Compound | Fitting-points | Interatomic distances (Å) | RMS (Å) |
4-aminodiphenyl | C4O6C2 | 0.05, 0.10, 0.10 | 0.0073 |
4-aminodiphenyl | C4’C3’O8 | 0.07, 0.06, 0.04 | 0.0014 |
arsenic trioxide | O5O7P1 | 0.17, 0.16, 0.02 | 0.0041 |
arsenic trioxide | N1N2N3 | 0.17, 0.16, 0.17 | 0.0019 |
azathioprine | C2N3C8 | 0.07, 0.11, 0.04 | 0.0168 |
azathioprine | O5O3C1’ | 0.10, 0.08, 0.06 | 0.0000 |
bis(chloromethyl)ether | O5P1O3 | 0.08, 0.13, 0.11 | 0.0052 |
bis(chloromethyl)ether | C2C6N1 | 0.04, 0.04, 0.08 | 0.0009 |
1,3-butadiene | C2’C3’O3 | 0.09, 0.09, 0.00 | 0.0016 |
1,4-butanediol dimethane sulphonate (busulfan) | O5O3C2 | 0.06, 0.02, 0.04 | 0.0050 |
chlorambucil | O6C4C2 | 0.11, 0.06, 0.09 | 0.0069 |
chlorambucil | C4’C3’O8 | 0.07, 0.06, 0.02 | 0.0006 |
cyclophosphamide | O5P1O3 | 0.02, 0.05, 0.06 | 0.0087 |
cyclophosphamide | N1N2N3 | 0.06, 0.07, 0.02 | 0.0069 |
diethylstilbestrol | C4O6C2 | 0.05, 0.08, 0.09 | 0.0023 |
diethylstilbestrol | C4’C3’O8 | 0.07, 0.06, 0.06 | 0.0008 |
ethanol | C4’C3’O3 | 0.00, 0.00, 0.00 | 0.0000 |
phenacetin | O6N1C2 | 0.01, 0.02, 0.02 | 0.0037 |
phenacetin | C4’C3’O8 | 0.07, 0.06, 0.05 | 0.0017 |
tamoxifen | O6C4C2 | 0.10, 0.04, 0.12 | 0.0098 |
tamoxifen | C4’C3’O8 | 0.07, 0.06, 0.04 | 0.0001 |
TCDD (dioxin) | C4O6C2 | 0.04, 0.09, 0.10 | 0.0073 |
TCDD (dioxin) | O9C3’P1 | 0.04, 0.09, 0.09 | 0.0021 |
o-toluidine | C4’C3’O8 | 0.07, 0.06, 0.04 | 0.0004 |
o-toluidine | C4,N2,N1 | 0.06, 0.06, 0.05 | 0.0031 |
sulphuric acid | O8P1O5 | 0.07, 0.05, 0.10 | 0.0125 |
sulphuric acid | N1N2N3 | 0.03, 0.03, 0.06 | 0.0013 |
thiotepa | O8O3O5 | 0.06, 0.04, 0.02 | 0.0105 |
thiotepa | N1N2N3 | 0.09, 0.10, 0.05 | 0.0022 |
thorium dioxide | O3P1O5 | 0.06, 0.08, 0.06 | 0.0152 |
thorium dioxide | N1C2N2 | 0.08, 0.11, 0.08 | 0.0021 |
trichloroethylene | C2’C3’O3 | 0.06, 0.18, 0.18 | 0.0116 |
vinyl chloride | C2’C3’O5 | 0.05, 0.19, 0.19 | 0.0127 |