854
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| O3 | S | doub | 1.42Å | 1.40Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| O2 | S | doub | 1.42Å | 1.39Å | |
| C7 | N | sing | 1.47Å | 1.48Å | |
| N | S | sing | 1.66Å | 1.57Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| S | C8 | sing | 1.81Å | 1.67Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.25Å | |
| C2 | O | sing | 1.34Å | 1.42Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| O | C1 | sing | 1.45Å | 1.45Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 117.3° | 109.3° |
| C6 | C5 | C4 | 110.0° | 109.5° |
| C5 | C6 | H3 | 107.5° | 109.5° |
| C5 | C6 | H4 | 107.5° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.4° |
| C6 | C5 | H6 | 109.4° | 109.4° |
| C6 | C7 | N | 110.6° | 108.8° |
| C6 | C7 | H1 | 109.2° | 109.5° |
| C6 | C7 | H2 | 109.2° | 109.7° |
| C7 | C6 | H3 | 107.5° | 109.5° |
| C7 | C6 | H4 | 107.5° | 109.5° |
| O3 | S | O2 | 111.8° | 121.1° |
| O3 | S | N | 109.3° | 104.3° |
| O3 | S | C8 | 107.3° | 110.5° |
| C5 | C4 | C3 | 112.2° | 109.4° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C5 | C4 | H8 | 108.8° | 109.5° |
| C4 | C3 | N | 105.8° | 109.0° |
| C4 | C3 | C2 | 107.3° | 109.5° |
| C3 | C4 | H7 | 108.8° | 109.5° |
| C3 | C4 | H8 | 108.8° | 109.4° |
| C4 | C3 | H9 | 108.9° | 109.5° |
| O2 | S | N | 108.7° | 104.3° |
| O2 | S | C8 | 108.9° | 110.5° |
| C7 | N | S | 118.3° | 120.6° |
| C7 | N | C3 | 120.0° | 118.7° |
| N | C7 | H1 | 109.2° | 109.6° |
| N | C7 | H2 | 109.2° | 109.7° |
| S | N | C3 | 120.7° | 120.6° |
| N | S | C8 | 110.8° | 104.4° |
| N | C3 | C2 | 115.7° | 109.6° |
| N | C3 | H9 | 109.6° | 109.5° |
| S | C8 | C9 | 112.8° | 109.5° |
| S | C8 | H15 | 108.7° | 109.5° |
| S | C8 | H16 | 108.7° | 109.5° |
| C3 | C2 | O1 | 120.7° | 120.0° |
| C3 | C2 | O | 120.7° | 120.0° |
| C2 | C3 | H9 | 109.1° | 109.7° |
| C11 | C10 | C9 | 120.8° | 120.0° |
| C10 | C11 | C12 | 121.9° | 120.0° |
| C10 | C11 | H20 | 119.1° | 120.0° |
| C11 | C10 | H21 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C10 | C9 | C14 | 117.5° | 120.0° |
| C9 | C10 | H21 | 119.6° | 120.0° |
| O1 | C2 | O | 118.7° | 120.1° |
| C2 | O | C1 | 117.6° | 117.0° |
| C8 | C9 | C14 | 122.2° | 120.0° |
| C9 | C8 | H15 | 108.6° | 109.5° |
| C9 | C8 | H16 | 108.6° | 109.5° |
| C11 | C12 | C13 | 118.0° | 120.0° |
| C11 | C12 | H19 | 121.0° | 120.0° |
| C12 | C11 | H20 | 119.1° | 120.0° |
| C9 | C14 | C13 | 121.1° | 120.0° |
| C9 | C14 | H17 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H18 | 119.7° | 120.0° |
| C13 | C12 | H19 | 121.0° | 120.0° |
| C13 | C14 | H17 | 119.4° | 120.0° |
| C14 | C13 | H18 | 119.7° | 120.0° |
| O | C1 | C | 109.9° | 109.4° |
| O | C1 | H10 | 109.4° | 109.5° |
| O | C1 | H11 | 109.4° | 109.4° |
| C | C1 | H10 | 109.4° | 109.5° |
| C | C1 | H11 | 109.4° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H3 | 121.1° | 119.9° |
| C5 | C6 | C7 | H4 | 121.1° | 119.9° |
| C6 | C5 | C4 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | H6 | 120.1° | 120.0° |
| C6 | C5 | C4 | C3 | 57.0° | 61.3° |
| C5 | C6 | C7 | N | 35.3° | 54.6° |
| C5 | C6 | C7 | H1 | 84.9° | 65.2° |
| C5 | C6 | C7 | H2 | 155.4° | 174.6° |
| C5 | C6 | H3 | H4 | 116.4° | 120.1° |
| C6 | C5 | H5 | H6 | 119.8° | 120.0° |
| C6 | C5 | C4 | H7 | 63.4° | 178.7° |
| C6 | C5 | C4 | H8 | 177.4° | 58.6° |
| C7 | C6 | C5 | C4 | 43.3° | 61.3° |
| C6 | C7 | N | H1 | 120.2° | 119.8° |
| C6 | C7 | N | H2 | 120.2° | 120.0° |
| C6 | C7 | N | S | 147.3° | 126.4° |
| C6 | C7 | N | C3 | 44.0° | 53.3° |
| C6 | C7 | H1 | H2 | 119.5° | 120.3° |
| C7 | C6 | H3 | H4 | 116.5° | 120.1° |
| C7 | C6 | C5 | H5 | 163.4° | 58.7° |
| C7 | C6 | C5 | H6 | 76.8° | 178.7° |
| O3 | S | O2 | N | 120.8° | 116.8° |
| O3 | S | O2 | C8 | 118.4° | 131.5° |
| O3 | S | N | C7 | 45.9° | 23.4° |
| O3 | S | N | C8 | 118.1° | 116.1° |
| O3 | S | N | C3 | 145.5° | 156.9° |
| O3 | S | C8 | C9 | 55.3° | 68.4° |
| O3 | S | C8 | H15 | 175.8° | 171.6° |
| O3 | S | C8 | H16 | 65.2° | 51.6° |
| C5 | C4 | C3 | H7 | 120.4° | 120.0° |
| C5 | C4 | C3 | H8 | 120.4° | 120.0° |
| C5 | C4 | C3 | N | 61.9° | 54.4° |
| C5 | C4 | C3 | C2 | 62.2° | 174.3° |
| C4 | C5 | C6 | H3 | 164.4° | 178.7° |
| C4 | C5 | C6 | H4 | 77.9° | 58.6° |
| C4 | C5 | H5 | H6 | 119.8° | 120.0° |
| C5 | C4 | H7 | H8 | 118.8° | 120.1° |
| C5 | C4 | C3 | H9 | 179.8° | 65.4° |
| C4 | C3 | N | C7 | 56.9° | 53.2° |
| C4 | C3 | N | S | 134.7° | 126.4° |
| C4 | C3 | N | C2 | 118.7° | 119.8° |
| C4 | C3 | N | H9 | 117.4° | 119.8° |
| C4 | C3 | C2 | H9 | 117.9° | 120.1° |
| C4 | C3 | C2 | O1 | 56.5° | 66.6° |
| C4 | C3 | C2 | O | 124.3° | 113.5° |
| C3 | C4 | C5 | H5 | 177.1° | 58.7° |
| C3 | C4 | C5 | H6 | 63.1° | 178.8° |
| C3 | C4 | H7 | H8 | 118.7° | 119.9° |
| O2 | S | N | C7 | 168.2° | 151.3° |
| O2 | S | N | C8 | 119.6° | 116.1° |
| O2 | S | N | C3 | 23.2° | 29.0° |
| O2 | S | C8 | C9 | 65.9° | 68.4° |
| O2 | S | C8 | H15 | 54.6° | 51.7° |
| O2 | S | C8 | H16 | 173.6° | 171.6° |
| C7 | N | S | C3 | 168.6° | 179.7° |
| C7 | N | S | C8 | 72.2° | 92.6° |
| C7 | N | C3 | C2 | 61.8° | 173.1° |
| N | C7 | H1 | H2 | 119.5° | 120.3° |
| N | C7 | C6 | H3 | 156.4° | 174.5° |
| N | C7 | C6 | H4 | 85.9° | 65.3° |
| C7 | N | C3 | H9 | 174.3° | 66.5° |
| S | N | C3 | C2 | 106.6° | 6.6° |
| N | S | C8 | C9 | 174.6° | 180.0° |
| S | N | C7 | H1 | 92.5° | 113.9° |
| S | N | C7 | H2 | 27.1° | 6.4° |
| S | N | C3 | H9 | 17.3° | 113.8° |
| N | S | C8 | H15 | 64.9° | 60.0° |
| N | S | C8 | H16 | 54.1° | 60.0° |
| C3 | N | S | C8 | 96.4° | 87.0° |
| N | C3 | C2 | H9 | 124.2° | 120.3° |
| N | C3 | C2 | O1 | 174.4° | 53.0° |
| N | C3 | C2 | O | 6.4° | 127.0° |
| C3 | N | C7 | H1 | 76.2° | 66.5° |
| C3 | N | C7 | H2 | 164.2° | 173.3° |
| N | C3 | C4 | H7 | 58.5° | 174.4° |
| N | C3 | C4 | H8 | 177.7° | 65.6° |
| S | C8 | C9 | C10 | 98.1° | 90.3° |
| S | C8 | C9 | H15 | 120.5° | 120.0° |
| S | C8 | C9 | H16 | 120.5° | 120.0° |
| S | C8 | C9 | C14 | 81.0° | 90.0° |
| S | C8 | H15 | H16 | 118.5° | 120.0° |
| C3 | C2 | O1 | O | 179.2° | 179.9° |
| C3 | C2 | O | C1 | 173.3° | 180.0° |
| C2 | C3 | C4 | H7 | 177.4° | 65.7° |
| C2 | C3 | C4 | H8 | 58.2° | 54.3° |
| C11 | C10 | C9 | H21 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 178.9° | 179.8° |
| C10 | C11 | C12 | H20 | 180.0° | 179.8° |
| C11 | C10 | C9 | C14 | 2.0° | 0.5° |
| C10 | C11 | C12 | C13 | 0.5° | 0.2° |
| C10 | C11 | C12 | H19 | 179.5° | 179.8° |
| C10 | C9 | C8 | C14 | 179.1° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.5° |
| C10 | C9 | C14 | C13 | 2.5° | 0.3° |
| C10 | C9 | C8 | H15 | 141.4° | 149.7° |
| C10 | C9 | C8 | H16 | 22.4° | 29.7° |
| C10 | C9 | C14 | H17 | 177.5° | 179.8° |
| C9 | C10 | C11 | H20 | 179.5° | 179.7° |
| O1 | C2 | O | C1 | 7.5° | 0.1° |
| O1 | C2 | C3 | H9 | 61.4° | 173.3° |
| C2 | O | C1 | C | 149.1° | 180.0° |
| O | C2 | C3 | H9 | 117.8° | 6.6° |
| C2 | O | C1 | H10 | 90.9° | 60.0° |
| C2 | O | C1 | H11 | 29.0° | 60.0° |
| C8 | C9 | C14 | C13 | 178.4° | 180.0° |
| C9 | C8 | H15 | H16 | 118.5° | 120.0° |
| C8 | C9 | C14 | H17 | 1.6° | 0.1° |
| C8 | C9 | C10 | H21 | 1.1° | 0.3° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C12 | C11 | C10 | H21 | 179.5° | 180.0° |
| C9 | C14 | C13 | C12 | 1.5° | NaN° |
| C9 | C14 | C13 | H17 | 180.0° | 180.0° |
| C14 | C9 | C8 | H15 | 39.5° | 30.0° |
| C14 | C9 | C8 | H16 | 158.5° | 150.0° |
| C9 | C14 | C13 | H18 | 178.5° | 179.9° |
| C14 | C9 | C10 | H21 | 178.0° | 179.9° |
| C12 | C13 | C14 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | H17 | 178.5° | 180.0° |
| C13 | C12 | C11 | H20 | 179.5° | 180.0° |
| C14 | C13 | C12 | H19 | 180.0° | 180.0° |
| O | C1 | C | H10 | 120.1° | 120.0° |
| O | C1 | C | H11 | 120.0° | 120.0° |
| O | C1 | H10 | H11 | 119.8° | 120.0° |
| O | C1 | C | H12 | 180.0° | 180.0° |
| O | C1 | C | H13 | 60.0° | 60.0° |
| O | C1 | C | H14 | 60.0° | 60.0° |
| C | C1 | H10 | H11 | 119.8° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| H1 | C7 | C6 | H3 | 36.2° | 54.7° |
| H1 | C7 | C6 | H4 | 153.9° | 174.9° |
| H2 | C7 | C6 | H3 | 83.4° | 65.5° |
| H2 | C7 | C6 | H4 | 34.3° | 54.7° |
| H3 | C6 | C5 | H5 | 75.5° | 61.2° |
| H3 | C6 | C5 | H6 | 44.3° | 58.8° |
| H4 | C6 | C5 | H5 | 42.2° | 178.6° |
| H4 | C6 | C5 | H6 | 162.0° | 61.4° |
| H5 | C5 | C4 | H7 | 56.7° | 61.3° |
| H5 | C5 | C4 | H8 | 62.5° | 178.6° |
| H6 | C5 | C4 | H7 | 176.5° | 58.7° |
| H6 | C5 | C4 | H8 | 57.3° | 61.3° |
| H7 | C4 | C3 | H9 | 59.4° | 54.6° |
| H8 | C4 | C3 | H9 | 59.8° | 174.6° |
| H10 | C1 | C | H12 | 59.9° | 60.0° |
| H10 | C1 | C | H13 | 179.9° | 180.0° |
| H10 | C1 | C | H14 | 60.1° | 59.9° |
| H11 | C1 | C | H12 | 60.0° | 60.0° |
| H11 | C1 | C | H13 | 60.0° | 59.9° |
| H11 | C1 | C | H14 | 180.0° | 180.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H17 | C14 | C13 | H18 | 1.5° | 0.0° |
| H18 | C13 | C12 | H19 | 0.0° | 0.0° |
| H19 | C12 | C11 | H20 | 0.5° | 0.0° |
| H20 | C11 | C10 | H21 | 0.5° | 0.2° |
