W36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C6 | sing | 1.35Å | 1.20Å | |
| O | S | doub | 1.42Å | 1.32Å | |
| C6 | C5 | doub | 1.38Å | 1.31Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.34Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.24Å | |
| C1 | C | sing | 1.51Å | 1.37Å | |
| C1 | C2 | doub | 1.38Å | 1.29Å | Aromatic |
| S | N | sing | 1.66Å | 1.53Å | |
| S | C7 | sing | 1.81Å | 1.56Å | |
| C4 | N | sing | 1.40Å | 1.27Å | |
| C4 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.28Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | N1 | sing | 1.47Å | 1.36Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C6 | C5 | 118.0° | 120.0° |
| F | C6 | C1 | 120.3° | 120.0° |
| O | S | O1 | 117.6° | 121.0° |
| O | S | N | 91.9° | 104.3° |
| O | S | C7 | 112.6° | 110.5° |
| C5 | C6 | C1 | 121.4° | 120.0° |
| C6 | C5 | C4 | 114.9° | 119.9° |
| C6 | C5 | H8 | 122.6° | 120.0° |
| C6 | C1 | C | 129.3° | 120.0° |
| C6 | C1 | C2 | 118.5° | 120.1° |
| C5 | C4 | N | 110.4° | 120.1° |
| C5 | C4 | C3 | 123.3° | 119.9° |
| C4 | C5 | H8 | 122.5° | 120.1° |
| O1 | S | N | 126.4° | 104.3° |
| O1 | S | C7 | 106.0° | 110.5° |
| C | C1 | C2 | 111.8° | 119.9° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H10 | 119.9° | 120.0° |
| N | S | C7 | 101.2° | 104.5° |
| S | N | C4 | 146.8° | 120.0° |
| S | N | H11 | 99.5° | 120.0° |
| S | C7 | C8 | 105.4° | 109.5° |
| S | C7 | H4 | 110.4° | 109.5° |
| S | C7 | H5 | 110.5° | 109.5° |
| N | C4 | C3 | 125.5° | 120.1° |
| C4 | N | H11 | 99.5° | 120.0° |
| C4 | C3 | C2 | 121.4° | 120.0° |
| C4 | C3 | H9 | 119.3° | 120.1° |
| C2 | C3 | H9 | 119.3° | 120.0° |
| C3 | C2 | H10 | 119.9° | 119.9° |
| C7 | C8 | N1 | 102.6° | 109.5° |
| C8 | C7 | H4 | 110.5° | 109.5° |
| C8 | C7 | H5 | 110.5° | 109.5° |
| C7 | C8 | H6 | 111.2° | 109.5° |
| C7 | C8 | H7 | 111.2° | 109.5° |
| C8 | N1 | H1 | 109.5° | 111.0° |
| C8 | N1 | H2 | 109.4° | 111.0° |
| N1 | C8 | H6 | 111.2° | 109.5° |
| N1 | C8 | H7 | 111.2° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C6 | C5 | C1 | 173.7° | 180.0° |
| F | C6 | C5 | C4 | 177.9° | 180.0° |
| F | C6 | C1 | C | 7.1° | 0.1° |
| F | C6 | C1 | C2 | 179.7° | 179.7° |
| F | C6 | C5 | H8 | 2.2° | 0.3° |
| O | S | O1 | N | 115.5° | 116.8° |
| O | S | O1 | C7 | 127.0° | 131.5° |
| O | S | N | C7 | 113.5° | 116.1° |
| O | S | N | C4 | 126.5° | 52.4° |
| O | S | C7 | C8 | 41.8° | 70.7° |
| O | S | C7 | H4 | 77.6° | 49.3° |
| O | S | C7 | H5 | 161.2° | 169.3° |
| O | S | N | H11 | 2.4° | 127.5° |
| C6 | C5 | C4 | H8 | 180.0° | 179.7° |
| C5 | C6 | C1 | C | 166.5° | 180.0° |
| C5 | C6 | C1 | C2 | 6.1° | 0.3° |
| C6 | C5 | C4 | N | 171.1° | 179.7° |
| C6 | C5 | C4 | C3 | 1.1° | 0.3° |
| C1 | C6 | C5 | C4 | 4.2° | 0.0° |
| C6 | C1 | C | C2 | 173.1° | 179.6° |
| C6 | C1 | C2 | C3 | 2.3° | 0.4° |
| C1 | C6 | C5 | H8 | 175.9° | 179.7° |
| C6 | C1 | C2 | H10 | 177.7° | 179.7° |
| C6 | C1 | C | H12 | 85.3° | 89.7° |
| C6 | C1 | C | H13 | 154.7° | 30.3° |
| C6 | C1 | C | H14 | 34.7° | 150.3° |
| C5 | C4 | N | S | 143.7° | 104.6° |
| C5 | C4 | N | C3 | 169.7° | 180.0° |
| C5 | C4 | C3 | C2 | 5.0° | 0.2° |
| C5 | C4 | C3 | H9 | 175.0° | 180.0° |
| C5 | C4 | N | H11 | 19.5° | 75.5° |
| O1 | S | N | C7 | 119.7° | 116.1° |
| O1 | S | N | C4 | 0.3° | 179.8° |
| O1 | S | C7 | C8 | 171.7° | 66.0° |
| O1 | S | C7 | H4 | 52.3° | 174.0° |
| O1 | S | C7 | H5 | 69.0° | 54.0° |
| O1 | S | N | H11 | 124.4° | 0.3° |
| C | C1 | C2 | C3 | 171.6° | 180.0° |
| C | C1 | C2 | H10 | 8.4° | 0.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 2.9° | 0.1° |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C1 | C2 | C3 | H9 | 177.1° | 179.7° |
| C2 | C1 | C | H12 | 87.7° | 89.9° |
| C2 | C1 | C | H13 | 32.3° | 150.0° |
| C2 | C1 | C | H14 | 152.3° | 30.1° |
| S | N | C4 | H11 | 124.1° | 179.9° |
| S | N | C4 | C3 | 26.1° | 75.4° |
| N | S | C7 | C8 | 55.0° | 177.7° |
| N | S | C7 | H4 | 174.4° | 62.3° |
| N | S | C7 | H5 | 64.3° | 57.7° |
| C7 | S | N | C4 | 120.0° | 63.7° |
| S | C7 | C8 | H4 | 119.3° | 120.0° |
| S | C7 | C8 | H5 | 119.4° | 120.0° |
| S | C7 | C8 | N1 | 174.7° | 180.0° |
| S | C7 | H4 | H5 | 121.8° | 120.0° |
| S | C7 | C8 | H6 | 55.8° | 60.0° |
| S | C7 | C8 | H7 | 66.4° | 60.0° |
| C7 | S | N | H11 | 115.9° | 116.4° |
| N | C4 | C3 | C2 | 173.5° | 179.8° |
| N | C4 | C5 | H8 | 8.8° | 0.0° |
| N | C4 | C3 | H9 | 6.5° | 0.1° |
| C4 | C3 | C2 | H9 | 180.0° | 179.8° |
| C3 | C4 | C5 | H8 | 178.8° | 180.0° |
| C4 | C3 | C2 | H10 | 177.1° | 180.0° |
| C3 | C4 | N | H11 | 150.2° | 104.5° |
| C7 | C8 | N1 | H6 | 118.9° | 120.0° |
| C7 | C8 | N1 | H7 | 118.9° | 120.0° |
| C7 | C8 | N1 | H1 | 180.0° | 180.0° |
| C7 | C8 | N1 | H2 | 60.0° | 56.0° |
| C8 | C7 | H4 | H5 | 121.9° | 120.0° |
| C7 | C8 | H6 | H7 | 123.2° | 120.0° |
| C8 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C8 | C7 | H4 | 66.0° | 59.9° |
| N1 | C8 | C7 | H5 | 55.3° | 60.0° |
| N1 | C8 | H6 | H7 | 123.2° | 120.0° |
| H1 | N1 | C8 | H6 | 61.1° | 60.0° |
| H1 | N1 | C8 | H7 | 61.1° | 60.0° |
| H2 | N1 | C8 | H6 | 178.9° | 64.0° |
| H2 | N1 | C8 | H7 | 58.9° | 176.0° |
| H4 | C7 | C8 | H6 | 175.1° | 180.0° |
| H4 | C7 | C8 | H7 | 52.9° | 60.0° |
| H5 | C7 | C8 | H6 | 63.6° | 60.0° |
| H5 | C7 | C8 | H7 | 174.3° | 180.0° |
| H9 | C3 | C2 | H10 | 2.9° | 0.2° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
