1 | C13 | C14 | C18 | 178.9° | 179.7° |
| S1 | C13 | C14 | C15 | 179.8° | 180.0° |
| S1 | C13 | C18 | C17 | 179.7° | 179.8° |
| C13 | S1 | N1 | C10 | 63.3° | 90.0° |
| C13 | S1 | N1 | C1 | 61.4° | 90.0° |
| S1 | C13 | C14 | H15 | 0.2° | 0.0° |
| S1 | C13 | C18 | H19 | 0.3° | 0.1° |
| N1 | S1 | C13 | C14 | 91.8° | 89.7° |
| N1 | S1 | C13 | C18 | 89.3° | 90.0° |
| S1 | N1 | C10 | C1 | 127.2° | 180.0° |
| S1 | N1 | C10 | C9 | 141.0° | 156.7° |
| S1 | N1 | C1 | C11 | 120.6° | 61.7° |
| S1 | N1 | C1 | C2 | 119.4° | 178.9° |
| S1 | N1 | C1 | H4 | 0.4° | 59.4° |
| S1 | N1 | C10 | H13 | 99.3° | 37.8° |
| S1 | N1 | C10 | H14 | 21.4° | 84.5° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | O4 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C18 | C17 | 1.4° | 0.5° |
| C14 | C13 | C18 | H19 | 178.6° | 179.7° |
| C15 | C14 | C13 | C18 | 1.4° | 0.3° |
| C14 | C15 | O4 | C16 | 179.8° | 180.0° |
| C14 | C15 | O4 | C19 | 156.0° | 162.8° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | O5 | 179.7° | 180.0° |
| C13 | C18 | C17 | H19 | 180.0° | 179.7° |
| C13 | C18 | C17 | C16 | 0.5° | 0.5° |
| C18 | C13 | C14 | H15 | 178.6° | 179.7° |
| C13 | C18 | C17 | H18 | 179.5° | 179.6° |
| C15 | O4 | C19 | O5 | 38.7° | 27.1° |
| O4 | C15 | C16 | C17 | 179.4° | 180.0° |
| O4 | C15 | C16 | O5 | 0.5° | 0.0° |
| O4 | C15 | C14 | H15 | 0.2° | 0.0° |
| C15 | O4 | C19 | H16 | 157.7° | 91.5° |
| C15 | O4 | C19 | H17 | 80.3° | 145.7° |
| C15 | C16 | C17 | C18 | 0.4° | 0.2° |
| C16 | C15 | O4 | C19 | 23.9° | 17.3° |
| C15 | C16 | O5 | C19 | 24.7° | 17.2° |
| C15 | C16 | C17 | O5 | 179.8° | 180.0° |
| C16 | C15 | C14 | H15 | 179.6° | 180.0° |
| C15 | C16 | C17 | H18 | 179.5° | 179.9° |
| C18 | C17 | C16 | H18 | 180.0° | 179.8° |
| C18 | C17 | C16 | O5 | 179.8° | 179.8° |
| O4 | C19 | O5 | H16 | 119.0° | 118.5° |
| O4 | C19 | O5 | H17 | 119.0° | 118.6° |
| O4 | C19 | O5 | C16 | 39.4° | 27.0° |
| O4 | C19 | H16 | H17 | 122.9° | 122.8° |
| C19 | O5 | C16 | C17 | 155.1° | 162.8° |
| O5 | C19 | H16 | H17 | 122.9° | 122.8° |
| N1 | C10 | C9 | H13 | 119.7° | 118.8° |
| N1 | C10 | C9 | H14 | 119.7° | 118.9° |
| C10 | N1 | C1 | C11 | 112.2° | 118.3° |
| C10 | N1 | C1 | C2 | 7.9° | 1.1° |
| N1 | C10 | C9 | C2 | 29.5° | 36.0° |
| N1 | C10 | C9 | C8 | 91.1° | 155.8° |
| C10 | N1 | C1 | H4 | 126.9° | 120.6° |
| N1 | C10 | C9 | H12 | 146.1° | 81.6° |
| N1 | C10 | H13 | H14 | 120.9° | 122.3° |
| C1 | N1 | C10 | C9 | 13.8° | 23.3° |
| N1 | C1 | C11 | C2 | 116.5° | 117.8° |
| N1 | C1 | C11 | H4 | 121.5° | 121.2° |
| N1 | C1 | C2 | H4 | 119.7° | 119.6° |
| N1 | C1 | C2 | C9 | 26.7° | 21.4° |
| N1 | C1 | C2 | C3 | 148.8° | 96.3° |
| N1 | C1 | C11 | H1 | 180.0° | 170.3° |
| N1 | C1 | C11 | H2 | 60.0° | 69.6° |
| N1 | C1 | C11 | H3 | 60.0° | 50.4° |
| N1 | C1 | C2 | H5 | 90.4° | 141.4° |
| C1 | N1 | C10 | H13 | 133.5° | 142.2° |
| C1 | N1 | C10 | H14 | 105.8° | 95.5° |
| C16 | C17 | C18 | H19 | 179.5° | 179.8° |
| C16 | O5 | C19 | H16 | 158.4° | 91.5° |
| C16 | O5 | C19 | H17 | 79.6° | 145.6° |
| O5 | C16 | C17 | H18 | 0.3° | 0.1° |
| C10 | C9 | C2 | C1 | 33.7° | 34.5° |
| C10 | C9 | C8 | C7 | 42.1° | 91.4° |
| C10 | C9 | C2 | C8 | 120.1° | 118.7° |
| C10 | C9 | C2 | H12 | 116.5° | 118.0° |
| C10 | C9 | C8 | H12 | 122.8° | 122.9° |
| C10 | C9 | C2 | C3 | 155.4° | 81.1° |
| C10 | C9 | C8 | C4 | 139.0° | 87.8° |
| C10 | C9 | C2 | H5 | 83.3° | 154.1° |
| C9 | C10 | H13 | H14 | 120.9° | 122.3° |
| C11 | C1 | C2 | H4 | 122.1° | 121.0° |
| C11 | C1 | C2 | C9 | 91.6° | 140.8° |
| C11 | C1 | C2 | C3 | 30.6° | 23.1° |
| C1 | C11 | H1 | H2 | 120.0° | 120.0° |
| C1 | C11 | H1 | H3 | 120.0° | 120.0° |
| C1 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | C1 | C2 | H5 | 151.4° | 99.2° |
| C1 | C2 | C9 | C3 | 121.7° | 115.6° |
| C1 | C2 | C9 | H5 | 116.9° | 119.6° |
| C1 | C2 | C9 | C8 | 86.4° | 153.3° |
| C1 | C2 | C3 | H5 | 120.8° | 122.5° |
| C1 | C2 | C3 | N2 | 92.2° | 142.7° |
| C1 | C2 | C3 | O1 | 86.8° | 37.3° |
| C2 | C1 | C11 | H1 | 63.5° | 52.5° |
| C2 | C1 | C11 | H2 | 176.5° | 172.6° |
| C2 | C1 | C11 | H3 | 56.5° | 67.4° |
| C1 | C2 | C9 | H12 | 150.2° | 83.5° |
| N3 | C7 | C8 | H11 | 180.0° | 179.9° |
| N3 | C7 | C8 | C9 | 179.3° | 178.6° |
| N3 | C7 | C8 | C4 | 0.5° | 0.6° |
| C7 | N3 | C6 | C5 | 0.2° | 0.4° |
| C7 | N3 | C6 | H10 | 179.8° | 179.6° |
| C7 | C8 | C9 | C2 | 155.9° | 154.8° |
| C7 | C8 | C9 | C4 | 178.8° | 179.1° |
| C8 | C7 | N3 | C6 | 0.2° | 0.1° |
| C7 | C8 | C4 | C5 | 0.6° | 1.0° |
| C7 | C8 | C4 | N2 | 179.4° | 179.3° |
| C7 | C8 | C9 | H12 | 80.6° | 31.6° |
| C2 | C9 | C8 | H12 | 123.5° | 123.3° |
| C9 | C2 | C3 | H5 | 121.4° | 125.2° |
| C2 | C9 | C8 | C4 | 25.3° | 26.0° |
| C9 | C2 | C3 | N2 | 25.6° | 30.3° |
| C9 | C2 | C3 | O1 | 155.4° | 149.7° |
| C9 | C2 | C1 | H4 | 146.3° | 98.2° |
| C2 | C9 | C10 | H13 | 149.2° | 154.9° |
| C2 | C9 | C10 | H14 | 90.2° | 82.9° |
| C8 | C9 | C2 | C3 | 35.3° | 37.6° |
| C9 | C8 | C4 | C5 | 179.5° | 178.1° |
| C9 | C8 | C4 | N2 | 0.6° | 1.5° |
| C8 | C9 | C2 | H5 | 156.6° | 87.2° |
| C9 | C8 | C7 | H11 | 0.7° | 1.5° |
| C8 | C9 | C10 | H13 | 28.6° | 85.4° |
| C8 | C9 | C10 | H14 | 149.2° | 36.9° |
| N3 | C6 | C5 | H10 | 180.0° | 180.0° |
| N3 | C6 | C5 | C4 | 0.3° | 0.1° |
| N3 | C6 | C5 | H9 | 179.7° | 179.9° |
| C6 | N3 | C7 | H11 | 179.8° | 180.0° |
| C2 | C3 | N2 | C4 | 1.0° | 6.1° |
| C2 | C3 | N2 | O1 | 179.0° | 180.0° |
| C2 | C3 | N2 | C12 | 179.5° | 173.9° |
| C3 | C2 | C1 | H4 | 91.5° | 144.2° |
| C3 | C2 | C9 | H12 | 88.1° | 160.8° |
| C8 | C4 | C5 | C6 | 0.5° | 0.8° |
| C8 | C4 | C5 | N2 | 180.0° | 179.6° |
| C8 | C4 | N2 | C3 | 12.5° | 9.9° |
| C8 | C4 | N2 | C12 | 165.9° | 170.1° |
| C8 | C4 | C5 | H9 | 179.4° | 179.2° |
| C4 | C8 | C7 | H11 | 179.5° | 179.3° |
| C4 | C8 | C9 | H12 | 98.2° | 149.3° |
| C6 | C5 | C4 | H9 | 180.0° | 180.0° |
| C6 | C5 | C4 | N2 | 179.5° | 179.6° |
| C5 | C4 | N2 | C3 | 167.5° | 170.5° |
| C5 | C4 | N2 | C12 | 14.1° | 9.5° |
| C4 | C5 | C6 | H10 | 179.7° | 179.9° |
| C4 | N2 | C3 | C12 | 178.5° | 180.0° |
| C4 | N2 | C3 | O1 | 180.0° | 173.9° |
| C4 | N2 | C12 | H6 | 180.0° | 90.0° |
| C4 | N2 | C12 | H7 | 60.0° | 30.0° |
| C4 | N2 | C12 | H8 | 60.0° | 150.0° |
| N2 | C4 | C5 | H9 | 0.5° | 0.4° |
| N2 | C3 | C2 | H5 | 147.0° | 94.9° |
| C3 | N2 | C12 | H6 | 1.5° | 90.0° |
| C3 | N2 | C12 | H7 | 121.5° | 150.0° |
| C3 | N2 | C12 | H8 | 118.5° | 30.0° |
| O1 | C3 | N2 | C12 | 1.5° | 6.1° |
| O1 | C3 | C2 | H5 | 34.0° | 85.1° |
| N2 | C12 | H6 | H7 | 120.0° | 120.0° |
| N2 | C12 | H6 | H8 | 120.0° | 120.1° |
| N2 | C12 | H7 | H8 | 119.9° | 120.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H1 | C11 | C1 | H4 | 58.5° | 68.5° |
| H2 | C11 | C1 | H4 | 61.4° | 51.5° |
| H3 | C11 | C1 | H4 | 178.5° | 171.5° |
| H4 | C1 | C2 | H5 | 29.3° | 21.8° |
| H5 | C2 | C9 | H12 | 33.3° | 36.1° |
| H6 | C12 | H7 | H8 | 120.1° | 119.9° |
| H9 | C5 | C6 | H10 | 0.3° | 0.1° |
| H12 | C9 | C10 | H13 | 94.2° | 37.2° |
| H12 | C9 | C10 | H14 | 26.5° | 159.5° |
| H18 | C17 | C18 | H19 | 0.5° | 0.1° |
